From debe83413a097e9e9f46ed0534a8841f06fac00e Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Thu, 3 Nov 2016 20:52:43 +0000
Subject: [PATCH] Moved collection of data for analysis to separate action
Also tidied up how STRIDE and USE_ALL_DATA works for analysis
objects. Now everything works in a manner similar to GRID
---
.../analysis.0.mymatrix3.dat.reference | 12 +-
regtest/analysis/rt-calc-dissims/colv_in | 1 +
.../rt-calc-dissims/output-fps.pdb.reference | 12 +-
.../output-stride.pdb.reference | 20 +-
regtest/analysis/rt-calc-dissims/plumed.dat | 9 +-
regtest/analysis/rt-calc-dissims2/config | 4 +-
.../configs-stride.pdb.reference | 230 +-
regtest/analysis/rt-calc-dissims2/plumed.dat | 4 +-
regtest/analysis/rt-read-dissims2/config | 3 +-
.../configs-stride.pdb.reference | 220 +-
regtest/analysis/rt-read-dissims2/plumed.dat | 4 +-
regtest/analysis/rt-read-dissims2/traj.xyz | 660 +++++
regtest/analysis/rt-reselect-land/config | 4 +-
regtest/analysis/rt-reselect-land/plumed.dat | 7 +-
.../rt-store-print/output-all.pdb.reference | 1 -
.../rt-store-print/output-reuse.pdb.reference | 1 -
.../output-stride.pdb.reference | 8 +-
regtest/analysis/rt-store-print/plumed.dat | 12 +-
.../dimred/rt-mds/analysis.0.embed.reference | 1024 +++----
.../rt-mds/analysis.0.list_embed.reference | 2 +-
regtest/dimred/rt-mds/embed.reference | 1024 +++----
regtest/dimred/rt-mds/list_embed.reference | 4 +-
regtest/dimred/rt-mds/plumed.dat | 7 +-
.../dimred/rt-mds2/analysis.0.embed.reference | 2596 ++++++++---------
.../rt-mds2/analysis.0.list_embed.reference | 2 +-
regtest/dimred/rt-mds2/embed.reference | 2596 ++++++++---------
regtest/dimred/rt-mds2/list_embed.reference | 4 +-
regtest/dimred/rt-mds2/plumed.dat | 8 +-
.../dimred/rt-pca-2/pca-comp.pdb.reference | 8 +-
regtest/dimred/rt-pca-2/plumed.dat | 3 +-
regtest/dimred/rt-pca/pca-comp.pdb.reference | 138 +-
regtest/dimred/rt-pca/plumed.dat | 3 +-
regtest/dimred/rt-smap-osample/plumed.dat | 5 +-
regtest/dimred/rt-smap-osample/plumed.in | 1 +
regtest/dimred/rt-smap-pointwise/plumed.dat | 5 +-
regtest/dimred/rt-smap-pointwise/plumed.in | 1 +
regtest/dimred/rt-smap-read/plumed.dat | 2 +-
regtest/dimred/rt-smap-read/smap.pdb | 252 +-
regtest/dimred/rt-smap-smacof/plumed.dat | 5 +-
regtest/dimred/rt-smap-smacof/plumed.in | 1 +
regtest/dimred/rt-smap1/plumed.dat | 5 +-
.../rt-pathtools-1/mypath.pdb.reference | 4 +-
.../rt-pathtools-2/mypath.pdb.reference | 78 +-
.../rt-pathtools-3/path-out.pdb.reference | 260 +-
src/analysis/AnalysisBase.cpp | 54 +-
src/analysis/AnalysisBase.h | 42 +-
src/analysis/AnalysisWithDataCollection.cpp | 365 ---
src/analysis/AnalysisWithDataCollection.h | 157 -
src/analysis/DataCollectionObject.cpp | 63 +
src/analysis/DataCollectionObject.h | 73 +
src/analysis/EuclideanDissimilarityMatrix.cpp | 80 +-
src/analysis/LandmarkSelectionBase.h | 17 +-
src/analysis/OutputColvarFile.cpp | 49 +-
src/analysis/OutputPDBFile.cpp | 29 +-
src/analysis/PrintDissimilarityMatrix.cpp | 1 +
src/analysis/ReadAnalysisFrames.cpp | 92 +-
src/analysis/ReadAnalysisFrames.h | 67 +-
src/analysis/ReadDissimilarityMatrix.cpp | 58 +-
src/analysis/ReselectLandmarks.cpp | 3 +-
src/colvar/DRMSD.cpp | 2 +-
src/colvar/PropertyMap.cpp | 3 +-
src/core/ActionWithArguments.cpp | 9 +-
src/dimred/DimensionalityReductionBase.cpp | 22 +-
src/dimred/DimensionalityReductionBase.h | 6 +-
src/dimred/PCA.cpp | 162 +-
src/dimred/ProjectNonLandmarkPoints.cpp | 30 +-
src/dimred/SketchMapRead.cpp | 116 +-
src/mapping/Mapping.cpp | 32 +-
src/mapping/Mapping.h | 9 +-
src/mapping/PCAVars.cpp | 7 +-
src/mapping/Path.cpp | 6 -
src/mapping/PathReparameterization.cpp | 8 +-
src/mapping/PathTools.cpp | 48 +-
src/mapping/PropertyMap.cpp | 4 +-
src/mapping/TrigonometricPathVessel.cpp | 8 +-
src/reference/DRMSD.cpp | 12 +-
src/reference/DRMSD.h | 2 +-
src/reference/Direction.cpp | 2 +-
src/reference/IntermolecularDRMSD.cpp | 2 +-
src/reference/IntramolecularDRMSD.cpp | 2 +-
src/reference/MetricRegister.h | 7 +-
src/reference/MultiDomainRMSD.cpp | 21 +-
src/reference/ReferenceArguments.cpp | 39 +-
src/reference/ReferenceArguments.h | 2 -
src/reference/ReferenceAtoms.cpp | 40 -
src/reference/ReferenceAtoms.h | 4 -
src/reference/ReferenceConfiguration.cpp | 86 -
src/reference/ReferenceConfiguration.h | 75 -
src/tools/PDB.cpp | 150 +-
src/tools/PDB.h | 32 +-
90 files changed, 5625 insertions(+), 5723 deletions(-)
create mode 100644 regtest/analysis/rt-read-dissims2/traj.xyz
delete mode 100644 src/analysis/AnalysisWithDataCollection.cpp
delete mode 100644 src/analysis/AnalysisWithDataCollection.h
create mode 100644 src/analysis/DataCollectionObject.cpp
create mode 100644 src/analysis/DataCollectionObject.h
diff --git a/regtest/analysis/rt-calc-dissims/analysis.0.mymatrix3.dat.reference b/regtest/analysis/rt-calc-dissims/analysis.0.mymatrix3.dat.reference
index c41cddfd7..f68123f73 100644
--- a/regtest/analysis/rt-calc-dissims/analysis.0.mymatrix3.dat.reference
+++ b/regtest/analysis/rt-calc-dissims/analysis.0.mymatrix3.dat.reference
@@ -1,6 +1,6 @@
- 0.0000 1.0000 2.0000 3.0000 4.0000 5.0000
- 1.0000 0.0000 1.0000 2.0000 3.0000 4.0000
- 2.0000 1.0000 0.0000 1.0000 2.0000 3.0000
- 3.0000 2.0000 1.0000 0.0000 1.0000 2.0000
- 4.0000 3.0000 2.0000 1.0000 0.0000 1.0000
- 5.0000 4.0000 3.0000 2.0000 1.0000 0.0000
+ 0.0000 0.0000 1.0000 2.0000 3.0000 4.0000
+ 0.0000 0.0000 1.0000 2.0000 3.0000 4.0000
+ 1.0000 1.0000 0.0000 1.0000 2.0000 3.0000
+ 2.0000 2.0000 1.0000 0.0000 1.0000 2.0000
+ 3.0000 3.0000 2.0000 1.0000 0.0000 1.0000
+ 4.0000 4.0000 3.0000 2.0000 1.0000 0.0000
diff --git a/regtest/analysis/rt-calc-dissims/colv_in b/regtest/analysis/rt-calc-dissims/colv_in
index bbcb4dd1b..18c11d7b3 100644
--- a/regtest/analysis/rt-calc-dissims/colv_in
+++ b/regtest/analysis/rt-calc-dissims/colv_in
@@ -1,4 +1,5 @@
#! FIELDS time data
+0 10
0 0
1 0
2 1
diff --git a/regtest/analysis/rt-calc-dissims/output-fps.pdb.reference b/regtest/analysis/rt-calc-dissims/output-fps.pdb.reference
index 65dc7ce75..c2b26eacc 100644
--- a/regtest/analysis/rt-calc-dissims/output-fps.pdb.reference
+++ b/regtest/analysis/rt-calc-dissims/output-fps.pdb.reference
@@ -1,18 +1,18 @@
-DESCRIPTION: analysis data from calculation done by @8 at time 12.000000
+DESCRIPTION: analysis data from calculation done by @9 at time 13.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=6.000000
-REMARK TYPE=EUCLIDEAN
REMARK ARG=d1
REMARK d1=7.000000
END
-DESCRIPTION: analysis data from calculation done by @8 at time 12.000000
+DESCRIPTION: analysis data from calculation done by @9 at time 13.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=5.000000
-REMARK TYPE=EUCLIDEAN
REMARK ARG=d1
REMARK d1=0.000000
END
-DESCRIPTION: analysis data from calculation done by @8 at time 12.000000
+DESCRIPTION: analysis data from calculation done by @9 at time 13.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=2.000000
-REMARK TYPE=EUCLIDEAN
REMARK ARG=d1
REMARK d1=11.000000
END
diff --git a/regtest/analysis/rt-calc-dissims/output-stride.pdb.reference b/regtest/analysis/rt-calc-dissims/output-stride.pdb.reference
index a770b170a..a1459f22e 100644
--- a/regtest/analysis/rt-calc-dissims/output-stride.pdb.reference
+++ b/regtest/analysis/rt-calc-dissims/output-stride.pdb.reference
@@ -1,30 +1,30 @@
-DESCRIPTION: analysis data from calculation done by @5 at time 12.000000
+DESCRIPTION: analysis data from calculation done by @6 at time 13.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=2.000000
-REMARK TYPE=EUCLIDEAN
REMARK ARG=d1
REMARK d1=0.000000
END
-DESCRIPTION: analysis data from calculation done by @5 at time 12.000000
+DESCRIPTION: analysis data from calculation done by @6 at time 13.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=2.000000
-REMARK TYPE=EUCLIDEAN
REMARK ARG=d1
REMARK d1=1.000000
END
-DESCRIPTION: analysis data from calculation done by @5 at time 12.000000
+DESCRIPTION: analysis data from calculation done by @6 at time 13.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=2.000000
-REMARK TYPE=EUCLIDEAN
REMARK ARG=d1
REMARK d1=3.000000
END
-DESCRIPTION: analysis data from calculation done by @5 at time 12.000000
+DESCRIPTION: analysis data from calculation done by @6 at time 13.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=2.000000
-REMARK TYPE=EUCLIDEAN
REMARK ARG=d1
REMARK d1=5.000000
END
-DESCRIPTION: analysis data from calculation done by @5 at time 12.000000
+DESCRIPTION: analysis data from calculation done by @6 at time 13.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=5.000000
-REMARK TYPE=EUCLIDEAN
REMARK ARG=d1
REMARK d1=7.000000
END
diff --git a/regtest/analysis/rt-calc-dissims/plumed.dat b/regtest/analysis/rt-calc-dissims/plumed.dat
index f55414cd7..c7343c346 100644
--- a/regtest/analysis/rt-calc-dissims/plumed.dat
+++ b/regtest/analysis/rt-calc-dissims/plumed.dat
@@ -1,6 +1,8 @@
d1: READ FILE=colv_in VALUES=data
-ss1: EUCLIDEAN_DISSIMILARITIES STRIDE=1 USE_ALL_DATA ARG=d1
+ff: COLLECT_FRAMES ARG=d1 STRIDE=1
+
+ss1: EUCLIDEAN_DISSIMILARITIES USE_OUTPUT_DATA_FROM=ff
PRINT_DISSIMILARITY_MATRIX USE_OUTPUT_DATA_FROM=ss1 FILE=mymatrix.dat FMT=%8.4f
ll1: LANDMARK_SELECT_STRIDE USE_OUTPUT_DATA_FROM=ss1 NLANDMARKS=5
@@ -11,5 +13,6 @@ PRINT_DISSIMILARITY_MATRIX USE_OUTPUT_DATA_FROM=ll1 FILE=mymatrix2.dat FMT=%8.4f
ll2: LANDMARK_SELECT_FPS USE_OUTPUT_DATA_FROM=ss1 NLANDMARKS=3
OUTPUT_ANALYSIS_DATA_TO_PDB USE_OUTPUT_DATA_FROM=ll2 FILE=output-fps.pdb
-ss3: EUCLIDEAN_DISSIMILARITIES STRIDE=1 RUN=6 ARG=d1
-oo: PRINT_DISSIMILARITY_MATRIX USE_OUTPUT_DATA_FROM=ss3 FILE=mymatrix3.dat FMT=%8.4f
+ff2: COLLECT_FRAMES ARG=d1 CLEAR=6 STRIDE=1
+ss3: EUCLIDEAN_DISSIMILARITIES USE_OUTPUT_DATA_FROM=ff2
+oo: PRINT_DISSIMILARITY_MATRIX USE_OUTPUT_DATA_FROM=ss3 FILE=mymatrix3.dat STRIDE=6 FMT=%8.4f
diff --git a/regtest/analysis/rt-calc-dissims2/config b/regtest/analysis/rt-calc-dissims2/config
index 4804b7f2a..afac4c223 100644
--- a/regtest/analysis/rt-calc-dissims2/config
+++ b/regtest/analysis/rt-calc-dissims2/config
@@ -1,4 +1,4 @@
type=driver
# this is to test a different name
-arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f"
-extra_files="../../trajectories/trajectory.xyz"
+arg="--plumed plumed.dat --ixyz traj.xyz"
+extra_files="../rt-read-dissims2/traj.xyz"
diff --git a/regtest/analysis/rt-calc-dissims2/configs-stride.pdb.reference b/regtest/analysis/rt-calc-dissims2/configs-stride.pdb.reference
index 9017f0007..92d5f20d4 100644
--- a/regtest/analysis/rt-calc-dissims2/configs-stride.pdb.reference
+++ b/regtest/analysis/rt-calc-dissims2/configs-stride.pdb.reference
@@ -1,120 +1,130 @@
-DESCRIPTION: analysis data from calculation done by @5 at time 0.200000
+DESCRIPTION: analysis data from calculation done by @5 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-ATOM 1 X RES 0 -4.506 -11.060 -17.545 0.05 0.05
-ATOM 2 X RES 1 4.963 -11.182 -9.194 0.05 0.05
-ATOM 3 X RES 2 4.162 -2.540 -17.207 0.05 0.05
-ATOM 4 X RES 3 -3.809 -2.069 -9.681 0.05 0.05
-ATOM 5 X RES 4 -4.180 -10.584 -1.418 0.05 0.05
-ATOM 6 X RES 5 4.447 -10.620 7.264 0.05 0.05
-ATOM 7 X RES 6 4.385 -2.599 -0.952 0.05 0.05
-ATOM 8 X RES 7 -4.264 -2.879 7.660 0.05 0.05
-ATOM 9 X RES 8 -5.027 -10.867 15.899 0.05 0.05
-ATOM 10 X RES 9 3.620 -10.890 24.529 0.05 0.05
-ATOM 11 X RES 10 4.490 -2.292 15.828 0.05 0.05
-ATOM 12 X RES 11 -4.496 -2.174 24.340 0.05 0.05
-ATOM 13 X RES 12 -3.720 5.418 -17.405 0.05 0.05
-ATOM 14 X RES 13 3.623 5.966 -9.542 0.05 0.05
-ATOM 15 X RES 14 4.401 14.249 -18.015 0.05 0.05
-ATOM 16 X RES 15 -3.820 14.172 -9.591 0.05 0.05
-ATOM 17 X RES 16 -4.504 5.758 -0.036 0.05 0.05
-ATOM 18 X RES 17 3.305 5.096 7.190 0.05 0.05
-ATOM 19 X RES 18 4.331 14.345 0.009 0.05 0.05
-ATOM 20 X RES 19 -3.402 14.752 7.866 0.05 0.05
+REMARK ARG=d1,d2
+REMARK d1=1.2626 d2=1.0972
+ATOM 1 X RES 0 -0.344 -0.030 0.090 1.00 1.00
+ATOM 2 X RES 1 9.125 -0.152 8.441 1.00 1.00
+ATOM 3 X RES 2 8.323 8.489 0.428 1.00 1.00
+ATOM 4 X RES 3 0.353 8.960 7.953 1.00 1.00
+ATOM 5 X RES 4 -0.019 0.445 16.216 1.00 1.00
+ATOM 6 X RES 5 8.609 0.409 24.898 1.00 1.00
+ATOM 7 X RES 6 8.547 8.430 16.683 1.00 1.00
+ATOM 8 X RES 7 -0.103 8.150 25.295 1.00 1.00
+ATOM 9 X RES 8 -0.866 0.162 33.533 1.00 1.00
+ATOM 10 X RES 9 7.781 0.139 42.164 1.00 1.00
+ATOM 11 X RES 10 8.652 8.737 33.463 1.00 1.00
+ATOM 12 X RES 11 -0.335 8.856 41.975 1.00 1.00
+ATOM 13 X RES 12 0.441 16.447 0.229 1.00 1.00
+ATOM 14 X RES 13 7.784 16.995 8.093 1.00 1.00
+ATOM 15 X RES 14 8.562 25.278 -0.380 1.00 1.00
+ATOM 16 X RES 15 0.341 25.201 8.043 1.00 1.00
+ATOM 17 X RES 16 -0.343 16.787 17.598 1.00 1.00
+ATOM 18 X RES 17 7.466 16.126 24.825 1.00 1.00
+ATOM 19 X RES 18 8.493 25.374 17.644 1.00 1.00
+ATOM 20 X RES 19 0.760 25.782 25.501 1.00 1.00
END
-DESCRIPTION: analysis data from calculation done by @5 at time 0.200000
+DESCRIPTION: analysis data from calculation done by @5 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-ATOM 1 X RES 0 -4.670 -11.130 -17.511 0.05 0.05
-ATOM 2 X RES 1 5.583 -11.209 -9.235 0.05 0.05
-ATOM 3 X RES 2 4.301 -2.482 -16.840 0.05 0.05
-ATOM 4 X RES 3 -3.760 -1.929 -9.998 0.05 0.05
-ATOM 5 X RES 4 -4.201 -10.212 -1.856 0.05 0.05
-ATOM 6 X RES 5 4.506 -10.293 7.185 0.05 0.05
-ATOM 7 X RES 6 4.647 -2.750 -1.114 0.05 0.05
-ATOM 8 X RES 7 -4.477 -3.337 7.694 0.05 0.05
-ATOM 9 X RES 8 -5.755 -10.773 16.018 0.05 0.05
-ATOM 10 X RES 9 3.124 -11.030 24.688 0.05 0.05
-ATOM 11 X RES 10 4.814 -2.000 15.677 0.05 0.05
-ATOM 12 X RES 11 -4.491 -1.806 24.342 0.05 0.05
-ATOM 13 X RES 12 -3.379 5.315 -17.527 0.05 0.05
-ATOM 14 X RES 13 3.257 6.072 -9.818 0.05 0.05
-ATOM 15 X RES 14 4.689 14.018 -18.419 0.05 0.05
-ATOM 16 X RES 15 -3.518 14.143 -9.834 0.05 0.05
-ATOM 17 X RES 16 -4.862 5.640 0.653 0.05 0.05
-ATOM 18 X RES 17 2.779 4.548 6.887 0.05 0.05
-ATOM 19 X RES 18 4.460 14.224 0.649 0.05 0.05
-ATOM 20 X RES 19 -3.049 14.991 8.360 0.05 0.05
+REMARK ARG=d1,d2
+REMARK d1=1.3176 d2=1.0588
+ATOM 1 X RES 0 -0.551 -0.033 0.122 1.00 1.00
+ATOM 2 X RES 1 9.701 -0.112 8.398 1.00 1.00
+ATOM 3 X RES 2 8.420 8.616 0.793 1.00 1.00
+ATOM 4 X RES 3 0.359 9.168 7.635 1.00 1.00
+ATOM 5 X RES 4 -0.082 0.885 15.777 1.00 1.00
+ATOM 6 X RES 5 8.625 0.805 24.817 1.00 1.00
+ATOM 7 X RES 6 8.766 8.348 16.519 1.00 1.00
+ATOM 8 X RES 7 -0.359 7.760 25.327 1.00 1.00
+ATOM 9 X RES 8 -1.636 0.324 33.650 1.00 1.00
+ATOM 10 X RES 9 7.243 0.067 42.321 1.00 1.00
+ATOM 11 X RES 10 8.933 9.098 33.309 1.00 1.00
+ATOM 12 X RES 11 -0.372 9.291 41.974 1.00 1.00
+ATOM 13 X RES 12 0.739 16.412 0.106 1.00 1.00
+ATOM 14 X RES 13 7.375 17.169 7.815 1.00 1.00
+ATOM 15 X RES 14 8.808 25.116 -0.786 1.00 1.00
+ATOM 16 X RES 15 0.601 25.241 7.799 1.00 1.00
+ATOM 17 X RES 16 -0.743 16.737 18.286 1.00 1.00
+ATOM 18 X RES 17 6.898 15.646 24.519 1.00 1.00
+ATOM 19 X RES 18 8.578 25.322 18.282 1.00 1.00
+ATOM 20 X RES 19 1.070 26.089 25.993 1.00 1.00
END
-DESCRIPTION: analysis data from calculation done by @5 at time 0.200000
+DESCRIPTION: analysis data from calculation done by @5 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-ATOM 1 X RES 0 -4.797 -10.892 -17.524 0.05 0.05
-ATOM 2 X RES 1 6.238 -10.978 -9.016 0.05 0.05
-ATOM 3 X RES 2 4.510 -2.450 -16.757 0.05 0.05
-ATOM 4 X RES 3 -4.186 -2.197 -10.094 0.05 0.05
-ATOM 5 X RES 4 -4.154 -9.504 -2.049 0.05 0.05
-ATOM 6 X RES 5 4.557 -9.886 7.278 0.05 0.05
-ATOM 7 X RES 6 4.879 -2.888 -1.227 0.05 0.05
-ATOM 8 X RES 7 -4.895 -3.556 7.522 0.05 0.05
-ATOM 9 X RES 8 -6.393 -11.011 16.310 0.05 0.05
-ATOM 10 X RES 9 2.498 -11.182 24.664 0.05 0.05
-ATOM 11 X RES 10 5.288 -1.860 15.693 0.05 0.05
-ATOM 12 X RES 11 -3.861 -1.562 24.588 0.05 0.05
-ATOM 13 X RES 12 -3.013 5.578 -18.094 0.05 0.05
-ATOM 14 X RES 13 3.214 6.210 -9.768 0.05 0.05
-ATOM 15 X RES 14 5.034 13.706 -18.661 0.05 0.05
-ATOM 16 X RES 15 -3.380 14.173 -10.000 0.05 0.05
-ATOM 17 X RES 16 -5.496 5.677 0.663 0.05 0.05
-ATOM 18 X RES 17 2.962 4.118 6.770 0.05 0.05
-ATOM 19 X RES 18 4.381 13.795 0.873 0.05 0.05
-ATOM 20 X RES 19 -3.386 14.709 8.831 0.05 0.05
+REMARK ARG=d1,d2
+REMARK d1=1.3934 d2=1.0958
+ATOM 1 X RES 0 -0.728 0.172 0.094 1.00 1.00
+ATOM 2 X RES 1 10.307 0.085 8.601 1.00 1.00
+ATOM 3 X RES 2 8.579 8.613 0.861 1.00 1.00
+ATOM 4 X RES 3 -0.117 8.867 7.523 1.00 1.00
+ATOM 5 X RES 4 -0.086 1.559 15.568 1.00 1.00
+ATOM 6 X RES 5 8.626 1.178 24.895 1.00 1.00
+ATOM 7 X RES 6 8.947 8.175 16.391 1.00 1.00
+ATOM 8 X RES 7 -0.826 7.508 25.139 1.00 1.00
+ATOM 9 X RES 8 -2.324 0.053 33.927 1.00 1.00
+ATOM 10 X RES 9 6.566 -0.118 42.281 1.00 1.00
+ATOM 11 X RES 10 9.356 9.203 33.310 1.00 1.00
+ATOM 12 X RES 11 0.208 9.501 42.205 1.00 1.00
+ATOM 13 X RES 12 1.056 16.641 -0.477 1.00 1.00
+ATOM 14 X RES 13 7.283 17.274 7.849 1.00 1.00
+ATOM 15 X RES 14 9.103 24.770 -1.044 1.00 1.00
+ATOM 16 X RES 15 0.688 25.236 7.617 1.00 1.00
+ATOM 17 X RES 16 -1.428 16.741 18.280 1.00 1.00
+ATOM 18 X RES 17 7.031 15.181 24.387 1.00 1.00
+ATOM 19 X RES 18 8.450 24.859 18.490 1.00 1.00
+ATOM 20 X RES 19 0.682 25.773 26.448 1.00 1.00
END
-DESCRIPTION: analysis data from calculation done by @5 at time 0.200000
+DESCRIPTION: analysis data from calculation done by @5 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-ATOM 1 X RES 0 -4.972 -10.651 -17.468 0.05 0.05
-ATOM 2 X RES 1 6.834 -10.601 -8.619 0.05 0.05
-ATOM 3 X RES 2 4.839 -2.454 -16.913 0.05 0.05
-ATOM 4 X RES 3 -4.685 -2.410 -10.241 0.05 0.05
-ATOM 5 X RES 4 -4.184 -8.718 -1.928 0.05 0.05
-ATOM 6 X RES 5 4.622 -9.418 7.529 0.05 0.05
-ATOM 7 X RES 6 5.110 -2.972 -1.473 0.05 0.05
-ATOM 8 X RES 7 -5.319 -3.420 7.484 0.05 0.05
-ATOM 9 X RES 8 -7.099 -11.271 16.457 0.05 0.05
-ATOM 10 X RES 9 1.795 -11.424 24.536 0.05 0.05
-ATOM 11 X RES 10 6.011 -2.234 15.660 0.05 0.05
-ATOM 12 X RES 11 -3.246 -1.671 24.754 0.05 0.05
-ATOM 13 X RES 12 -2.534 5.845 -18.557 0.05 0.05
-ATOM 14 X RES 13 3.368 6.364 -9.489 0.05 0.05
-ATOM 15 X RES 14 5.174 13.639 -18.574 0.05 0.05
-ATOM 16 X RES 15 -3.367 14.132 -10.036 0.05 0.05
-ATOM 17 X RES 16 -6.083 5.704 0.149 0.05 0.05
-ATOM 18 X RES 17 3.390 3.801 6.837 0.05 0.05
-ATOM 19 X RES 18 4.216 13.533 0.747 0.05 0.05
-ATOM 20 X RES 19 -3.871 14.225 9.145 0.05 0.05
+REMARK ARG=d1,d2
+REMARK d1=1.4755 d2=1.1628
+ATOM 1 X RES 0 -0.874 0.351 0.130 1.00 1.00
+ATOM 2 X RES 1 10.933 0.401 8.979 1.00 1.00
+ATOM 3 X RES 2 8.938 8.548 0.685 1.00 1.00
+ATOM 4 X RES 3 -0.586 8.592 7.357 1.00 1.00
+ATOM 5 X RES 4 -0.086 2.284 15.670 1.00 1.00
+ATOM 6 X RES 5 8.720 1.584 25.127 1.00 1.00
+ATOM 7 X RES 6 9.208 8.030 16.125 1.00 1.00
+ATOM 8 X RES 7 -1.221 7.582 25.082 1.00 1.00
+ATOM 9 X RES 8 -3.001 -0.269 34.055 1.00 1.00
+ATOM 10 X RES 9 5.894 -0.422 42.134 1.00 1.00
+ATOM 11 X RES 10 10.110 8.768 33.258 1.00 1.00
+ATOM 12 X RES 11 0.852 9.331 42.351 1.00 1.00
+ATOM 13 X RES 12 1.565 16.847 -0.959 1.00 1.00
+ATOM 14 X RES 13 7.466 17.366 8.108 1.00 1.00
+ATOM 15 X RES 14 9.273 24.641 -0.976 1.00 1.00
+ATOM 16 X RES 15 0.732 25.134 7.562 1.00 1.00
+ATOM 17 X RES 16 -1.984 16.706 17.747 1.00 1.00
+ATOM 18 X RES 17 7.489 14.803 24.434 1.00 1.00
+ATOM 19 X RES 18 8.315 24.535 18.345 1.00 1.00
+ATOM 20 X RES 19 0.228 25.227 26.742 1.00 1.00
END
-DESCRIPTION: analysis data from calculation done by @5 at time 0.200000
+DESCRIPTION: analysis data from calculation done by @5 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-ATOM 1 X RES 0 -5.103 -10.424 -17.164 0.05 0.05
-ATOM 2 X RES 1 7.050 -10.389 -8.531 0.05 0.05
-ATOM 3 X RES 2 5.143 -2.344 -17.090 0.05 0.05
-ATOM 4 X RES 3 -5.107 -2.193 -10.548 0.05 0.05
-ATOM 5 X RES 4 -4.327 -8.390 -1.659 0.05 0.05
-ATOM 6 X RES 5 4.658 -8.831 7.681 0.05 0.05
-ATOM 7 X RES 6 5.148 -2.700 -1.836 0.05 0.05
-ATOM 8 X RES 7 -5.562 -2.969 7.578 0.05 0.05
-ATOM 9 X RES 8 -7.494 -11.552 16.355 0.05 0.05
-ATOM 10 X RES 9 1.117 -11.563 24.384 0.05 0.05
-ATOM 11 X RES 10 6.514 -2.686 15.870 0.05 0.05
-ATOM 12 X RES 11 -2.790 -2.003 24.821 0.05 0.05
-ATOM 13 X RES 12 -1.938 5.998 -18.490 0.05 0.05
-ATOM 14 X RES 13 3.749 6.279 -9.026 0.05 0.05
-ATOM 15 X RES 14 5.216 13.612 -18.212 0.05 0.05
-ATOM 16 X RES 15 -3.250 14.142 -9.905 0.05 0.05
-ATOM 17 X RES 16 -6.457 5.381 -0.665 0.05 0.05
-ATOM 18 X RES 17 3.858 3.517 6.807 0.05 0.05
-ATOM 19 X RES 18 3.999 13.370 0.561 0.05 0.05
-ATOM 20 X RES 19 -4.422 13.745 9.068 0.05 0.05
+REMARK ARG=d1,d2
+REMARK d1=1.4908 d2=1.2160
+ATOM 1 X RES 0 -0.914 0.528 0.408 1.00 1.00
+ATOM 2 X RES 1 11.239 0.563 9.041 1.00 1.00
+ATOM 3 X RES 2 9.332 8.608 0.482 1.00 1.00
+ATOM 4 X RES 3 -0.918 8.759 7.023 1.00 1.00
+ATOM 5 X RES 4 -0.138 2.562 15.913 1.00 1.00
+ATOM 6 X RES 5 8.848 2.121 25.253 1.00 1.00
+ATOM 7 X RES 6 9.337 8.252 15.736 1.00 1.00
+ATOM 8 X RES 7 -1.372 7.983 25.150 1.00 1.00
+ATOM 9 X RES 8 -3.304 -0.600 33.927 1.00 1.00
+ATOM 10 X RES 9 5.306 -0.610 41.956 1.00 1.00
+ATOM 11 X RES 10 10.704 8.266 33.441 1.00 1.00
+ATOM 12 X RES 11 1.399 8.949 42.393 1.00 1.00
+ATOM 13 X RES 12 2.252 16.950 -0.918 1.00 1.00
+ATOM 14 X RES 13 7.938 17.231 8.546 1.00 1.00
+ATOM 15 X RES 14 9.405 24.564 -0.640 1.00 1.00
+ATOM 16 X RES 15 0.939 25.094 7.667 1.00 1.00
+ATOM 17 X RES 16 -2.267 16.333 16.907 1.00 1.00
+ATOM 18 X RES 17 8.048 14.469 24.379 1.00 1.00
+ATOM 19 X RES 18 8.189 24.322 18.133 1.00 1.00
+ATOM 20 X RES 19 -0.233 24.697 26.640 1.00 1.00
END
diff --git a/regtest/analysis/rt-calc-dissims2/plumed.dat b/regtest/analysis/rt-calc-dissims2/plumed.dat
index f649639a9..5af8daf23 100644
--- a/regtest/analysis/rt-calc-dissims2/plumed.dat
+++ b/regtest/analysis/rt-calc-dissims2/plumed.dat
@@ -1,7 +1,7 @@
d1: DISTANCE ATOMS=1,2
d2: DISTANCE ATOMS=3,4
-c1: COLLECT_FRAMES ATOMS=1-20 STRIDE=1 USE_ALL_DATA
-r1: EUCLIDEAN_DISSIMILARITIES FRAMES=c1 ARG=d1,d2
+c1: COLLECT_FRAMES ATOMS=1-20 ARG=d1,d2 STRIDE=1
+r1: EUCLIDEAN_DISSIMILARITIES USE_OUTPUT_DATA_FROM=c1 ARG=d1,d2
l1: LANDMARK_SELECT_STRIDE USE_OUTPUT_DATA_FROM=r1 NLANDMARKS=5
OUTPUT_ANALYSIS_DATA_TO_PDB USE_OUTPUT_DATA_FROM=l1 FILE=configs-stride.pdb FMT=%8.4f
diff --git a/regtest/analysis/rt-read-dissims2/config b/regtest/analysis/rt-read-dissims2/config
index 4804b7f2a..726743cdc 100644
--- a/regtest/analysis/rt-read-dissims2/config
+++ b/regtest/analysis/rt-read-dissims2/config
@@ -1,4 +1,3 @@
type=driver
# this is to test a different name
-arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f"
-extra_files="../../trajectories/trajectory.xyz"
+arg="--plumed plumed.dat --ixyz traj.xyz"
diff --git a/regtest/analysis/rt-read-dissims2/configs-stride.pdb.reference b/regtest/analysis/rt-read-dissims2/configs-stride.pdb.reference
index 9017f0007..a9fbe4565 100644
--- a/regtest/analysis/rt-read-dissims2/configs-stride.pdb.reference
+++ b/regtest/analysis/rt-read-dissims2/configs-stride.pdb.reference
@@ -1,120 +1,120 @@
-DESCRIPTION: analysis data from calculation done by @5 at time 0.200000
+DESCRIPTION: analysis data from calculation done by @5 at time 5.000000
+REMARK TYPE=UNKNOWN
REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-ATOM 1 X RES 0 -4.506 -11.060 -17.545 0.05 0.05
-ATOM 2 X RES 1 4.963 -11.182 -9.194 0.05 0.05
-ATOM 3 X RES 2 4.162 -2.540 -17.207 0.05 0.05
-ATOM 4 X RES 3 -3.809 -2.069 -9.681 0.05 0.05
-ATOM 5 X RES 4 -4.180 -10.584 -1.418 0.05 0.05
-ATOM 6 X RES 5 4.447 -10.620 7.264 0.05 0.05
-ATOM 7 X RES 6 4.385 -2.599 -0.952 0.05 0.05
-ATOM 8 X RES 7 -4.264 -2.879 7.660 0.05 0.05
-ATOM 9 X RES 8 -5.027 -10.867 15.899 0.05 0.05
-ATOM 10 X RES 9 3.620 -10.890 24.529 0.05 0.05
-ATOM 11 X RES 10 4.490 -2.292 15.828 0.05 0.05
-ATOM 12 X RES 11 -4.496 -2.174 24.340 0.05 0.05
-ATOM 13 X RES 12 -3.720 5.418 -17.405 0.05 0.05
-ATOM 14 X RES 13 3.623 5.966 -9.542 0.05 0.05
-ATOM 15 X RES 14 4.401 14.249 -18.015 0.05 0.05
-ATOM 16 X RES 15 -3.820 14.172 -9.591 0.05 0.05
-ATOM 17 X RES 16 -4.504 5.758 -0.036 0.05 0.05
-ATOM 18 X RES 17 3.305 5.096 7.190 0.05 0.05
-ATOM 19 X RES 18 4.331 14.345 0.009 0.05 0.05
-ATOM 20 X RES 19 -3.402 14.752 7.866 0.05 0.05
+ATOM 1 X RES 0 -0.344 -0.030 0.090 1.00 1.00
+ATOM 2 X RES 1 9.125 -0.152 8.441 1.00 1.00
+ATOM 3 X RES 2 8.323 8.489 0.428 1.00 1.00
+ATOM 4 X RES 3 0.353 8.960 7.953 1.00 1.00
+ATOM 5 X RES 4 -0.019 0.445 16.216 1.00 1.00
+ATOM 6 X RES 5 8.609 0.409 24.898 1.00 1.00
+ATOM 7 X RES 6 8.547 8.430 16.683 1.00 1.00
+ATOM 8 X RES 7 -0.103 8.150 25.295 1.00 1.00
+ATOM 9 X RES 8 -0.866 0.162 33.533 1.00 1.00
+ATOM 10 X RES 9 7.781 0.139 42.164 1.00 1.00
+ATOM 11 X RES 10 8.652 8.737 33.463 1.00 1.00
+ATOM 12 X RES 11 -0.335 8.856 41.975 1.00 1.00
+ATOM 13 X RES 12 0.441 16.447 0.229 1.00 1.00
+ATOM 14 X RES 13 7.784 16.995 8.093 1.00 1.00
+ATOM 15 X RES 14 8.562 25.278 -0.380 1.00 1.00
+ATOM 16 X RES 15 0.341 25.201 8.043 1.00 1.00
+ATOM 17 X RES 16 -0.343 16.787 17.598 1.00 1.00
+ATOM 18 X RES 17 7.466 16.126 24.825 1.00 1.00
+ATOM 19 X RES 18 8.493 25.374 17.644 1.00 1.00
+ATOM 20 X RES 19 0.760 25.782 25.501 1.00 1.00
END
-DESCRIPTION: analysis data from calculation done by @5 at time 0.200000
+DESCRIPTION: analysis data from calculation done by @5 at time 5.000000
+REMARK TYPE=UNKNOWN
REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-ATOM 1 X RES 0 -4.670 -11.130 -17.511 0.05 0.05
-ATOM 2 X RES 1 5.583 -11.209 -9.235 0.05 0.05
-ATOM 3 X RES 2 4.301 -2.482 -16.840 0.05 0.05
-ATOM 4 X RES 3 -3.760 -1.929 -9.998 0.05 0.05
-ATOM 5 X RES 4 -4.201 -10.212 -1.856 0.05 0.05
-ATOM 6 X RES 5 4.506 -10.293 7.185 0.05 0.05
-ATOM 7 X RES 6 4.647 -2.750 -1.114 0.05 0.05
-ATOM 8 X RES 7 -4.477 -3.337 7.694 0.05 0.05
-ATOM 9 X RES 8 -5.755 -10.773 16.018 0.05 0.05
-ATOM 10 X RES 9 3.124 -11.030 24.688 0.05 0.05
-ATOM 11 X RES 10 4.814 -2.000 15.677 0.05 0.05
-ATOM 12 X RES 11 -4.491 -1.806 24.342 0.05 0.05
-ATOM 13 X RES 12 -3.379 5.315 -17.527 0.05 0.05
-ATOM 14 X RES 13 3.257 6.072 -9.818 0.05 0.05
-ATOM 15 X RES 14 4.689 14.018 -18.419 0.05 0.05
-ATOM 16 X RES 15 -3.518 14.143 -9.834 0.05 0.05
-ATOM 17 X RES 16 -4.862 5.640 0.653 0.05 0.05
-ATOM 18 X RES 17 2.779 4.548 6.887 0.05 0.05
-ATOM 19 X RES 18 4.460 14.224 0.649 0.05 0.05
-ATOM 20 X RES 19 -3.049 14.991 8.360 0.05 0.05
+ATOM 1 X RES 0 -0.551 -0.033 0.122 1.00 1.00
+ATOM 2 X RES 1 9.701 -0.112 8.398 1.00 1.00
+ATOM 3 X RES 2 8.420 8.616 0.793 1.00 1.00
+ATOM 4 X RES 3 0.359 9.168 7.635 1.00 1.00
+ATOM 5 X RES 4 -0.082 0.885 15.777 1.00 1.00
+ATOM 6 X RES 5 8.625 0.805 24.817 1.00 1.00
+ATOM 7 X RES 6 8.766 8.348 16.519 1.00 1.00
+ATOM 8 X RES 7 -0.359 7.760 25.327 1.00 1.00
+ATOM 9 X RES 8 -1.636 0.324 33.650 1.00 1.00
+ATOM 10 X RES 9 7.243 0.067 42.321 1.00 1.00
+ATOM 11 X RES 10 8.933 9.098 33.309 1.00 1.00
+ATOM 12 X RES 11 -0.372 9.291 41.974 1.00 1.00
+ATOM 13 X RES 12 0.739 16.412 0.106 1.00 1.00
+ATOM 14 X RES 13 7.375 17.169 7.815 1.00 1.00
+ATOM 15 X RES 14 8.808 25.116 -0.786 1.00 1.00
+ATOM 16 X RES 15 0.601 25.241 7.799 1.00 1.00
+ATOM 17 X RES 16 -0.743 16.737 18.286 1.00 1.00
+ATOM 18 X RES 17 6.898 15.646 24.519 1.00 1.00
+ATOM 19 X RES 18 8.578 25.322 18.282 1.00 1.00
+ATOM 20 X RES 19 1.070 26.089 25.993 1.00 1.00
END
-DESCRIPTION: analysis data from calculation done by @5 at time 0.200000
+DESCRIPTION: analysis data from calculation done by @5 at time 5.000000
+REMARK TYPE=UNKNOWN
REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-ATOM 1 X RES 0 -4.797 -10.892 -17.524 0.05 0.05
-ATOM 2 X RES 1 6.238 -10.978 -9.016 0.05 0.05
-ATOM 3 X RES 2 4.510 -2.450 -16.757 0.05 0.05
-ATOM 4 X RES 3 -4.186 -2.197 -10.094 0.05 0.05
-ATOM 5 X RES 4 -4.154 -9.504 -2.049 0.05 0.05
-ATOM 6 X RES 5 4.557 -9.886 7.278 0.05 0.05
-ATOM 7 X RES 6 4.879 -2.888 -1.227 0.05 0.05
-ATOM 8 X RES 7 -4.895 -3.556 7.522 0.05 0.05
-ATOM 9 X RES 8 -6.393 -11.011 16.310 0.05 0.05
-ATOM 10 X RES 9 2.498 -11.182 24.664 0.05 0.05
-ATOM 11 X RES 10 5.288 -1.860 15.693 0.05 0.05
-ATOM 12 X RES 11 -3.861 -1.562 24.588 0.05 0.05
-ATOM 13 X RES 12 -3.013 5.578 -18.094 0.05 0.05
-ATOM 14 X RES 13 3.214 6.210 -9.768 0.05 0.05
-ATOM 15 X RES 14 5.034 13.706 -18.661 0.05 0.05
-ATOM 16 X RES 15 -3.380 14.173 -10.000 0.05 0.05
-ATOM 17 X RES 16 -5.496 5.677 0.663 0.05 0.05
-ATOM 18 X RES 17 2.962 4.118 6.770 0.05 0.05
-ATOM 19 X RES 18 4.381 13.795 0.873 0.05 0.05
-ATOM 20 X RES 19 -3.386 14.709 8.831 0.05 0.05
+ATOM 1 X RES 0 -0.728 0.172 0.094 1.00 1.00
+ATOM 2 X RES 1 10.307 0.085 8.601 1.00 1.00
+ATOM 3 X RES 2 8.579 8.613 0.861 1.00 1.00
+ATOM 4 X RES 3 -0.117 8.867 7.523 1.00 1.00
+ATOM 5 X RES 4 -0.086 1.559 15.568 1.00 1.00
+ATOM 6 X RES 5 8.626 1.178 24.895 1.00 1.00
+ATOM 7 X RES 6 8.947 8.175 16.391 1.00 1.00
+ATOM 8 X RES 7 -0.826 7.508 25.139 1.00 1.00
+ATOM 9 X RES 8 -2.324 0.053 33.927 1.00 1.00
+ATOM 10 X RES 9 6.566 -0.118 42.281 1.00 1.00
+ATOM 11 X RES 10 9.356 9.203 33.310 1.00 1.00
+ATOM 12 X RES 11 0.208 9.501 42.205 1.00 1.00
+ATOM 13 X RES 12 1.056 16.641 -0.477 1.00 1.00
+ATOM 14 X RES 13 7.283 17.274 7.849 1.00 1.00
+ATOM 15 X RES 14 9.103 24.770 -1.044 1.00 1.00
+ATOM 16 X RES 15 0.688 25.236 7.617 1.00 1.00
+ATOM 17 X RES 16 -1.428 16.741 18.280 1.00 1.00
+ATOM 18 X RES 17 7.031 15.181 24.387 1.00 1.00
+ATOM 19 X RES 18 8.450 24.859 18.490 1.00 1.00
+ATOM 20 X RES 19 0.682 25.773 26.448 1.00 1.00
END
-DESCRIPTION: analysis data from calculation done by @5 at time 0.200000
+DESCRIPTION: analysis data from calculation done by @5 at time 5.000000
+REMARK TYPE=UNKNOWN
REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-ATOM 1 X RES 0 -4.972 -10.651 -17.468 0.05 0.05
-ATOM 2 X RES 1 6.834 -10.601 -8.619 0.05 0.05
-ATOM 3 X RES 2 4.839 -2.454 -16.913 0.05 0.05
-ATOM 4 X RES 3 -4.685 -2.410 -10.241 0.05 0.05
-ATOM 5 X RES 4 -4.184 -8.718 -1.928 0.05 0.05
-ATOM 6 X RES 5 4.622 -9.418 7.529 0.05 0.05
-ATOM 7 X RES 6 5.110 -2.972 -1.473 0.05 0.05
-ATOM 8 X RES 7 -5.319 -3.420 7.484 0.05 0.05
-ATOM 9 X RES 8 -7.099 -11.271 16.457 0.05 0.05
-ATOM 10 X RES 9 1.795 -11.424 24.536 0.05 0.05
-ATOM 11 X RES 10 6.011 -2.234 15.660 0.05 0.05
-ATOM 12 X RES 11 -3.246 -1.671 24.754 0.05 0.05
-ATOM 13 X RES 12 -2.534 5.845 -18.557 0.05 0.05
-ATOM 14 X RES 13 3.368 6.364 -9.489 0.05 0.05
-ATOM 15 X RES 14 5.174 13.639 -18.574 0.05 0.05
-ATOM 16 X RES 15 -3.367 14.132 -10.036 0.05 0.05
-ATOM 17 X RES 16 -6.083 5.704 0.149 0.05 0.05
-ATOM 18 X RES 17 3.390 3.801 6.837 0.05 0.05
-ATOM 19 X RES 18 4.216 13.533 0.747 0.05 0.05
-ATOM 20 X RES 19 -3.871 14.225 9.145 0.05 0.05
+ATOM 1 X RES 0 -0.874 0.351 0.130 1.00 1.00
+ATOM 2 X RES 1 10.933 0.401 8.979 1.00 1.00
+ATOM 3 X RES 2 8.938 8.548 0.685 1.00 1.00
+ATOM 4 X RES 3 -0.586 8.592 7.357 1.00 1.00
+ATOM 5 X RES 4 -0.086 2.284 15.670 1.00 1.00
+ATOM 6 X RES 5 8.720 1.584 25.127 1.00 1.00
+ATOM 7 X RES 6 9.208 8.030 16.125 1.00 1.00
+ATOM 8 X RES 7 -1.221 7.582 25.082 1.00 1.00
+ATOM 9 X RES 8 -3.001 -0.269 34.055 1.00 1.00
+ATOM 10 X RES 9 5.894 -0.422 42.134 1.00 1.00
+ATOM 11 X RES 10 10.110 8.768 33.258 1.00 1.00
+ATOM 12 X RES 11 0.852 9.331 42.351 1.00 1.00
+ATOM 13 X RES 12 1.565 16.847 -0.959 1.00 1.00
+ATOM 14 X RES 13 7.466 17.366 8.108 1.00 1.00
+ATOM 15 X RES 14 9.273 24.641 -0.976 1.00 1.00
+ATOM 16 X RES 15 0.732 25.134 7.562 1.00 1.00
+ATOM 17 X RES 16 -1.984 16.706 17.747 1.00 1.00
+ATOM 18 X RES 17 7.489 14.803 24.434 1.00 1.00
+ATOM 19 X RES 18 8.315 24.535 18.345 1.00 1.00
+ATOM 20 X RES 19 0.228 25.227 26.742 1.00 1.00
END
-DESCRIPTION: analysis data from calculation done by @5 at time 0.200000
+DESCRIPTION: analysis data from calculation done by @5 at time 5.000000
+REMARK TYPE=UNKNOWN
REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-ATOM 1 X RES 0 -5.103 -10.424 -17.164 0.05 0.05
-ATOM 2 X RES 1 7.050 -10.389 -8.531 0.05 0.05
-ATOM 3 X RES 2 5.143 -2.344 -17.090 0.05 0.05
-ATOM 4 X RES 3 -5.107 -2.193 -10.548 0.05 0.05
-ATOM 5 X RES 4 -4.327 -8.390 -1.659 0.05 0.05
-ATOM 6 X RES 5 4.658 -8.831 7.681 0.05 0.05
-ATOM 7 X RES 6 5.148 -2.700 -1.836 0.05 0.05
-ATOM 8 X RES 7 -5.562 -2.969 7.578 0.05 0.05
-ATOM 9 X RES 8 -7.494 -11.552 16.355 0.05 0.05
-ATOM 10 X RES 9 1.117 -11.563 24.384 0.05 0.05
-ATOM 11 X RES 10 6.514 -2.686 15.870 0.05 0.05
-ATOM 12 X RES 11 -2.790 -2.003 24.821 0.05 0.05
-ATOM 13 X RES 12 -1.938 5.998 -18.490 0.05 0.05
-ATOM 14 X RES 13 3.749 6.279 -9.026 0.05 0.05
-ATOM 15 X RES 14 5.216 13.612 -18.212 0.05 0.05
-ATOM 16 X RES 15 -3.250 14.142 -9.905 0.05 0.05
-ATOM 17 X RES 16 -6.457 5.381 -0.665 0.05 0.05
-ATOM 18 X RES 17 3.858 3.517 6.807 0.05 0.05
-ATOM 19 X RES 18 3.999 13.370 0.561 0.05 0.05
-ATOM 20 X RES 19 -4.422 13.745 9.068 0.05 0.05
+ATOM 1 X RES 0 -0.914 0.528 0.408 1.00 1.00
+ATOM 2 X RES 1 11.239 0.563 9.041 1.00 1.00
+ATOM 3 X RES 2 9.332 8.608 0.482 1.00 1.00
+ATOM 4 X RES 3 -0.918 8.759 7.023 1.00 1.00
+ATOM 5 X RES 4 -0.138 2.562 15.913 1.00 1.00
+ATOM 6 X RES 5 8.848 2.121 25.253 1.00 1.00
+ATOM 7 X RES 6 9.337 8.252 15.736 1.00 1.00
+ATOM 8 X RES 7 -1.372 7.983 25.150 1.00 1.00
+ATOM 9 X RES 8 -3.304 -0.600 33.927 1.00 1.00
+ATOM 10 X RES 9 5.306 -0.610 41.956 1.00 1.00
+ATOM 11 X RES 10 10.704 8.266 33.441 1.00 1.00
+ATOM 12 X RES 11 1.399 8.949 42.393 1.00 1.00
+ATOM 13 X RES 12 2.252 16.950 -0.918 1.00 1.00
+ATOM 14 X RES 13 7.938 17.231 8.546 1.00 1.00
+ATOM 15 X RES 14 9.405 24.564 -0.640 1.00 1.00
+ATOM 16 X RES 15 0.939 25.094 7.667 1.00 1.00
+ATOM 17 X RES 16 -2.267 16.333 16.907 1.00 1.00
+ATOM 18 X RES 17 8.048 14.469 24.379 1.00 1.00
+ATOM 19 X RES 18 8.189 24.322 18.133 1.00 1.00
+ATOM 20 X RES 19 -0.233 24.697 26.640 1.00 1.00
END
diff --git a/regtest/analysis/rt-read-dissims2/plumed.dat b/regtest/analysis/rt-read-dissims2/plumed.dat
index 1c23179cf..9854fa71b 100644
--- a/regtest/analysis/rt-read-dissims2/plumed.dat
+++ b/regtest/analysis/rt-read-dissims2/plumed.dat
@@ -1,6 +1,6 @@
-c1: COLLECT_FRAMES ATOMS=1-20 STRIDE=1 USE_ALL_DATA
+c1: COLLECT_FRAMES ATOMS=1-20 STRIDE=1
-r1: READ_DISSIMILARITY_MATRIX FRAMES=c1 FILE=mymatrix.dat
+r1: READ_DISSIMILARITY_MATRIX USE_OUTPUT_DATA_FROM=c1 FILE=mymatrix.dat
PRINT_DISSIMILARITY_MATRIX USE_OUTPUT_DATA_FROM=r1 FILE=mymatrix_out.dat FMT=%8.4f
l1: LANDMARK_SELECT_STRIDE USE_OUTPUT_DATA_FROM=r1 NLANDMARKS=5
diff --git a/regtest/analysis/rt-read-dissims2/traj.xyz b/regtest/analysis/rt-read-dissims2/traj.xyz
new file mode 100644
index 000000000..7fe395d97
--- /dev/null
+++ b/regtest/analysis/rt-read-dissims2/traj.xyz
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+ Ar 3.20825153540620 4.36732876704832 2.39490914474285
+ Ar 3.28498236284964 3.26964325452891 3.37491549727801
+ Ar 4.31661446993803 3.25360215079398 4.20376952300048
+ Ar 4.15434425381581 3.88712049196740 3.36153925845236
+ Ar 3.41917467863288 4.08991256559258 4.15013804937161
+ 108
+ 5.03880000000000 5.03880000000000 5.03880000000000
+ Ar -9.136720858518355E-002 5.284615572158460E-002 4.075213226829174E-002
+ Ar 1.12394391978709 5.630102669638726E-002 0.904094481050235
+ Ar 0.933245805058419 0.860767704476782 4.822337846094350E-002
+ Ar -9.175522366906190E-002 0.875885271609885 0.702348492923549
+ Ar -1.379213686791012E-002 0.256241229367184 1.59133161572265
+ Ar 0.884777629349408 0.212098349106497 2.52533766779658
+ Ar 0.933715453866459 0.825165248458579 1.57358471590071
+ Ar -0.137239117788243 0.798262273197270 2.51498629101962
+ Ar -0.330435935410514 -6.002354054580812E-002 3.39271339064188
+ Ar 0.530603459064824 -6.104767017475311E-002 4.19556473677169
+ Ar 1.07037330347587 0.826616373920690 3.34414336262104
+ Ar 0.139933830206105 0.894944240160303 4.23931373885249
+ Ar 0.225196601022043 1.69504085708700 -9.178423323465176E-002
+ Ar 0.793827788836604 1.72311560745600 0.854570817004752
+ Ar 0.940521123981091 2.45643945458629 -6.398337035142042E-002
+ Ar 9.391142211481951E-002 2.50939629174054 0.766706449913365
+ Ar -0.226740599535952 1.63329550074631 1.69070068065994
+ Ar 0.804766303938961 1.44687865970051 2.43788713999611
+ Ar 0.818857298796116 2.43223993968936 1.81326906485039
+ Ar -2.329314755294898E-002 2.46974345556616 2.66400331750909
+ Ar 0.182680421904259 1.68258056276009 3.34862922787816
+ Ar 0.931593318608034 1.82376897746415 4.09362336908870
+ Ar 0.992448510028170 2.70321338270518 3.30603426620427
+ Ar 5.330866373689025E-002 2.47912871052219 4.29687753961537
+ Ar 0.204858643744229 3.23392558875515 -0.102070701737941
+ Ar 0.963914375150928 3.30962160438016 0.727171066828687
+ Ar 0.763800506497670 4.17166197078741 -0.168197894935180
+ Ar 0.209606619288089 4.32503938058369 0.876542895364511
+ Ar 0.272828314185285 3.40515969034756 1.55177117420854
+ Ar 0.897946160818914 3.40872262532812 2.49843623106145
+ Ar 0.887972555224432 4.32905762904702 1.73869027915219
+ Ar 1.839815988491761E-002 4.17661011259922 2.43379484365952
+ Ar 3.854584526628548E-002 3.28129689652460 3.40430182968019
+ Ar 0.850891915276704 3.43069377879109 4.07707639710403
+ Ar 0.852523920649425 4.15781266890916 3.25848902033859
+ Ar -2.186175562827799E-002 4.12176535222314 4.00951497267457
+ Ar 1.56953792368912 -6.505229196836732E-002 -0.201168194941798
+ Ar 2.39539508716580 -0.220383835618716 0.976366566950655
+ Ar 2.70342143323324 0.695079707482181 8.092766085161066E-002
+ Ar 1.97257882407822 0.715624410489050 0.821933573134167
+ Ar 1.67427155669166 9.824951461883662E-002 1.78791057267634
+ Ar 2.41938091017091 3.105963844678343E-002 2.59717450778374
+ Ar 2.50449866199198 0.959376135217158 1.71721563894313
+ Ar 1.90328567219838 0.922798968754389 2.72452312681758
+ Ar 1.82132902619339 0.145480359717648 3.44931409059657
+ Ar 2.69708795127631 -7.053895973110467E-003 4.24961492250714
+ Ar 2.55862731601257 0.940250862156656 3.60076667504938
+ Ar 1.64114761391124 0.954936143249644 4.22976420065035
+ Ar 1.72214558187676 1.67584060692850 -2.497530179377923E-002
+ Ar 2.71225785615632 1.67965799759716 0.961383348113579
+ Ar 2.47262408943433 2.43729226413208 0.149347304974372
+ Ar 1.64110334143129 2.54564290808669 0.746241712611306
+ Ar 1.78314831439862 1.85032405351807 1.72579070275583
+ Ar 2.50753377105546 1.88326619118105 2.62487546726254
+ Ar 2.50049006287067 2.61696145091280 1.71298452655139
+ Ar 1.76692097143107 2.69619850555053 2.55805540919807
+ Ar 1.62566160455260 1.77328496419602 3.31112294347966
+ Ar 2.40276674177359 1.84988649094651 4.19173919336320
+ Ar 2.49439356853801 2.56925766794686 3.42493086248947
+ Ar 1.66198358502796 2.62662961039618 4.14581214829625
+ Ar 1.61432007617580 3.33675992937427 -9.198216120115887E-002
+ Ar 2.54997551077735 3.39001218287189 0.804363833238966
+ Ar 2.67549399879809 4.22696836103878 2.019092409152441E-002
+ Ar 1.69831501887192 4.07907041713030 0.710401192596392
+ Ar 1.48901327324377 3.34011407155308 1.62476943995495
+ Ar 2.65685596912055 3.40100754562658 2.58347563968942
+ Ar 2.26543776263867 3.91432079479253 1.71306213171578
+ Ar 1.70804784262747 4.18471288680684 2.51627297613172
+ Ar 1.76241400557924 3.41585089716674 3.27435565953233
+ Ar 2.53740415340355 3.37637005240528 4.40353620818175
+ Ar 2.59882712336245 4.18860370005384 3.43344891237083
+ Ar 1.58679351485567 4.16532527349342 4.07891013297633
+ Ar 3.41480899148196 -0.105862933987887 4.332197424292997E-002
+ Ar 4.18117306748340 -0.104198212794959 0.845630545288090
+ Ar 4.26158342257447 0.860538255107908 -7.986763401132907E-003
+ Ar 3.51915574246071 0.916666049635457 0.861263189436829
+ Ar 3.33779249095084 5.370703219584836E-002 1.65160878918868
+ Ar 4.25210237661920 -0.106050756665172 2.39263438790343
+ Ar 4.12956174228336 0.858900787345078 1.76555634595488
+ Ar 3.00618202547916 0.906180609132706 2.61426031686693
+ Ar 3.39101729495302 0.213154855589085 3.52065358084472
+ Ar 4.25045707608892 -0.199036766661000 4.30241233273391
+ Ar 4.28953467738381 1.02487273955679 3.44257006644446
+ Ar 3.39615360597383 1.06606421714045 4.15160907492794
+ Ar 3.39317315047633 1.74906165412885 3.829840222083043E-002
+ Ar 4.21494911633779 1.80203040880518 0.736983465230285
+ Ar 4.31016754071017 2.63869544682861 7.870451971871394E-002
+ Ar 3.39877116069656 2.49417514361512 0.895328581375493
+ Ar 3.43046483156166 1.72940805158736 1.84480612576827
+ Ar 4.18575172819875 1.73449608891478 2.70642857575136
+ Ar 4.17098587978233 2.44262911878011 1.68291782509776
+ Ar 3.38153229222238 2.47806724082894 2.59385052805114
+ Ar 3.27332287709101 1.90549856439275 3.44374420545942
+ Ar 4.21859711774123 1.76784920307225 4.42086154720453
+ Ar 4.20545854168167 2.46000291143715 3.48964674127964
+ Ar 3.28475820436697 2.57538134210400 4.36701459683137
+ Ar 3.39506433758779 3.26624750412182 4.107762344320081E-002
+ Ar 4.32622103735388 3.21482954005330 0.927977020564315
+ Ar 4.13412985645090 4.02325006679475 6.080895986874384E-002
+ Ar 3.29372086607892 4.23255420120987 1.04029427605013
+ Ar 3.49577371462389 3.35145578011939 1.55584747752986
+ Ar 4.19956823542160 3.37780135246845 2.41348593593863
+ Ar 4.12118864250303 4.21050970308083 1.68011405294024
+ Ar 3.29962417872968 4.38878323501144 2.36340382857920
+ Ar 3.28535095964371 3.21534338371035 3.39621591476258
+ Ar 4.30440692933406 3.24949161933914 4.22940851531796
+ Ar 4.14084086455829 3.87553484377385 3.29277241758537
+ Ar 3.41229836071068 4.09680820286438 4.19286599513161
diff --git a/regtest/analysis/rt-reselect-land/config b/regtest/analysis/rt-reselect-land/config
index f9359957a..afac4c223 100644
--- a/regtest/analysis/rt-reselect-land/config
+++ b/regtest/analysis/rt-reselect-land/config
@@ -1,4 +1,4 @@
type=driver
# this is to test a different name
-arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f"
-extra_files="../../trajectories/trajectory.xyz"
+arg="--plumed plumed.dat --ixyz traj.xyz"
+extra_files="../rt-read-dissims2/traj.xyz"
diff --git a/regtest/analysis/rt-reselect-land/plumed.dat b/regtest/analysis/rt-reselect-land/plumed.dat
index 97911d975..28cf3437f 100644
--- a/regtest/analysis/rt-reselect-land/plumed.dat
+++ b/regtest/analysis/rt-reselect-land/plumed.dat
@@ -1,7 +1,10 @@
dist: DISTANCE ATOMS=1,2
-ss1: EUCLIDEAN_DISSIMILARITIES ATOMS=1-5 METRIC=OPTIMAL STRIDE=1 USE_ALL_DATA
-ss2: EUCLIDEAN_DISSIMILARITIES ARG=dist STRIDE=1 USE_ALL_DATA
+ff1: COLLECT_FRAMES ATOMS=1-5 STRIDE=1
+ss1: EUCLIDEAN_DISSIMILARITIES USE_OUTPUT_DATA_FROM=ff1
+
+ff2: COLLECT_FRAMES ARG=dist STRIDE=1
+ss2: EUCLIDEAN_DISSIMILARITIES USE_OUTPUT_DATA_FROM=ff2
l1: LANDMARK_SELECT_STRIDE USE_OUTPUT_DATA_FROM=ss1 NLANDMARKS=2
l2: RESELECT_LANDMARKS USE_OUTPUT_DATA_FROM=ss2 LANDMARKS=l1
diff --git a/regtest/analysis/rt-store-print/output-all.pdb.reference b/regtest/analysis/rt-store-print/output-all.pdb.reference
index fb5a52798..c2364ced6 100644
--- a/regtest/analysis/rt-store-print/output-all.pdb.reference
+++ b/regtest/analysis/rt-store-print/output-all.pdb.reference
@@ -1,6 +1,5 @@
#! FIELDS d1 weight
0.000000 1.000000
-0.000000 1.000000
1.000000 1.000000
2.000000 1.000000
3.000000 1.000000
diff --git a/regtest/analysis/rt-store-print/output-reuse.pdb.reference b/regtest/analysis/rt-store-print/output-reuse.pdb.reference
index fb5a52798..c2364ced6 100644
--- a/regtest/analysis/rt-store-print/output-reuse.pdb.reference
+++ b/regtest/analysis/rt-store-print/output-reuse.pdb.reference
@@ -1,6 +1,5 @@
#! FIELDS d1 weight
0.000000 1.000000
-0.000000 1.000000
1.000000 1.000000
2.000000 1.000000
3.000000 1.000000
diff --git a/regtest/analysis/rt-store-print/output-stride.pdb.reference b/regtest/analysis/rt-store-print/output-stride.pdb.reference
index 460a23a01..d9b087993 100644
--- a/regtest/analysis/rt-store-print/output-stride.pdb.reference
+++ b/regtest/analysis/rt-store-print/output-stride.pdb.reference
@@ -1,6 +1,6 @@
#! FIELDS d1 weight
0.000000 1.000000
-1.000000 1.000000
-3.000000 1.000000
-5.000000 1.000000
-7.000000 1.000000
+2.000000 1.000000
+4.000000 1.000000
+6.000000 1.000000
+8.000000 1.000000
diff --git a/regtest/analysis/rt-store-print/plumed.dat b/regtest/analysis/rt-store-print/plumed.dat
index 74f5b88fd..65c8f6504 100644
--- a/regtest/analysis/rt-store-print/plumed.dat
+++ b/regtest/analysis/rt-store-print/plumed.dat
@@ -1,11 +1,13 @@
d1: READ FILE=colv_in VALUES=data
-ss1: OUTPUT_ANALYSIS_DATA_TO_COLVAR STRIDE=1 RUN=6 ARG=d1 FILE=output-half.pdb
-ss2: OUTPUT_ANALYSIS_DATA_TO_COLVAR STRIDE=1 USE_ALL_DATA ARG=d1 FILE=output-all.pdb
-ss3: OUTPUT_ANALYSIS_DATA_TO_COLVAR REUSE_INPUT_DATA_FROM=ss2 FILE=output-reuse.pdb
+ff1: COLLECT_FRAMES STRIDE=1 ARG=d1 CLEAR=6
+ss1: OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=ff1 FILE=output-half.pdb STRIDE=6
+ff2: COLLECT_FRAMES STRIDE=1 ARG=d1
+ss2: OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=ff2 FILE=output-all.pdb
+ss3: OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=ff2 FILE=output-reuse.pdb
ll1: LANDMARK_SELECT_STRIDE USE_OUTPUT_DATA_FROM=ss3 NLANDMARKS=5 NOVORONOI
-OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=ll1 FILE=output-stride.pdb
+p1: OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=ll1 FILE=output-stride.pdb
ll2: LANDMARK_SELECT_STRIDE USE_OUTPUT_DATA_FROM=ss1 NLANDMARKS=3 NOVORONOI
-OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=ll2 FILE=output-stride2.pdb
+p2: OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=ll2 FILE=output-stride2.pdb STRIDE=6
diff --git a/regtest/dimred/rt-mds/analysis.0.embed.reference b/regtest/dimred/rt-mds/analysis.0.embed.reference
index 280cbe93c..2be5ebc53 100644
--- a/regtest/dimred/rt-mds/analysis.0.embed.reference
+++ b/regtest/dimred/rt-mds/analysis.0.embed.reference
@@ -1,800 +1,600 @@
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0873 mds.2=0.0013
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7551 c1.moment-3=1.3322
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7551 c1.moment-3=1.3322 mds.1=0.0873 mds.2=0.0013
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0535 mds.2=0.0044
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7434 c1.moment-3=1.3003
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7434 c1.moment-3=1.3003 mds.1=0.0535 mds.2=0.0044
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0150 mds.2=0.0044
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7333 c1.moment-3=1.2632
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7333 c1.moment-3=1.2632 mds.1=0.0150 mds.2=0.0044
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0136 mds.2=0.0019
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7283 c1.moment-3=1.2349
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7283 c1.moment-3=1.2349 mds.1=-0.0136 mds.2=0.0019
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0308 mds.2=-0.0012
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7268 c1.moment-3=1.2175
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7268 c1.moment-3=1.2175 mds.1=-0.0308 mds.2=-0.0012
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0355 mds.2=-0.0018
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7262 c1.moment-3=1.2128
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7262 c1.moment-3=1.2128 mds.1=-0.0355 mds.2=-0.0018
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0090 mds.2=-0.0015
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7327 c1.moment-3=1.2385
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7327 c1.moment-3=1.2385 mds.1=-0.0090 mds.2=-0.0015
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0145 mds.2=0.0004
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7371 c1.moment-3=1.2616
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7371 c1.moment-3=1.2616 mds.1=0.0145 mds.2=0.0004
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0191 mds.2=0.0022
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7366 c1.moment-3=1.2666
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7366 c1.moment-3=1.2666 mds.1=0.0191 mds.2=0.0022
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0278 mds.2=0.0015
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7394 c1.moment-3=1.2748
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7394 c1.moment-3=1.2748 mds.1=0.0278 mds.2=0.0015
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0091 mds.2=-0.0004
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7365 c1.moment-3=1.2562
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7365 c1.moment-3=1.2562 mds.1=0.0091 mds.2=-0.0004
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0359 mds.2=-0.0012
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7255 c1.moment-3=1.2126
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7255 c1.moment-3=1.2126 mds.1=-0.0359 mds.2=-0.0012
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0540 mds.2=0.0004
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7193 c1.moment-3=1.1955
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7193 c1.moment-3=1.1955 mds.1=-0.0540 mds.2=0.0004
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0322 mds.2=-0.0034
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7286 c1.moment-3=1.2156
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7286 c1.moment-3=1.2156 mds.1=-0.0322 mds.2=-0.0034
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0205 mds.2=-0.0150
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7429 c1.moment-3=1.2239
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7429 c1.moment-3=1.2239 mds.1=-0.0205 mds.2=-0.0150
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0282 mds.2=-0.0289
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7542 c1.moment-3=1.2128
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7542 c1.moment-3=1.2128 mds.1=-0.0282 mds.2=-0.0289
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0530 mds.2=-0.0358
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7544 c1.moment-3=1.1871
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7544 c1.moment-3=1.1871 mds.1=-0.0530 mds.2=-0.0358
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0769 mds.2=-0.0312
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7438 c1.moment-3=1.1652
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7438 c1.moment-3=1.1652 mds.1=-0.0769 mds.2=-0.0312
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0893 mds.2=-0.0259
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7355 c1.moment-3=1.1546
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7355 c1.moment-3=1.1546 mds.1=-0.0893 mds.2=-0.0259
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0697 mds.2=-0.0246
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7393 c1.moment-3=1.1739
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7393 c1.moment-3=1.1739 mds.1=-0.0697 mds.2=-0.0246
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0302 mds.2=-0.0196
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7448 c1.moment-3=1.2133
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7448 c1.moment-3=1.2133 mds.1=-0.0301 mds.2=-0.0196
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0093 mds.2=-0.0072
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7430 c1.moment-3=1.2547
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7430 c1.moment-3=1.2547 mds.1=0.0093 mds.2=-0.0072
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0274 mds.2=0.0009
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7400 c1.moment-3=1.2742
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7400 c1.moment-3=1.2742 mds.1=0.0274 mds.2=0.0009
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0301 mds.2=0.0016
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7400 c1.moment-3=1.2770
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7400 c1.moment-3=1.2770 mds.1=0.0301 mds.2=0.0016
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0265 mds.2=-0.0033
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7438 c1.moment-3=1.2723
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7438 c1.moment-3=1.2723 mds.1=0.0265 mds.2=-0.0033
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0433 mds.2=-0.0053
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7501 c1.moment-3=1.2879
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7501 c1.moment-3=1.2879 mds.1=0.0433 mds.2=-0.0053
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0514 mds.2=-0.0019
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7489 c1.moment-3=1.2967
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7489 c1.moment-3=1.2967 mds.1=0.0514 mds.2=-0.0019
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0222 mds.2=0.0031
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7365 c1.moment-3=1.2698
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7365 c1.moment-3=1.2698 mds.1=0.0222 mds.2=0.0031
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0129 mds.2=0.0061
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7245 c1.moment-3=1.2366
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7245 c1.moment-3=1.2366 mds.1=-0.0129 mds.2=0.0061
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0322 mds.2=0.0084
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7172 c1.moment-3=1.2186
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7172 c1.moment-3=1.2186 mds.1=-0.0322 mds.2=0.0084
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0355 mds.2=0.0080
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7168 c1.moment-3=1.2153
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7168 c1.moment-3=1.2153 mds.1=-0.0355 mds.2=0.0080
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0337 mds.2=0.0067
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7185 c1.moment-3=1.2168
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7185 c1.moment-3=1.2168 mds.1=-0.0337 mds.2=0.0067
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0308 mds.2=0.0047
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7211 c1.moment-3=1.2191
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7211 c1.moment-3=1.2191 mds.1=-0.0308 mds.2=0.0047
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0253 mds.2=0.0016
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7255 c1.moment-3=1.2235
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7255 c1.moment-3=1.2235 mds.1=-0.0253 mds.2=0.0016
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0132 mds.2=-0.0021
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7323 c1.moment-3=1.2343
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7323 c1.moment-3=1.2343 mds.1=-0.0132 mds.2=-0.0021
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0040 mds.2=-0.0031
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7377 c1.moment-3=1.2506
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7377 c1.moment-3=1.2506 mds.1=0.0040 mds.2=-0.0031
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0107 mds.2=0.0011
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7354 c1.moment-3=1.2582
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7354 c1.moment-3=1.2582 mds.1=0.0107 mds.2=0.0011
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0299 mds.2=0.0060
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7357 c1.moment-3=1.2780
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7357 c1.moment-3=1.2780 mds.1=0.0299 mds.2=0.0060
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0540 mds.2=0.0070
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7410 c1.moment-3=1.3015
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7410 c1.moment-3=1.3015 mds.1=0.0540 mds.2=0.0070
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0650 mds.2=0.0039
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7468 c1.moment-3=1.3114
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7468 c1.moment-3=1.3114 mds.1=0.0650 mds.2=0.0039
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0415 mds.2=0.0025
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7421 c1.moment-3=1.2882
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7421 c1.moment-3=1.2882 mds.1=0.0415 mds.2=0.0025
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0074 mds.2=0.0033
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7325 c1.moment-3=1.2555
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7325 c1.moment-3=1.2555 mds.1=0.0074 mds.2=0.0033
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0185 mds.2=0.0059
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7232 c1.moment-3=1.2312
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7232 c1.moment-3=1.2312 mds.1=-0.0185 mds.2=0.0059
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0413 mds.2=0.0073
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7158 c1.moment-3=1.2096
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7158 c1.moment-3=1.2096 mds.1=-0.0413 mds.2=0.0073
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0548 mds.2=0.0074
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7123 c1.moment-3=1.1966
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7123 c1.moment-3=1.1966 mds.1=-0.0548 mds.2=0.0074
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0385 mds.2=0.0041
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7197 c1.moment-3=1.2114
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7197 c1.moment-3=1.2114 mds.1=-0.0385 mds.2=0.0041
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0383 mds.2=-0.0006
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7243 c1.moment-3=1.2104
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7243 c1.moment-3=1.2104 mds.1=-0.0383 mds.2=-0.0006
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0584 mds.2=-0.0008
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7192 c1.moment-3=1.1910
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7192 c1.moment-3=1.1910 mds.1=-0.0584 mds.2=-0.0008
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0584 mds.2=0.0023
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7162 c1.moment-3=1.1918
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7162 c1.moment-3=1.1918 mds.1=-0.0584 mds.2=0.0023
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0553 mds.2=0.0090
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7105 c1.moment-3=1.1965
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7105 c1.moment-3=1.1965 mds.1=-0.0553 mds.2=0.0090
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0772 mds.2=0.0146
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.6995 c1.moment-3=1.1768
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6995 c1.moment-3=1.1768 mds.1=-0.0772 mds.2=0.0146
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0757 mds.2=0.0157
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.6988 c1.moment-3=1.1785
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6988 c1.moment-3=1.1785 mds.1=-0.0757 mds.2=0.0157
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0644 mds.2=0.0144
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7030 c1.moment-3=1.1891
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7030 c1.moment-3=1.1891 mds.1=-0.0644 mds.2=0.0144
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0816 mds.2=0.0141
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.6988 c1.moment-3=1.1724
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6988 c1.moment-3=1.1724 mds.1=-0.0816 mds.2=0.0141
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.1045 mds.2=0.0148
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.6922 c1.moment-3=1.1504
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6922 c1.moment-3=1.1504 mds.1=-0.1045 mds.2=0.0148
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0867 mds.2=0.0111
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7004 c1.moment-3=1.1667
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7004 c1.moment-3=1.1667 mds.1=-0.0867 mds.2=0.0111
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0365 mds.2=0.0014
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7228 c1.moment-3=1.2126
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7228 c1.moment-3=1.2126 mds.1=-0.0365 mds.2=0.0014
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0113 mds.2=-0.0067
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7431 c1.moment-3=1.2567
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7431 c1.moment-3=1.2567 mds.1=0.0113 mds.2=-0.0067
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0272 mds.2=-0.0074
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7479 c1.moment-3=1.2718
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7479 c1.moment-3=1.2718 mds.1=0.0272 mds.2=-0.0074
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0381 mds.2=-0.0012
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7448 c1.moment-3=1.2840
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7448 c1.moment-3=1.2840 mds.1=0.0381 mds.2=-0.0012
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0548 mds.2=0.0021
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7459 c1.moment-3=1.3010
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7459 c1.moment-3=1.3010 mds.1=0.0548 mds.2=0.0021
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0470 mds.2=0.0012
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7447 c1.moment-3=1.2933
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7447 c1.moment-3=1.2933 mds.1=0.0470 mds.2=0.0012
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0227 mds.2=-0.0019
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7414 c1.moment-3=1.2690
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7414 c1.moment-3=1.2690 mds.1=0.0227 mds.2=-0.0019
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0132 mds.2=-0.0022
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7392 c1.moment-3=1.2597
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7392 c1.moment-3=1.2597 mds.1=0.0132 mds.2=-0.0022
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0040 mds.2=0.0004
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7343 c1.moment-3=1.2515
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7343 c1.moment-3=1.2515 mds.1=0.0040 mds.2=0.0004
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0045 mds.2=0.0008
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7317 c1.moment-3=1.2434
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7317 c1.moment-3=1.2434 mds.1=-0.0045 mds.2=0.0008
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0145 mds.2=0.0006
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7293 c1.moment-3=1.2337
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7293 c1.moment-3=1.2337 mds.1=-0.0145 mds.2=0.0006
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0116 mds.2=0.0025
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7282 c1.moment-3=1.2370
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7282 c1.moment-3=1.2370 mds.1=-0.0116 mds.2=0.0025
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0031 mds.2=0.0044
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7286 c1.moment-3=1.2457
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7286 c1.moment-3=1.2457 mds.1=-0.0031 mds.2=0.0044
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0148 mds.2=0.0086
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7216 c1.moment-3=1.2355
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7216 c1.moment-3=1.2355 mds.1=-0.0148 mds.2=0.0086
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0318 mds.2=0.0109
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7149 c1.moment-3=1.2196
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7149 c1.moment-3=1.2196 mds.1=-0.0318 mds.2=0.0109
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0166 mds.2=0.0078
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7218 c1.moment-3=1.2336
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7218 c1.moment-3=1.2336 mds.1=-0.0166 mds.2=0.0078
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0154 mds.2=0.0036
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7342 c1.moment-3=1.2633
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7342 c1.moment-3=1.2633 mds.1=0.0154 mds.2=0.0036
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0451 mds.2=0.0018
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7437 c1.moment-3=1.2915
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7437 c1.moment-3=1.2915 mds.1=0.0451 mds.2=0.0018
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0364 mds.2=0.0021
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7411 c1.moment-3=1.2832
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7411 c1.moment-3=1.2832 mds.1=0.0364 mds.2=0.0021
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0125 mds.2=0.0036
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7335 c1.moment-3=1.2606
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7335 c1.moment-3=1.2606 mds.1=0.0125 mds.2=0.0036
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0330 mds.2=0.0045
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7379 c1.moment-3=1.2806
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7379 c1.moment-3=1.2806 mds.1=0.0330 mds.2=0.0045
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0605 mds.2=0.0048
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7448 c1.moment-3=1.3072
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7448 c1.moment-3=1.3072 mds.1=0.0605 mds.2=0.0048
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0417 mds.2=0.0041
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7406 c1.moment-3=1.2889
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7406 c1.moment-3=1.2889 mds.1=0.0417 mds.2=0.0041
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0115 mds.2=0.0011
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7356 c1.moment-3=1.2590
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7356 c1.moment-3=1.2590 mds.1=0.0115 mds.2=0.0011
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0257 mds.2=-0.0018
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7421 c1.moment-3=1.2719
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7421 c1.moment-3=1.2719 mds.1=0.0257 mds.2=-0.0018
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0451 mds.2=-0.0029
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7483 c1.moment-3=1.2904
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7483 c1.moment-3=1.2904 mds.1=0.0451 mds.2=-0.0029
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0387 mds.2=-0.0032
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7469 c1.moment-3=1.2841
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7469 c1.moment-3=1.2841 mds.1=0.0387 mds.2=-0.0032
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0254 mds.2=-0.0017
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7420 c1.moment-3=1.2716
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7420 c1.moment-3=1.2716 mds.1=0.0254 mds.2=-0.0017
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0311 mds.2=-0.0001
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7418 c1.moment-3=1.2775
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7418 c1.moment-3=1.2775 mds.1=0.0311 mds.2=-0.0001
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0448 mds.2=0.0006
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7448 c1.moment-3=1.2909
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7448 c1.moment-3=1.2909 mds.1=0.0448 mds.2=0.0006
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0499 mds.2=0.0020
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7448 c1.moment-3=1.2962
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7448 c1.moment-3=1.2962 mds.1=0.0499 mds.2=0.0020
END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0543 mds.2=0.0037
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7443 c1.moment-3=1.3009
-END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7443 c1.moment-3=1.3009 mds.1=0.0543 mds.2=0.0037
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0486 mds.2=0.0054
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7412 c1.moment-3=1.2959
-END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7412 c1.moment-3=1.2959 mds.1=0.0486 mds.2=0.0054
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0459 mds.2=0.0051
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7407 c1.moment-3=1.2932
-END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7407 c1.moment-3=1.2932 mds.1=0.0459 mds.2=0.0051
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0715 mds.2=-0.0001
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7524 c1.moment-3=1.3166
-END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7524 c1.moment-3=1.3166 mds.1=0.0715 mds.2=-0.0001
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0764 mds.2=-0.0063
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7597 c1.moment-3=1.3196
-END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7596 c1.moment-3=1.3196 mds.1=0.0764 mds.2=-0.0063
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0603 mds.2=-0.0119
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7609 c1.moment-3=1.3027
-END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7609 c1.moment-3=1.3027 mds.1=0.0603 mds.2=-0.0119
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0378 mds.2=-0.0153
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7583 c1.moment-3=1.2800
-END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7583 c1.moment-3=1.2800 mds.1=0.0378 mds.2=-0.0153
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0214 mds.2=-0.0124
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7512 c1.moment-3=1.2649
-END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7512 c1.moment-3=1.2649 mds.1=0.0214 mds.2=-0.0124
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0063 mds.2=-0.0091
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7441 c1.moment-3=1.2513
-END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7441 c1.moment-3=1.2513 mds.1=0.0063 mds.2=-0.0091
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0095 mds.2=-0.0016
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7327 c1.moment-3=1.2380
-END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7327 c1.moment-3=1.2380 mds.1=-0.0095 mds.2=-0.0016
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0259 mds.2=0.0036
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7234 c1.moment-3=1.2235
-END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7234 c1.moment-3=1.2235 mds.1=-0.0259 mds.2=0.0036
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0234 mds.2=0.0061
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7217 c1.moment-3=1.2265
-END
-DESCRIPTION: analysis data from calculation done by @20 at time 5.000000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7217 c1.moment-3=1.2265 mds.1=-0.0234 mds.2=0.0061
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0012 mds.2=0.0060
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7282 c1.moment-3=1.2502
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7282 c1.moment-3=1.2502 mds.1=0.0012 mds.2=0.0060
END
diff --git a/regtest/dimred/rt-mds/analysis.0.list_embed.reference b/regtest/dimred/rt-mds/analysis.0.list_embed.reference
index 8cf06ed57..e9dc92e55 100644
--- a/regtest/dimred/rt-mds/analysis.0.list_embed.reference
+++ b/regtest/dimred/rt-mds/analysis.0.list_embed.reference
@@ -19,7 +19,7 @@
-0.0769 -0.0312 1.0000
-0.0893 -0.0259 1.0000
-0.0697 -0.0246 1.0000
- -0.0302 -0.0196 1.0000
+ -0.0301 -0.0196 1.0000
0.0093 -0.0072 1.0000
0.0274 0.0009 1.0000
0.0301 0.0016 1.0000
diff --git a/regtest/dimred/rt-mds/embed.reference b/regtest/dimred/rt-mds/embed.reference
index faae5dd76..dd0ecd53a 100644
--- a/regtest/dimred/rt-mds/embed.reference
+++ b/regtest/dimred/rt-mds/embed.reference
@@ -1,800 +1,600 @@
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0594 mds.2=0.0053
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7340 c1.moment-3=1.2672
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7340 c1.moment-3=1.2672 mds.1=0.0594 mds.2=0.0053
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0683 mds.2=0.0034
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7371 c1.moment-3=1.2758
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7371 c1.moment-3=1.2758 mds.1=0.0683 mds.2=0.0034
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0705 mds.2=0.0006
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7401 c1.moment-3=1.2777
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7401 c1.moment-3=1.2777 mds.1=0.0705 mds.2=0.0006
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0729 mds.2=-0.0019
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7428 c1.moment-3=1.2796
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7428 c1.moment-3=1.2796 mds.1=0.0729 mds.2=-0.0019
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0874 mds.2=-0.0069
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7497 c1.moment-3=1.2934
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7497 c1.moment-3=1.2934 mds.1=0.0874 mds.2=-0.0069
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0961 mds.2=-0.0095
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7533 c1.moment-3=1.3018
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7533 c1.moment-3=1.3018 mds.1=0.0961 mds.2=-0.0095
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0867 mds.2=-0.0062
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7489 c1.moment-3=1.2928
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7489 c1.moment-3=1.2928 mds.1=0.0867 mds.2=-0.0062
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0719 mds.2=-0.0008
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7417 c1.moment-3=1.2789
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7417 c1.moment-3=1.2788 mds.1=0.0719 mds.2=-0.0008
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0575 mds.2=0.0031
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7360 c1.moment-3=1.2651
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7360 c1.moment-3=1.2651 mds.1=0.0575 mds.2=0.0031
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0552 mds.2=0.0034
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7354 c1.moment-3=1.2628
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7354 c1.moment-3=1.2628 mds.1=0.0552 mds.2=0.0034
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0682 mds.2=-0.0002
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7405 c1.moment-3=1.2753
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7405 c1.moment-3=1.2753 mds.1=0.0682 mds.2=-0.0002
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0781 mds.2=-0.0024
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7440 c1.moment-3=1.2847
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7440 c1.moment-3=1.2847 mds.1=0.0781 mds.2=-0.0024
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0785 mds.2=-0.0025
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7441 c1.moment-3=1.2852
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7441 c1.moment-3=1.2852 mds.1=0.0785 mds.2=-0.0025
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0763 mds.2=-0.0027
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7441 c1.moment-3=1.2830
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7441 c1.moment-3=1.2829 mds.1=0.0763 mds.2=-0.0027
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0755 mds.2=-0.0041
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7454 c1.moment-3=1.2820
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7454 c1.moment-3=1.2820 mds.1=0.0755 mds.2=-0.0041
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0792 mds.2=-0.0069
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7486 c1.moment-3=1.2853
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7486 c1.moment-3=1.2853 mds.1=0.0792 mds.2=-0.0069
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0778 mds.2=-0.0062
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7477 c1.moment-3=1.2840
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7477 c1.moment-3=1.2840 mds.1=0.0778 mds.2=-0.0062
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0727 mds.2=-0.0025
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7434 c1.moment-3=1.2795
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7434 c1.moment-3=1.2795 mds.1=0.0727 mds.2=-0.0025
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0726 mds.2=0.0014
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7396 c1.moment-3=1.2798
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7396 c1.moment-3=1.2798 mds.1=0.0726 mds.2=0.0014
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0756 mds.2=0.0030
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7384 c1.moment-3=1.2830
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7384 c1.moment-3=1.2830 mds.1=0.0756 mds.2=0.0030
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0821 mds.2=0.0017
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7405 c1.moment-3=1.2893
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7405 c1.moment-3=1.2893 mds.1=0.0821 mds.2=0.0017
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0816 mds.2=0.0001
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7420 c1.moment-3=1.2886
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7420 c1.moment-3=1.2886 mds.1=0.0816 mds.2=0.0001
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0774 mds.2=0.0008
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7407 c1.moment-3=1.2845
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7407 c1.moment-3=1.2845 mds.1=0.0774 mds.2=0.0008
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0766 mds.2=0.0008
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7407 c1.moment-3=1.2837
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7407 c1.moment-3=1.2837 mds.1=0.0766 mds.2=0.0008
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0838 mds.2=-0.0005
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7429 c1.moment-3=1.2906
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7429 c1.moment-3=1.2906 mds.1=0.0838 mds.2=-0.0005
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0931 mds.2=-0.0016
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7452 c1.moment-3=1.2997
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7452 c1.moment-3=1.2997 mds.1=0.0931 mds.2=-0.0016
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0936 mds.2=-0.0010
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7446 c1.moment-3=1.3004
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7446 c1.moment-3=1.3004 mds.1=0.0936 mds.2=-0.0010
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0923 mds.2=-0.0009
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7443 c1.moment-3=1.2990
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7443 c1.moment-3=1.2990 mds.1=0.0923 mds.2=-0.0009
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0906 mds.2=-0.0008
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7440 c1.moment-3=1.2974
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7440 c1.moment-3=1.2974 mds.1=0.0906 mds.2=-0.0008
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0706 mds.2=0.0025
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7382 c1.moment-3=1.2779
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7382 c1.moment-3=1.2780 mds.1=0.0706 mds.2=0.0025
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0664 mds.2=0.0050
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7352 c1.moment-3=1.2741
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7352 c1.moment-3=1.2741 mds.1=0.0664 mds.2=0.0050
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0901 mds.2=0.0019
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7412 c1.moment-3=1.2972
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7412 c1.moment-3=1.2972 mds.1=0.0901 mds.2=0.0019
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.1059 mds.2=-0.0015
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7467 c1.moment-3=1.3125
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7467 c1.moment-3=1.3125 mds.1=0.1059 mds.2=-0.0015
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0917 mds.2=0.0006
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7428 c1.moment-3=1.2987
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7428 c1.moment-3=1.2986 mds.1=0.0917 mds.2=0.0006
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0876 mds.2=0.0021
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7407 c1.moment-3=1.2948
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7407 c1.moment-3=1.2948 mds.1=0.0876 mds.2=0.0021
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.1008 mds.2=-0.0001
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7446 c1.moment-3=1.3076
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7446 c1.moment-3=1.3076 mds.1=0.1008 mds.2=-0.0001
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0955 mds.2=-0.0014
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7452 c1.moment-3=1.3022
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7452 c1.moment-3=1.3022 mds.1=0.0955 mds.2=-0.0014
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0858 mds.2=-0.0018
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7444 c1.moment-3=1.2925
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7444 c1.moment-3=1.2925 mds.1=0.0858 mds.2=-0.0018
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0894 mds.2=-0.0005
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7436 c1.moment-3=1.2963
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7436 c1.moment-3=1.2963 mds.1=0.0894 mds.2=-0.0005
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0922 mds.2=0.0014
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7420 c1.moment-3=1.2992
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7420 c1.moment-3=1.2992 mds.1=0.0922 mds.2=0.0014
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0917 mds.2=0.0010
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7423 c1.moment-3=1.2987
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7423 c1.moment-3=1.2987 mds.1=0.0917 mds.2=0.0010
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0925 mds.2=-0.0043
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7477 c1.moment-3=1.2989
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7477 c1.moment-3=1.2989 mds.1=0.0925 mds.2=-0.0043
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0967 mds.2=-0.0102
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7541 c1.moment-3=1.3023
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7541 c1.moment-3=1.3023 mds.1=0.0967 mds.2=-0.0102
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.1073 mds.2=-0.0096
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7548 c1.moment-3=1.3129
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7548 c1.moment-3=1.3129 mds.1=0.1073 mds.2=-0.0096
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.1065 mds.2=-0.0047
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7499 c1.moment-3=1.3126
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7499 c1.moment-3=1.3126 mds.1=0.1065 mds.2=-0.0047
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0935 mds.2=-0.0003
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7439 c1.moment-3=1.3003
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7439 c1.moment-3=1.3003 mds.1=0.0935 mds.2=-0.0003
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0668 mds.2=0.0049
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7353 c1.moment-3=1.2745
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7353 c1.moment-3=1.2745 mds.1=0.0668 mds.2=0.0049
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0410 mds.2=0.0086
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7284 c1.moment-3=1.2494
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7284 c1.moment-3=1.2494 mds.1=0.0411 mds.2=0.0087
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0264 mds.2=0.0110
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7242 c1.moment-3=1.2352
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7242 c1.moment-3=1.2352 mds.1=0.0264 mds.2=0.0110
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0254 mds.2=0.0125
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7226 c1.moment-3=1.2344
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7226 c1.moment-3=1.2344 mds.1=0.0254 mds.2=0.0125
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0503 mds.2=0.0085
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7297 c1.moment-3=1.2586
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7297 c1.moment-3=1.2586 mds.1=0.0503 mds.2=0.0085
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0855 mds.2=0.0007
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7419 c1.moment-3=1.2925
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7419 c1.moment-3=1.2925 mds.1=0.0855 mds.2=0.0007
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0975 mds.2=-0.0028
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7469 c1.moment-3=1.3039
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7469 c1.moment-3=1.3039 mds.1=0.0975 mds.2=-0.0028
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0983 mds.2=-0.0035
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7477 c1.moment-3=1.3047
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7477 c1.moment-3=1.3047 mds.1=0.0983 mds.2=-0.0035
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0997 mds.2=-0.0044
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7487 c1.moment-3=1.3059
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7487 c1.moment-3=1.3059 mds.1=0.0997 mds.2=-0.0044
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0877 mds.2=-0.0021
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7449 c1.moment-3=1.2944
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7449 c1.moment-3=1.2944 mds.1=0.0877 mds.2=-0.0021
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0501 mds.2=0.0053
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7328 c1.moment-3=1.2580
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7328 c1.moment-3=1.2580 mds.1=0.0501 mds.2=0.0053
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0104 mds.2=0.0140
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7192 c1.moment-3=1.2197
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7192 c1.moment-3=1.2197 mds.1=0.0104 mds.2=0.0140
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0199 mds.2=0.0221
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7074 c1.moment-3=1.1907
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7074 c1.moment-3=1.1907 mds.1=-0.0199 mds.2=0.0221
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0416 mds.2=0.0277
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.6990 c1.moment-3=1.1698
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6990 c1.moment-3=1.1698 mds.1=-0.0416 mds.2=0.0277
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0688 mds.2=0.0338
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.6895 c1.moment-3=1.1436
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6895 c1.moment-3=1.1436 mds.1=-0.0688 mds.2=0.0338
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0858 mds.2=0.0354
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.6858 c1.moment-3=1.1269
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6858 c1.moment-3=1.1269 mds.1=-0.0858 mds.2=0.0354
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0897 mds.2=0.0313
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.6894 c1.moment-3=1.1225
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6894 c1.moment-3=1.1226 mds.1=-0.0897 mds.2=0.0313
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0920 mds.2=0.0254
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.6950 c1.moment-3=1.1195
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6950 c1.moment-3=1.1195 mds.1=-0.0920 mds.2=0.0254
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.1168 mds.2=0.0227
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.6945 c1.moment-3=1.0946
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6945 c1.moment-3=1.0946 mds.1=-0.1168 mds.2=0.0227
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.1447 mds.2=0.0227
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.6910 c1.moment-3=1.0669
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6910 c1.moment-3=1.0669 mds.1=-0.1447 mds.2=0.0227
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.1636 mds.2=0.0221
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.6892 c1.moment-3=1.0481
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6892 c1.moment-3=1.0481 mds.1=-0.1636 mds.2=0.0221
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.1461 mds.2=0.0182
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.6953 c1.moment-3=1.0650
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6953 c1.moment-3=1.0650 mds.1=-0.1461 mds.2=0.0182
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.1212 mds.2=0.0139
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7027 c1.moment-3=1.0891
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7027 c1.moment-3=1.0891 mds.1=-0.1212 mds.2=0.0139
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0775 mds.2=0.0056
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7164 c1.moment-3=1.1314
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7164 c1.moment-3=1.1314 mds.1=-0.0775 mds.2=0.0056
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0008 mds.2=-0.0041
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7358 c1.moment-3=1.2063
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7358 c1.moment-3=1.2063 mds.1=-0.0008 mds.2=-0.0041
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0469 mds.2=-0.0038
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7415 c1.moment-3=1.2537
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7415 c1.moment-3=1.2537 mds.1=0.0469 mds.2=-0.0038
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0771 mds.2=-0.0004
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7419 c1.moment-3=1.2840
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7419 c1.moment-3=1.2840 mds.1=0.0771 mds.2=-0.0004
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0917 mds.2=0.0005
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7428 c1.moment-3=1.2987
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7428 c1.moment-3=1.2986 mds.1=0.0917 mds.2=0.0005
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0656 mds.2=0.0042
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7359 c1.moment-3=1.2732
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7359 c1.moment-3=1.2732 mds.1=0.0656 mds.2=0.0042
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0034 mds.2=0.0115
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7200 c1.moment-3=1.2057
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7200 c1.moment-3=1.2057 mds.1=-0.0034 mds.2=0.0115
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0901 mds.2=0.0141
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7064 c1.moment-3=1.1200
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7064 c1.moment-3=1.1200 mds.1=-0.0901 mds.2=0.0141
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.1784 mds.2=0.0069
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7024 c1.moment-3=1.0315
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7024 c1.moment-3=1.0315 mds.1=-0.1784 mds.2=0.0069
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.2253 mds.2=-0.0077
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7109 c1.moment-3=0.9832
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7109 c1.moment-3=0.9832 mds.1=-0.2253 mds.2=-0.0077
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.2372 mds.2=-0.0248
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7264 c1.moment-3=0.9692
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7264 c1.moment-3=0.9692 mds.1=-0.2372 mds.2=-0.0248
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.2415 mds.2=-0.0448
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7456 c1.moment-3=0.9624
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7456 c1.moment-3=0.9624 mds.1=-0.2415 mds.2=-0.0448
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.2562 mds.2=-0.0539
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7529 c1.moment-3=0.9466
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7529 c1.moment-3=0.9466 mds.1=-0.2562 mds.2=-0.0539
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.2901 mds.2=-0.0433
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7381 c1.moment-3=0.9144
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7381 c1.moment-3=0.9144 mds.1=-0.2901 mds.2=-0.0433
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.3173 mds.2=-0.0215
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7130 c1.moment-3=0.8902
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7130 c1.moment-3=0.8902 mds.1=-0.3173 mds.2=-0.0215
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.3117 mds.2=0.0096
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.6829 c1.moment-3=0.8996
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6829 c1.moment-3=0.8996 mds.1=-0.3117 mds.2=0.0096
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.2787 mds.2=0.0317
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.6651 c1.moment-3=0.9352
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6651 c1.moment-3=0.9352 mds.1=-0.2787 mds.2=0.0317
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.2319 mds.2=0.0372
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.6656 c1.moment-3=0.9823
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6656 c1.moment-3=0.9823 mds.1=-0.2319 mds.2=0.0372
END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.1897 mds.2=0.0305
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.6775 c1.moment-3=1.0233
-END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6776 c1.moment-3=1.0233 mds.1=-0.1897 mds.2=0.0305
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.1592 mds.2=0.0142
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.6975 c1.moment-3=1.0514
-END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6975 c1.moment-3=1.0515 mds.1=-0.1592 mds.2=0.0142
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.1212 mds.2=-0.0049
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7213 c1.moment-3=1.0868
-END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7213 c1.moment-3=1.0868 mds.1=-0.1211 mds.2=-0.0049
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0960 mds.2=-0.0150
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7345 c1.moment-3=1.1105
-END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7345 c1.moment-3=1.1105 mds.1=-0.0960 mds.2=-0.0150
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0842 mds.2=-0.0162
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7372 c1.moment-3=1.1221
-END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7372 c1.moment-3=1.1221 mds.1=-0.0842 mds.2=-0.0162
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0813 mds.2=-0.0187
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7401 c1.moment-3=1.1246
-END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7401 c1.moment-3=1.1246 mds.1=-0.0813 mds.2=-0.0187
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0823 mds.2=-0.0193
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7406 c1.moment-3=1.1235
-END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7406 c1.moment-3=1.1235 mds.1=-0.0823 mds.2=-0.0193
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0773 mds.2=-0.0179
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7398 c1.moment-3=1.1287
-END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7398 c1.moment-3=1.1287 mds.1=-0.0773 mds.2=-0.0179
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0621 mds.2=-0.0202
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7440 c1.moment-3=1.1435
-END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7440 c1.moment-3=1.1435 mds.1=-0.0621 mds.2=-0.0202
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0449 mds.2=-0.0215
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7475 c1.moment-3=1.1604
-END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7475 c1.moment-3=1.1604 mds.1=-0.0449 mds.2=-0.0215
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0269 mds.2=-0.0307
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7589 c1.moment-3=1.1770
-END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7589 c1.moment-3=1.1770 mds.1=-0.0269 mds.2=-0.0307
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0075 mds.2=-0.0368
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7673 c1.moment-3=1.1955
-END
-DESCRIPTION: analysis data from calculation done by @20 at time 10.000000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7673 c1.moment-3=1.1955 mds.1=-0.0075 mds.2=-0.0368
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
REMARK WEIGHT=1.0000
-REMARK TYPE=EUCLIDEAN
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0266 mds.2=-0.0342
-REMARK ARG=c1.moment-2,c1.moment-3
-REMARK c1.moment-2=0.7690 c1.moment-3=1.2297
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7690 c1.moment-3=1.2297 mds.1=0.0266 mds.2=-0.0342
END
diff --git a/regtest/dimred/rt-mds/list_embed.reference b/regtest/dimred/rt-mds/list_embed.reference
index 583254a00..d80ef7d42 100644
--- a/regtest/dimred/rt-mds/list_embed.reference
+++ b/regtest/dimred/rt-mds/list_embed.reference
@@ -46,7 +46,7 @@
0.1065 -0.0047 1.0000
0.0935 -0.0003 1.0000
0.0668 0.0049 1.0000
- 0.0410 0.0086 1.0000
+ 0.0411 0.0087 1.0000
0.0264 0.0110 1.0000
0.0254 0.0125 1.0000
0.0503 0.0085 1.0000
@@ -88,7 +88,7 @@
-0.2319 0.0372 1.0000
-0.1897 0.0305 1.0000
-0.1592 0.0142 1.0000
- -0.1212 -0.0049 1.0000
+ -0.1211 -0.0049 1.0000
-0.0960 -0.0150 1.0000
-0.0842 -0.0162 1.0000
-0.0813 -0.0187 1.0000
diff --git a/regtest/dimred/rt-mds/plumed.dat b/regtest/dimred/rt-mds/plumed.dat
index 58d235f00..e5d8f7a04 100755
--- a/regtest/dimred/rt-mds/plumed.dat
+++ b/regtest/dimred/rt-mds/plumed.dat
@@ -17,9 +17,10 @@ UPPER_WALLS ARG=d7 AT=2.0 KAPPA=100.
COORDINATIONNUMBER SPECIES=1-7 MOMENTS=2-3 SWITCH={RATIONAL R_0=1.5 NN=8 MM=16} LABEL=c1
-oo: EUCLIDEAN_DISSIMILARITIES ARG=c1.moment-2,c1.moment-3 STRIDE=10 RUN=1000
+ff: COLLECT_FRAMES ARG=c1.moment-2,c1.moment-3 STRIDE=10 CLEAR=1000
+oo: EUCLIDEAN_DISSIMILARITIES USE_OUTPUT_DATA_FROM=ff
mds: CLASSICAL_MDS USE_OUTPUT_DATA_FROM=oo NLOW_DIM=2
-OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=mds FILE=list_embed FMT=%8.4f
-OUTPUT_ANALYSIS_DATA_TO_PDB USE_OUTPUT_DATA_FROM=mds FILE=embed FMT=%8.4f
+OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=mds ARG=mds.1,mds.2 FILE=list_embed FMT=%8.4f STRIDE=1000
+OUTPUT_ANALYSIS_DATA_TO_PDB USE_OUTPUT_DATA_FROM=mds FILE=embed FMT=%8.4f STRIDE=1000
diff --git a/regtest/dimred/rt-mds2/analysis.0.embed.reference b/regtest/dimred/rt-mds2/analysis.0.embed.reference
index 27a493f73..992bd5b8f 100644
--- a/regtest/dimred/rt-mds2/analysis.0.embed.reference
+++ b/regtest/dimred/rt-mds2/analysis.0.embed.reference
@@ -1,1300 +1,1300 @@
DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0873 mds.2=0.0013
-ATOM 1 X RES 0 0.295 -1.126 0.000 0.14 0.14
-ATOM 2 X RES 1 0.731 0.874 0.000 0.14 0.14
-ATOM 3 X RES 2 0.003 -0.026 0.000 0.14 0.14
-ATOM 4 X RES 3 1.122 -0.139 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.336 1.085 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.712 -0.919 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.103 0.252 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0535 mds.2=0.0044
-ATOM 1 X RES 0 0.321 -1.135 0.000 0.14 0.14
-ATOM 2 X RES 1 0.743 0.904 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.002 -0.023 0.000 0.14 0.14
-ATOM 4 X RES 3 1.102 -0.153 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.323 1.092 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.739 -0.939 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.101 0.254 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0150 mds.2=0.0044
-ATOM 1 X RES 0 0.359 -1.136 0.000 0.14 0.14
-ATOM 2 X RES 1 0.755 0.925 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.001 -0.015 0.000 0.14 0.14
-ATOM 4 X RES 3 1.067 -0.164 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.321 1.092 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.770 -0.946 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.089 0.244 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0136 mds.2=0.0019
-ATOM 1 X RES 0 0.394 -1.132 0.000 0.14 0.14
-ATOM 2 X RES 1 0.767 0.936 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.007 -0.003 0.000 0.14 0.14
-ATOM 4 X RES 3 1.024 -0.170 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.329 1.092 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.779 -0.944 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.070 0.222 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0308 mds.2=-0.0012
-ATOM 1 X RES 0 0.422 -1.125 0.000 0.14 0.14
-ATOM 2 X RES 1 0.777 0.940 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.031 0.005 0.000 0.14 0.14
-ATOM 4 X RES 3 0.994 -0.175 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.330 1.081 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.771 -0.931 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.061 0.204 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0355 mds.2=-0.0018
-ATOM 1 X RES 0 0.445 -1.115 0.000 0.14 0.14
-ATOM 2 X RES 1 0.787 0.935 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.055 0.002 0.000 0.14 0.14
-ATOM 4 X RES 3 0.991 -0.172 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.339 1.072 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.758 -0.908 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.070 0.186 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0090 mds.2=-0.0015
-ATOM 1 X RES 0 0.454 -1.106 0.000 0.14 0.14
-ATOM 2 X RES 1 0.789 0.917 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.053 -0.012 0.000 0.14 0.14
-ATOM 4 X RES 3 1.007 -0.158 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.346 1.064 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.746 -0.876 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.104 0.173 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0145 mds.2=0.0004
-ATOM 1 X RES 0 0.459 -1.086 0.000 0.14 0.14
-ATOM 2 X RES 1 0.780 0.899 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.042 -0.033 0.000 0.14 0.14
-ATOM 4 X RES 3 1.034 -0.145 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.355 1.055 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.727 -0.857 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.148 0.168 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0191 mds.2=0.0022
-ATOM 1 X RES 0 0.454 -1.056 0.000 0.14 0.14
-ATOM 2 X RES 1 0.766 0.880 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.035 -0.042 0.000 0.14 0.14
-ATOM 4 X RES 3 1.072 -0.140 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.369 1.033 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.701 -0.848 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.187 0.173 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0278 mds.2=0.0015
-ATOM 1 X RES 0 0.434 -1.026 0.000 0.14 0.14
-ATOM 2 X RES 1 0.737 0.865 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.013 -0.025 0.000 0.14 0.14
-ATOM 4 X RES 3 1.123 -0.149 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.385 1.010 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.684 -0.858 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.212 0.183 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0091 mds.2=-0.0004
-ATOM 1 X RES 0 0.401 -0.995 0.000 0.14 0.14
-ATOM 2 X RES 1 0.705 0.855 0.000 0.14 0.14
-ATOM 3 X RES 2 0.016 0.001 0.000 0.14 0.14
-ATOM 4 X RES 3 1.177 -0.161 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.405 0.986 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.674 -0.872 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.220 0.185 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0359 mds.2=-0.0012
-ATOM 1 X RES 0 0.384 -0.972 0.000 0.14 0.14
-ATOM 2 X RES 1 0.679 0.843 0.000 0.14 0.14
-ATOM 3 X RES 2 0.039 0.030 0.000 0.14 0.14
-ATOM 4 X RES 3 1.220 -0.177 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.430 0.968 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.673 -0.877 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.219 0.185 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0540 mds.2=0.0004
-ATOM 1 X RES 0 0.384 -0.963 0.000 0.14 0.14
-ATOM 2 X RES 1 0.670 0.847 0.000 0.14 0.14
-ATOM 3 X RES 2 0.048 0.038 0.000 0.14 0.14
-ATOM 4 X RES 3 1.245 -0.197 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.458 0.969 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.685 -0.867 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.206 0.173 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0322 mds.2=-0.0034
-ATOM 1 X RES 0 0.392 -0.967 0.000 0.14 0.14
-ATOM 2 X RES 1 0.684 0.880 0.000 0.14 0.14
-ATOM 3 X RES 2 0.039 0.023 0.000 0.14 0.14
-ATOM 4 X RES 3 1.266 -0.216 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.487 0.985 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.708 -0.852 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.186 0.146 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0205 mds.2=-0.0150
-ATOM 1 X RES 0 0.411 -0.983 0.000 0.14 0.14
-ATOM 2 X RES 1 0.688 0.924 0.000 0.14 0.14
-ATOM 3 X RES 2 0.020 -0.000 0.000 0.14 0.14
-ATOM 4 X RES 3 1.281 -0.230 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.508 1.006 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.730 -0.844 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.161 0.127 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0282 mds.2=-0.0289
-ATOM 1 X RES 0 0.438 -1.014 0.000 0.14 0.14
-ATOM 2 X RES 1 0.672 0.964 0.000 0.14 0.14
-ATOM 3 X RES 2 0.005 -0.011 0.000 0.14 0.14
-ATOM 4 X RES 3 1.293 -0.237 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.528 1.029 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.745 -0.846 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.134 0.115 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0530 mds.2=-0.0358
-ATOM 1 X RES 0 0.462 -1.044 0.000 0.14 0.14
-ATOM 2 X RES 1 0.646 0.996 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.003 -0.016 0.000 0.14 0.14
-ATOM 4 X RES 3 1.303 -0.232 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.545 1.058 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.754 -0.876 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.110 0.114 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0769 mds.2=-0.0312
-ATOM 1 X RES 0 0.485 -1.067 0.000 0.14 0.14
-ATOM 2 X RES 1 0.615 1.013 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.006 -0.012 0.000 0.14 0.14
-ATOM 4 X RES 3 1.307 -0.223 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.546 1.082 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.753 -0.924 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.102 0.131 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0893 mds.2=-0.0259
-ATOM 1 X RES 0 0.493 -1.082 0.000 0.14 0.14
-ATOM 2 X RES 1 0.582 1.016 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.004 -0.005 0.000 0.14 0.14
-ATOM 4 X RES 3 1.308 -0.216 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.524 1.102 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.751 -0.963 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.105 0.149 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0697 mds.2=-0.0246
-ATOM 1 X RES 0 0.490 -1.087 0.000 0.14 0.14
-ATOM 2 X RES 1 0.550 1.015 0.000 0.14 0.14
-ATOM 3 X RES 2 0.004 -0.009 0.000 0.14 0.14
-ATOM 4 X RES 3 1.300 -0.213 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.501 1.110 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.739 -0.981 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.104 0.165 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0302 mds.2=-0.0196
-ATOM 1 X RES 0 0.481 -1.082 0.000 0.14 0.14
-ATOM 2 X RES 1 0.536 1.002 0.000 0.14 0.14
-ATOM 3 X RES 2 0.016 -0.008 0.000 0.14 0.14
-ATOM 4 X RES 3 1.276 -0.209 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.491 1.105 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.723 -0.982 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.096 0.175 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0093 mds.2=-0.0072
-ATOM 1 X RES 0 0.474 -1.070 0.000 0.14 0.14
-ATOM 2 X RES 1 0.558 0.978 0.000 0.14 0.14
-ATOM 3 X RES 2 0.032 -0.010 0.000 0.14 0.14
-ATOM 4 X RES 3 1.233 -0.205 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.506 1.090 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.708 -0.963 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.084 0.180 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0274 mds.2=0.0009
-ATOM 1 X RES 0 0.471 -1.054 0.000 0.14 0.14
-ATOM 2 X RES 1 0.591 0.949 0.000 0.14 0.14
-ATOM 3 X RES 2 0.042 -0.017 0.000 0.14 0.14
-ATOM 4 X RES 3 1.184 -0.200 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.528 1.080 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.695 -0.934 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.066 0.176 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0301 mds.2=0.0016
-ATOM 1 X RES 0 0.467 -1.036 0.000 0.14 0.14
-ATOM 2 X RES 1 0.629 0.915 0.000 0.14 0.14
-ATOM 3 X RES 2 0.035 -0.023 0.000 0.14 0.14
-ATOM 4 X RES 3 1.134 -0.192 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.534 1.083 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.677 -0.897 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.053 0.150 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0265 mds.2=-0.0033
-ATOM 1 X RES 0 0.457 -1.031 0.000 0.14 0.14
-ATOM 2 X RES 1 0.661 0.884 0.000 0.14 0.14
-ATOM 3 X RES 2 0.019 -0.022 0.000 0.14 0.14
-ATOM 4 X RES 3 1.093 -0.170 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.526 1.091 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.657 -0.856 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.048 0.105 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0433 mds.2=-0.0053
-ATOM 1 X RES 0 0.445 -1.042 0.000 0.14 0.14
-ATOM 2 X RES 1 0.686 0.856 0.000 0.14 0.14
-ATOM 3 X RES 2 0.000 -0.003 0.000 0.14 0.14
-ATOM 4 X RES 3 1.072 -0.134 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.504 1.092 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.629 -0.849 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.069 0.079 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0514 mds.2=-0.0019
-ATOM 1 X RES 0 0.446 -1.057 0.000 0.14 0.14
-ATOM 2 X RES 1 0.690 0.842 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.014 0.039 0.000 0.14 0.14
-ATOM 4 X RES 3 1.061 -0.115 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.476 1.091 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.599 -0.881 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.108 0.081 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0222 mds.2=0.0031
-ATOM 1 X RES 0 0.460 -1.071 0.000 0.14 0.14
-ATOM 2 X RES 1 0.689 0.864 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.029 0.070 0.000 0.14 0.14
-ATOM 4 X RES 3 1.069 -0.127 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.448 1.080 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.589 -0.913 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.151 0.096 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0129 mds.2=0.0061
-ATOM 1 X RES 0 0.483 -1.079 0.000 0.14 0.14
-ATOM 2 X RES 1 0.694 0.899 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.051 0.079 0.000 0.14 0.14
-ATOM 4 X RES 3 1.075 -0.154 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.426 1.076 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.591 -0.936 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.183 0.114 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0322 mds.2=0.0084
-ATOM 1 X RES 0 0.504 -1.088 0.000 0.14 0.14
-ATOM 2 X RES 1 0.694 0.939 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.067 0.069 0.000 0.14 0.14
-ATOM 4 X RES 3 1.083 -0.178 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.414 1.076 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.598 -0.948 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.202 0.130 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0355 mds.2=0.0080
-ATOM 1 X RES 0 0.521 -1.104 0.000 0.14 0.14
-ATOM 2 X RES 1 0.689 0.969 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.070 0.044 0.000 0.14 0.14
-ATOM 4 X RES 3 1.086 -0.186 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.416 1.078 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.599 -0.948 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.212 0.147 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0337 mds.2=0.0067
-ATOM 1 X RES 0 0.528 -1.126 0.000 0.14 0.14
-ATOM 2 X RES 1 0.674 0.978 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.062 0.017 0.000 0.14 0.14
-ATOM 4 X RES 3 1.087 -0.176 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.414 1.083 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.602 -0.937 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.212 0.161 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0308 mds.2=0.0047
-ATOM 1 X RES 0 0.526 -1.146 0.000 0.14 0.14
-ATOM 2 X RES 1 0.663 0.980 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.043 -0.006 0.000 0.14 0.14
-ATOM 4 X RES 3 1.078 -0.157 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.418 1.081 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.604 -0.928 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.202 0.176 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0253 mds.2=0.0016
-ATOM 1 X RES 0 0.515 -1.157 0.000 0.14 0.14
-ATOM 2 X RES 1 0.662 0.971 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.022 -0.016 0.000 0.14 0.14
-ATOM 4 X RES 3 1.052 -0.136 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.423 1.073 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.605 -0.926 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.179 0.190 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0132 mds.2=-0.0021
-ATOM 1 X RES 0 0.500 -1.156 0.000 0.14 0.14
-ATOM 2 X RES 1 0.662 0.950 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.009 -0.009 0.000 0.14 0.14
-ATOM 4 X RES 3 1.026 -0.109 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.430 1.060 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.601 -0.929 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.149 0.194 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0040 mds.2=-0.0031
-ATOM 1 X RES 0 0.490 -1.141 0.000 0.14 0.14
-ATOM 2 X RES 1 0.667 0.923 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.018 0.011 0.000 0.14 0.14
-ATOM 4 X RES 3 1.026 -0.090 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.440 1.041 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.605 -0.929 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.120 0.184 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0107 mds.2=0.0011
-ATOM 1 X RES 0 0.482 -1.113 0.000 0.14 0.14
-ATOM 2 X RES 1 0.664 0.911 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.041 0.030 0.000 0.14 0.14
-ATOM 4 X RES 3 1.057 -0.086 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.449 1.021 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.614 -0.924 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.099 0.160 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0299 mds.2=0.0060
-ATOM 1 X RES 0 0.469 -1.073 0.000 0.14 0.14
-ATOM 2 X RES 1 0.664 0.908 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.046 0.032 0.000 0.14 0.14
-ATOM 4 X RES 3 1.088 -0.099 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.452 1.016 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.623 -0.918 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.100 0.133 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0540 mds.2=0.0070
-ATOM 1 X RES 0 0.462 -1.031 0.000 0.14 0.14
-ATOM 2 X RES 1 0.667 0.908 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.033 0.032 0.000 0.14 0.14
-ATOM 4 X RES 3 1.115 -0.126 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.459 1.027 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.636 -0.914 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.116 0.105 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0650 mds.2=0.0039
-ATOM 1 X RES 0 0.459 -0.990 0.000 0.14 0.14
-ATOM 2 X RES 1 0.670 0.909 0.000 0.14 0.14
-ATOM 3 X RES 2 0.001 0.022 0.000 0.14 0.14
-ATOM 4 X RES 3 1.147 -0.155 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.481 1.041 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.660 -0.908 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.137 0.082 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0415 mds.2=0.0025
-ATOM 1 X RES 0 0.458 -0.958 0.000 0.14 0.14
-ATOM 2 X RES 1 0.673 0.914 0.000 0.14 0.14
-ATOM 3 X RES 2 0.030 0.011 0.000 0.14 0.14
-ATOM 4 X RES 3 1.180 -0.173 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.501 1.034 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.682 -0.900 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.158 0.072 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0074 mds.2=0.0033
-ATOM 1 X RES 0 0.452 -0.948 0.000 0.14 0.14
-ATOM 2 X RES 1 0.691 0.916 0.000 0.14 0.14
-ATOM 3 X RES 2 0.041 0.013 0.000 0.14 0.14
-ATOM 4 X RES 3 1.215 -0.176 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.519 1.022 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.697 -0.898 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.183 0.071 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0185 mds.2=0.0059
-ATOM 1 X RES 0 0.446 -0.962 0.000 0.14 0.14
-ATOM 2 X RES 1 0.713 0.910 0.000 0.14 0.14
-ATOM 3 X RES 2 0.038 0.039 0.000 0.14 0.14
-ATOM 4 X RES 3 1.246 -0.169 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.542 1.003 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.703 -0.896 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.199 0.075 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0413 mds.2=0.0073
-ATOM 1 X RES 0 0.444 -0.980 0.000 0.14 0.14
-ATOM 2 X RES 1 0.731 0.899 0.000 0.14 0.14
-ATOM 3 X RES 2 0.022 0.062 0.000 0.14 0.14
-ATOM 4 X RES 3 1.271 -0.152 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.562 0.982 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.698 -0.894 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.208 0.083 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0548 mds.2=0.0074
-ATOM 1 X RES 0 0.449 -0.985 0.000 0.14 0.14
-ATOM 2 X RES 1 0.744 0.876 0.000 0.14 0.14
-ATOM 3 X RES 2 0.010 0.066 0.000 0.14 0.14
-ATOM 4 X RES 3 1.287 -0.132 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.584 0.974 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.681 -0.888 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.224 0.090 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0385 mds.2=0.0041
-ATOM 1 X RES 0 0.457 -0.978 0.000 0.14 0.14
-ATOM 2 X RES 1 0.749 0.860 0.000 0.14 0.14
-ATOM 3 X RES 2 0.004 0.048 0.000 0.14 0.14
-ATOM 4 X RES 3 1.284 -0.113 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.602 0.974 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.654 -0.885 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.238 0.095 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0383 mds.2=-0.0006
-ATOM 1 X RES 0 0.468 -0.968 0.000 0.14 0.14
-ATOM 2 X RES 1 0.751 0.850 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.011 0.016 0.000 0.14 0.14
-ATOM 4 X RES 3 1.277 -0.096 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.608 0.977 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.622 -0.872 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.255 0.093 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0584 mds.2=-0.0008
-ATOM 1 X RES 0 0.495 -0.955 0.000 0.14 0.14
-ATOM 2 X RES 1 0.747 0.850 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.021 -0.001 0.000 0.14 0.14
-ATOM 4 X RES 3 1.266 -0.089 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.608 0.980 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.607 -0.862 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.273 0.078 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0584 mds.2=0.0023
-ATOM 1 X RES 0 0.524 -0.942 0.000 0.14 0.14
-ATOM 2 X RES 1 0.740 0.852 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.016 0.013 0.000 0.14 0.14
-ATOM 4 X RES 3 1.257 -0.101 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.607 0.969 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.619 -0.857 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.278 0.066 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0553 mds.2=0.0090
-ATOM 1 X RES 0 0.554 -0.932 0.000 0.14 0.14
-ATOM 2 X RES 1 0.725 0.851 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.009 0.041 0.000 0.14 0.14
-ATOM 4 X RES 3 1.252 -0.114 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.604 0.954 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.647 -0.858 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.271 0.059 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0772 mds.2=0.0146
-ATOM 1 X RES 0 0.575 -0.926 0.000 0.14 0.14
-ATOM 2 X RES 1 0.704 0.850 0.000 0.14 0.14
-ATOM 3 X RES 2 0.001 0.062 0.000 0.14 0.14
-ATOM 4 X RES 3 1.255 -0.119 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.595 0.941 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.668 -0.865 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.272 0.057 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0757 mds.2=0.0157
-ATOM 1 X RES 0 0.592 -0.932 0.000 0.14 0.14
-ATOM 2 X RES 1 0.688 0.864 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.003 0.052 0.000 0.14 0.14
-ATOM 4 X RES 3 1.268 -0.113 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.595 0.943 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.681 -0.874 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.270 0.061 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0644 mds.2=0.0144
-ATOM 1 X RES 0 0.599 -0.943 0.000 0.14 0.14
-ATOM 2 X RES 1 0.672 0.883 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.009 0.013 0.000 0.14 0.14
-ATOM 4 X RES 3 1.284 -0.097 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.596 0.954 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.687 -0.880 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.264 0.069 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0816 mds.2=0.0141
-ATOM 1 X RES 0 0.594 -0.950 0.000 0.14 0.14
-ATOM 2 X RES 1 0.649 0.894 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.016 -0.032 0.000 0.14 0.14
-ATOM 4 X RES 3 1.298 -0.075 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.590 0.976 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.680 -0.887 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.255 0.075 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.1045 mds.2=0.0148
-ATOM 1 X RES 0 0.584 -0.961 0.000 0.14 0.14
-ATOM 2 X RES 1 0.625 0.904 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.018 -0.067 0.000 0.14 0.14
-ATOM 4 X RES 3 1.301 -0.049 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.570 0.992 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.676 -0.911 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.246 0.091 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0867 mds.2=0.0111
-ATOM 1 X RES 0 0.570 -0.975 0.000 0.14 0.14
-ATOM 2 X RES 1 0.593 0.918 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.012 -0.079 0.000 0.14 0.14
-ATOM 4 X RES 3 1.293 -0.031 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.541 1.000 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.676 -0.943 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.226 0.110 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0365 mds.2=0.0014
-ATOM 1 X RES 0 0.566 -0.989 0.000 0.14 0.14
-ATOM 2 X RES 1 0.557 0.929 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.014 -0.063 0.000 0.14 0.14
-ATOM 4 X RES 3 1.280 -0.026 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.512 1.000 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.676 -0.975 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.201 0.123 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0113 mds.2=-0.0067
-ATOM 1 X RES 0 0.560 -1.007 0.000 0.14 0.14
-ATOM 2 X RES 1 0.538 0.934 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.024 -0.035 0.000 0.14 0.14
-ATOM 4 X RES 3 1.247 -0.023 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.484 0.999 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.666 -1.000 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.171 0.132 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0272 mds.2=-0.0074
-ATOM 1 X RES 0 0.548 -1.019 0.000 0.14 0.14
-ATOM 2 X RES 1 0.557 0.932 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.041 -0.008 0.000 0.14 0.14
-ATOM 4 X RES 3 1.199 -0.021 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.477 0.998 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.648 -1.020 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.138 0.138 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0381 mds.2=-0.0012
-ATOM 1 X RES 0 0.528 -1.023 0.000 0.14 0.14
-ATOM 2 X RES 1 0.606 0.928 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.052 0.007 0.000 0.14 0.14
-ATOM 4 X RES 3 1.141 -0.021 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.490 1.005 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.623 -1.029 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.110 0.133 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0548 mds.2=0.0021
-ATOM 1 X RES 0 0.511 -1.021 0.000 0.14 0.14
-ATOM 2 X RES 1 0.637 0.924 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.048 0.009 0.000 0.14 0.14
-ATOM 4 X RES 3 1.078 -0.023 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.493 1.027 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.588 -1.026 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.098 0.111 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0470 mds.2=0.0012
-ATOM 1 X RES 0 0.498 -1.018 0.000 0.14 0.14
-ATOM 2 X RES 1 0.646 0.938 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.027 0.002 0.000 0.14 0.14
-ATOM 4 X RES 3 1.025 -0.046 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.486 1.055 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.564 -1.011 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.092 0.080 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0227 mds.2=-0.0019
-ATOM 1 X RES 0 0.484 -1.020 0.000 0.14 0.14
-ATOM 2 X RES 1 0.655 0.970 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.014 -0.007 0.000 0.14 0.14
-ATOM 4 X RES 3 1.002 -0.086 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.478 1.071 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.555 -0.984 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.094 0.057 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0132 mds.2=-0.0022
-ATOM 1 X RES 0 0.483 -1.040 0.000 0.14 0.14
-ATOM 2 X RES 1 0.663 1.007 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.025 -0.006 0.000 0.14 0.14
-ATOM 4 X RES 3 1.020 -0.112 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.465 1.076 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.579 -0.959 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.096 0.033 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0040 mds.2=0.0004
-ATOM 1 X RES 0 0.492 -1.073 0.000 0.14 0.14
-ATOM 2 X RES 1 0.663 1.040 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.040 0.005 0.000 0.14 0.14
-ATOM 4 X RES 3 1.058 -0.126 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.452 1.063 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.622 -0.934 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.099 0.024 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0045 mds.2=0.0008
-ATOM 1 X RES 0 0.499 -1.096 0.000 0.14 0.14
-ATOM 2 X RES 1 0.654 1.060 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.040 0.026 0.000 0.14 0.14
-ATOM 4 X RES 3 1.098 -0.131 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.439 1.035 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.658 -0.925 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.114 0.030 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0145 mds.2=0.0006
-ATOM 1 X RES 0 0.502 -1.105 0.000 0.14 0.14
-ATOM 2 X RES 1 0.649 1.059 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.026 0.043 0.000 0.14 0.14
-ATOM 4 X RES 3 1.136 -0.132 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.444 1.013 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.681 -0.930 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.137 0.052 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0116 mds.2=0.0025
-ATOM 1 X RES 0 0.491 -1.106 0.000 0.14 0.14
-ATOM 2 X RES 1 0.655 1.046 0.000 0.14 0.14
-ATOM 3 X RES 2 0.004 0.040 0.000 0.14 0.14
-ATOM 4 X RES 3 1.157 -0.125 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.454 0.999 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.696 -0.942 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.156 0.089 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0031 mds.2=0.0044
-ATOM 1 X RES 0 0.471 -1.102 0.000 0.14 0.14
-ATOM 2 X RES 1 0.654 1.027 0.000 0.14 0.14
-ATOM 3 X RES 2 0.043 0.017 0.000 0.14 0.14
-ATOM 4 X RES 3 1.167 -0.106 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.460 0.990 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.713 -0.950 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.162 0.124 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0148 mds.2=0.0086
-ATOM 1 X RES 0 0.446 -1.081 0.000 0.14 0.14
-ATOM 2 X RES 1 0.656 1.001 0.000 0.14 0.14
-ATOM 3 X RES 2 0.075 -0.013 0.000 0.14 0.14
-ATOM 4 X RES 3 1.176 -0.089 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.469 0.991 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.722 -0.960 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.161 0.151 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0318 mds.2=0.0109
-ATOM 1 X RES 0 0.417 -1.048 0.000 0.14 0.14
-ATOM 2 X RES 1 0.661 0.966 0.000 0.14 0.14
-ATOM 3 X RES 2 0.090 -0.029 0.000 0.14 0.14
-ATOM 4 X RES 3 1.186 -0.077 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.476 0.993 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.716 -0.969 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.163 0.163 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0166 mds.2=0.0078
-ATOM 1 X RES 0 0.398 -1.020 0.000 0.14 0.14
-ATOM 2 X RES 1 0.662 0.922 0.000 0.14 0.14
-ATOM 3 X RES 2 0.082 -0.029 0.000 0.14 0.14
-ATOM 4 X RES 3 1.199 -0.071 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.474 1.000 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.706 -0.970 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.159 0.168 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0154 mds.2=0.0036
-ATOM 1 X RES 0 0.390 -1.013 0.000 0.14 0.14
-ATOM 2 X RES 1 0.659 0.885 0.000 0.14 0.14
-ATOM 3 X RES 2 0.059 -0.009 0.000 0.14 0.14
-ATOM 4 X RES 3 1.204 -0.080 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.463 1.011 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.702 -0.957 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.147 0.163 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0451 mds.2=0.0018
-ATOM 1 X RES 0 0.390 -1.025 0.000 0.14 0.14
-ATOM 2 X RES 1 0.669 0.857 0.000 0.14 0.14
-ATOM 3 X RES 2 0.017 0.021 0.000 0.14 0.14
-ATOM 4 X RES 3 1.198 -0.102 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.453 1.026 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.695 -0.925 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.127 0.149 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0364 mds.2=0.0021
-ATOM 1 X RES 0 0.396 -1.038 0.000 0.14 0.14
-ATOM 2 X RES 1 0.685 0.851 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.027 0.030 0.000 0.14 0.14
-ATOM 4 X RES 3 1.187 -0.126 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.443 1.042 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.696 -0.890 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.103 0.131 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0125 mds.2=0.0036
-ATOM 1 X RES 0 0.401 -1.038 0.000 0.14 0.14
-ATOM 2 X RES 1 0.706 0.851 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.057 0.024 0.000 0.14 0.14
-ATOM 4 X RES 3 1.178 -0.153 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.432 1.057 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.707 -0.861 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.088 0.120 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0330 mds.2=0.0045
-ATOM 1 X RES 0 0.402 -1.032 0.000 0.14 0.14
-ATOM 2 X RES 1 0.718 0.845 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.048 0.014 0.000 0.14 0.14
-ATOM 4 X RES 3 1.164 -0.182 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.420 1.069 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.717 -0.850 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.100 0.136 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0605 mds.2=0.0048
-ATOM 1 X RES 0 0.401 -1.026 0.000 0.14 0.14
-ATOM 2 X RES 1 0.725 0.834 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.010 0.009 0.000 0.14 0.14
-ATOM 4 X RES 3 1.148 -0.199 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.410 1.072 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.723 -0.858 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.131 0.167 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0417 mds.2=0.0041
-ATOM 1 X RES 0 0.400 -1.027 0.000 0.14 0.14
-ATOM 2 X RES 1 0.733 0.830 0.000 0.14 0.14
-ATOM 3 X RES 2 0.029 -0.003 0.000 0.14 0.14
-ATOM 4 X RES 3 1.130 -0.204 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.397 1.067 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.733 -0.870 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.162 0.207 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0115 mds.2=0.0011
-ATOM 1 X RES 0 0.390 -1.042 0.000 0.14 0.14
-ATOM 2 X RES 1 0.736 0.829 0.000 0.14 0.14
-ATOM 3 X RES 2 0.048 -0.020 0.000 0.14 0.14
-ATOM 4 X RES 3 1.109 -0.206 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.370 1.060 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.736 -0.871 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.178 0.250 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0257 mds.2=-0.0018
-ATOM 1 X RES 0 0.376 -1.072 0.000 0.14 0.14
-ATOM 2 X RES 1 0.742 0.834 0.000 0.14 0.14
-ATOM 3 X RES 2 0.033 -0.029 0.000 0.14 0.14
-ATOM 4 X RES 3 1.098 -0.199 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.341 1.042 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.732 -0.863 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.177 0.288 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0451 mds.2=-0.0029
-ATOM 1 X RES 0 0.362 -1.103 0.000 0.14 0.14
-ATOM 2 X RES 1 0.751 0.849 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.002 -0.034 0.000 0.14 0.14
-ATOM 4 X RES 3 1.096 -0.197 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.314 1.028 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.728 -0.858 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.166 0.315 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0387 mds.2=-0.0032
-ATOM 1 X RES 0 0.351 -1.127 0.000 0.14 0.14
-ATOM 2 X RES 1 0.755 0.868 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.028 -0.032 0.000 0.14 0.14
-ATOM 4 X RES 3 1.091 -0.206 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.295 1.015 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.723 -0.850 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.152 0.332 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0254 mds.2=-0.0017
-ATOM 1 X RES 0 0.350 -1.138 0.000 0.14 0.14
-ATOM 2 X RES 1 0.762 0.876 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.040 -0.033 0.000 0.14 0.14
-ATOM 4 X RES 3 1.082 -0.218 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.289 1.017 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.722 -0.842 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.141 0.337 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0311 mds.2=-0.0001
-ATOM 1 X RES 0 0.348 -1.137 0.000 0.14 0.14
-ATOM 2 X RES 1 0.773 0.863 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.033 -0.034 0.000 0.14 0.14
-ATOM 4 X RES 3 1.069 -0.221 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.296 1.033 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.728 -0.838 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.134 0.334 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0448 mds.2=0.0006
-ATOM 1 X RES 0 0.349 -1.130 0.000 0.14 0.14
-ATOM 2 X RES 1 0.786 0.848 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.018 -0.026 0.000 0.14 0.14
-ATOM 4 X RES 3 1.055 -0.219 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.306 1.052 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.740 -0.847 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.126 0.321 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0499 mds.2=0.0020
-ATOM 1 X RES 0 0.348 -1.114 0.000 0.14 0.14
-ATOM 2 X RES 1 0.803 0.839 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.010 -0.015 0.000 0.14 0.14
-ATOM 4 X RES 3 1.036 -0.230 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.313 1.076 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.753 -0.853 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.111 0.297 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0543 mds.2=0.0037
-ATOM 1 X RES 0 0.346 -1.099 0.000 0.14 0.14
-ATOM 2 X RES 1 0.807 0.831 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.022 -0.000 0.000 0.14 0.14
-ATOM 4 X RES 3 1.035 -0.245 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.307 1.101 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.765 -0.851 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.094 0.263 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0486 mds.2=0.0054
-ATOM 1 X RES 0 0.340 -1.088 0.000 0.14 0.14
-ATOM 2 X RES 1 0.800 0.820 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.045 0.014 0.000 0.14 0.14
-ATOM 4 X RES 3 1.044 -0.258 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.291 1.124 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.772 -0.842 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.076 0.230 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0459 mds.2=0.0051
-ATOM 1 X RES 0 0.324 -1.076 0.000 0.14 0.14
-ATOM 2 X RES 1 0.794 0.807 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.056 0.023 0.000 0.14 0.14
-ATOM 4 X RES 3 1.057 -0.265 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.273 1.140 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.774 -0.833 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.072 0.204 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0715 mds.2=-0.0001
-ATOM 1 X RES 0 0.302 -1.065 0.000 0.14 0.14
-ATOM 2 X RES 1 0.791 0.796 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.032 0.033 0.000 0.14 0.14
-ATOM 4 X RES 3 1.075 -0.274 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.258 1.147 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.771 -0.829 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.107 0.191 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0764 mds.2=-0.0063
-ATOM 1 X RES 0 0.282 -1.051 0.000 0.14 0.14
-ATOM 2 X RES 1 0.789 0.786 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.006 0.037 0.000 0.14 0.14
-ATOM 4 X RES 3 1.105 -0.276 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.245 1.145 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.774 -0.830 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.150 0.188 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0603 mds.2=-0.0119
-ATOM 1 X RES 0 0.269 -1.042 0.000 0.14 0.14
-ATOM 2 X RES 1 0.786 0.780 0.000 0.14 0.14
-ATOM 3 X RES 2 0.013 0.029 0.000 0.14 0.14
-ATOM 4 X RES 3 1.122 -0.278 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.236 1.140 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.772 -0.834 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.182 0.205 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0378 mds.2=-0.0153
-ATOM 1 X RES 0 0.282 -1.040 0.000 0.14 0.14
-ATOM 2 X RES 1 0.795 0.780 0.000 0.14 0.14
-ATOM 3 X RES 2 0.013 0.022 0.000 0.14 0.14
-ATOM 4 X RES 3 1.131 -0.283 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.242 1.132 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.765 -0.842 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.214 0.232 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0214 mds.2=-0.0124
-ATOM 1 X RES 0 0.310 -1.045 0.000 0.14 0.14
-ATOM 2 X RES 1 0.811 0.797 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.003 0.019 0.000 0.14 0.14
-ATOM 4 X RES 3 1.135 -0.296 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.256 1.117 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.762 -0.850 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.236 0.258 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0063 mds.2=-0.0091
-ATOM 1 X RES 0 0.338 -1.045 0.000 0.14 0.14
-ATOM 2 X RES 1 0.827 0.812 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.017 0.015 0.000 0.14 0.14
-ATOM 4 X RES 3 1.134 -0.303 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.275 1.102 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.759 -0.858 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.249 0.277 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0095 mds.2=-0.0016
-ATOM 1 X RES 0 0.359 -1.042 0.000 0.14 0.14
-ATOM 2 X RES 1 0.839 0.831 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.036 0.006 0.000 0.14 0.14
-ATOM 4 X RES 3 1.145 -0.304 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.302 1.079 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.757 -0.862 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.247 0.293 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0259 mds.2=0.0036
-ATOM 1 X RES 0 0.364 -1.045 0.000 0.14 0.14
-ATOM 2 X RES 1 0.840 0.847 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.042 -0.007 0.000 0.14 0.14
-ATOM 4 X RES 3 1.166 -0.285 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.331 1.047 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.761 -0.865 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.236 0.307 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0234 mds.2=0.0061
-ATOM 1 X RES 0 0.357 -1.055 0.000 0.14 0.14
-ATOM 2 X RES 1 0.838 0.857 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.034 -0.016 0.000 0.14 0.14
-ATOM 4 X RES 3 1.182 -0.257 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.359 1.016 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.771 -0.854 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.213 0.309 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0012 mds.2=0.0060
-ATOM 1 X RES 0 0.353 -1.075 0.000 0.14 0.14
-ATOM 2 X RES 1 0.832 0.857 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.020 -0.029 0.000 0.14 0.14
-ATOM 4 X RES 3 1.183 -0.223 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.384 0.999 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.786 -0.831 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.178 0.303 0.000 0.14 0.14
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7551 c1.moment-3=1.3322 mds.1=0.0873 mds.2=0.0013
+ATOM 1 X RES 0 7.395 -2.700 0.000 1.00 1.00
+ATOM 2 X RES 1 7.831 -0.700 0.000 1.00 1.00
+ATOM 3 X RES 2 7.102 -1.599 0.000 1.00 1.00
+ATOM 4 X RES 3 8.222 -1.712 0.000 1.00 1.00
+ATOM 5 X RES 4 6.764 -0.489 0.000 1.00 1.00
+ATOM 6 X RES 5 6.388 -2.492 0.000 1.00 1.00
+ATOM 7 X RES 6 5.997 -1.321 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7434 c1.moment-3=1.3003 mds.1=0.0535 mds.2=0.0044
+ATOM 1 X RES 0 7.425 -2.697 0.000 1.00 1.00
+ATOM 2 X RES 1 7.847 -0.658 0.000 1.00 1.00
+ATOM 3 X RES 2 7.102 -1.585 0.000 1.00 1.00
+ATOM 4 X RES 3 8.206 -1.715 0.000 1.00 1.00
+ATOM 5 X RES 4 6.781 -0.470 0.000 1.00 1.00
+ATOM 6 X RES 5 6.365 -2.502 0.000 1.00 1.00
+ATOM 7 X RES 6 6.003 -1.309 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7333 c1.moment-3=1.2632 mds.1=0.0150 mds.2=0.0044
+ATOM 1 X RES 0 7.468 -2.685 0.000 1.00 1.00
+ATOM 2 X RES 1 7.864 -0.624 0.000 1.00 1.00
+ATOM 3 X RES 2 7.107 -1.563 0.000 1.00 1.00
+ATOM 4 X RES 3 8.175 -1.712 0.000 1.00 1.00
+ATOM 5 X RES 4 6.788 -0.457 0.000 1.00 1.00
+ATOM 6 X RES 5 6.339 -2.494 0.000 1.00 1.00
+ATOM 7 X RES 6 6.019 -1.305 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7283 c1.moment-3=1.2349 mds.1=-0.0136 mds.2=0.0019
+ATOM 1 X RES 0 7.504 -2.668 0.000 1.00 1.00
+ATOM 2 X RES 1 7.877 -0.600 0.000 1.00 1.00
+ATOM 3 X RES 2 7.103 -1.539 0.000 1.00 1.00
+ATOM 4 X RES 3 8.135 -1.706 0.000 1.00 1.00
+ATOM 5 X RES 4 6.782 -0.444 0.000 1.00 1.00
+ATOM 6 X RES 5 6.332 -2.480 0.000 1.00 1.00
+ATOM 7 X RES 6 6.041 -1.314 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7268 c1.moment-3=1.2175 mds.1=-0.0308 mds.2=-0.0012
+ATOM 1 X RES 0 7.534 -2.652 0.000 1.00 1.00
+ATOM 2 X RES 1 7.889 -0.588 0.000 1.00 1.00
+ATOM 3 X RES 2 7.080 -1.523 0.000 1.00 1.00
+ATOM 4 X RES 3 8.105 -1.702 0.000 1.00 1.00
+ATOM 5 X RES 4 6.781 -0.446 0.000 1.00 1.00
+ATOM 6 X RES 5 6.340 -2.459 0.000 1.00 1.00
+ATOM 7 X RES 6 6.051 -1.323 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7262 c1.moment-3=1.2128 mds.1=-0.0355 mds.2=-0.0018
+ATOM 1 X RES 0 7.558 -2.634 0.000 1.00 1.00
+ATOM 2 X RES 1 7.900 -0.585 0.000 1.00 1.00
+ATOM 3 X RES 2 7.058 -1.517 0.000 1.00 1.00
+ATOM 4 X RES 3 8.104 -1.692 0.000 1.00 1.00
+ATOM 5 X RES 4 6.774 -0.448 0.000 1.00 1.00
+ATOM 6 X RES 5 6.355 -2.427 0.000 1.00 1.00
+ATOM 7 X RES 6 6.042 -1.333 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7327 c1.moment-3=1.2385 mds.1=-0.0090 mds.2=-0.0015
+ATOM 1 X RES 0 7.567 -2.616 0.000 1.00 1.00
+ATOM 2 X RES 1 7.902 -0.593 0.000 1.00 1.00
+ATOM 3 X RES 2 7.061 -1.522 0.000 1.00 1.00
+ATOM 4 X RES 3 8.120 -1.668 0.000 1.00 1.00
+ATOM 5 X RES 4 6.768 -0.446 0.000 1.00 1.00
+ATOM 6 X RES 5 6.367 -2.386 0.000 1.00 1.00
+ATOM 7 X RES 6 6.009 -1.337 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7371 c1.moment-3=1.2616 mds.1=0.0145 mds.2=0.0004
+ATOM 1 X RES 0 7.574 -2.586 0.000 1.00 1.00
+ATOM 2 X RES 1 7.895 -0.601 0.000 1.00 1.00
+ATOM 3 X RES 2 7.072 -1.533 0.000 1.00 1.00
+ATOM 4 X RES 3 8.148 -1.644 0.000 1.00 1.00
+ATOM 5 X RES 4 6.759 -0.444 0.000 1.00 1.00
+ATOM 6 X RES 5 6.387 -2.357 0.000 1.00 1.00
+ATOM 7 X RES 6 5.967 -1.332 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7366 c1.moment-3=1.2666 mds.1=0.0191 mds.2=0.0022
+ATOM 1 X RES 0 7.566 -2.543 0.000 1.00 1.00
+ATOM 2 X RES 1 7.878 -0.607 0.000 1.00 1.00
+ATOM 3 X RES 2 7.077 -1.529 0.000 1.00 1.00
+ATOM 4 X RES 3 8.183 -1.627 0.000 1.00 1.00
+ATOM 5 X RES 4 6.743 -0.454 0.000 1.00 1.00
+ATOM 6 X RES 5 6.410 -2.335 0.000 1.00 1.00
+ATOM 7 X RES 6 5.925 -1.313 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7394 c1.moment-3=1.2748 mds.1=0.0278 mds.2=0.0015
+ATOM 1 X RES 0 7.541 -2.499 0.000 1.00 1.00
+ATOM 2 X RES 1 7.844 -0.608 0.000 1.00 1.00
+ATOM 3 X RES 2 7.094 -1.499 0.000 1.00 1.00
+ATOM 4 X RES 3 8.230 -1.623 0.000 1.00 1.00
+ATOM 5 X RES 4 6.722 -0.464 0.000 1.00 1.00
+ATOM 6 X RES 5 6.423 -2.332 0.000 1.00 1.00
+ATOM 7 X RES 6 5.895 -1.291 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7365 c1.moment-3=1.2562 mds.1=0.0091 mds.2=-0.0004
+ATOM 1 X RES 0 7.503 -2.456 0.000 1.00 1.00
+ATOM 2 X RES 1 7.807 -0.606 0.000 1.00 1.00
+ATOM 3 X RES 2 7.118 -1.460 0.000 1.00 1.00
+ATOM 4 X RES 3 8.279 -1.622 0.000 1.00 1.00
+ATOM 5 X RES 4 6.697 -0.475 0.000 1.00 1.00
+ATOM 6 X RES 5 6.428 -2.333 0.000 1.00 1.00
+ATOM 7 X RES 6 5.882 -1.275 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7255 c1.moment-3=1.2126 mds.1=-0.0359 mds.2=-0.0012
+ATOM 1 X RES 0 7.481 -2.422 0.000 1.00 1.00
+ATOM 2 X RES 1 7.775 -0.608 0.000 1.00 1.00
+ATOM 3 X RES 2 7.135 -1.421 0.000 1.00 1.00
+ATOM 4 X RES 3 8.316 -1.627 0.000 1.00 1.00
+ATOM 5 X RES 4 6.667 -0.482 0.000 1.00 1.00
+ATOM 6 X RES 5 6.423 -2.328 0.000 1.00 1.00
+ATOM 7 X RES 6 5.878 -1.265 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7193 c1.moment-3=1.1955 mds.1=-0.0540 mds.2=0.0004
+ATOM 1 X RES 0 7.473 -2.404 0.000 1.00 1.00
+ATOM 2 X RES 1 7.759 -0.594 0.000 1.00 1.00
+ATOM 3 X RES 2 7.137 -1.404 0.000 1.00 1.00
+ATOM 4 X RES 3 8.334 -1.638 0.000 1.00 1.00
+ATOM 5 X RES 4 6.631 -0.473 0.000 1.00 1.00
+ATOM 6 X RES 5 6.404 -2.308 0.000 1.00 1.00
+ATOM 7 X RES 6 5.883 -1.268 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7286 c1.moment-3=1.2156 mds.1=-0.0322 mds.2=-0.0034
+ATOM 1 X RES 0 7.477 -2.400 0.000 1.00 1.00
+ATOM 2 X RES 1 7.770 -0.553 0.000 1.00 1.00
+ATOM 3 X RES 2 7.124 -1.410 0.000 1.00 1.00
+ATOM 4 X RES 3 8.351 -1.649 0.000 1.00 1.00
+ATOM 5 X RES 4 6.598 -0.448 0.000 1.00 1.00
+ATOM 6 X RES 5 6.378 -2.286 0.000 1.00 1.00
+ATOM 7 X RES 6 5.900 -1.288 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7429 c1.moment-3=1.2239 mds.1=-0.0205 mds.2=-0.0150
+ATOM 1 X RES 0 7.497 -2.411 0.000 1.00 1.00
+ATOM 2 X RES 1 7.774 -0.505 0.000 1.00 1.00
+ATOM 3 X RES 2 7.106 -1.429 0.000 1.00 1.00
+ATOM 4 X RES 3 8.367 -1.658 0.000 1.00 1.00
+ATOM 5 X RES 4 6.578 -0.423 0.000 1.00 1.00
+ATOM 6 X RES 5 6.356 -2.272 0.000 1.00 1.00
+ATOM 7 X RES 6 5.925 -1.301 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7542 c1.moment-3=1.2128 mds.1=-0.0282 mds.2=-0.0289
+ATOM 1 X RES 0 7.528 -2.441 0.000 1.00 1.00
+ATOM 2 X RES 1 7.762 -0.462 0.000 1.00 1.00
+ATOM 3 X RES 2 7.095 -1.437 0.000 1.00 1.00
+ATOM 4 X RES 3 8.383 -1.663 0.000 1.00 1.00
+ATOM 5 X RES 4 6.562 -0.397 0.000 1.00 1.00
+ATOM 6 X RES 5 6.345 -2.272 0.000 1.00 1.00
+ATOM 7 X RES 6 5.956 -1.311 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7544 c1.moment-3=1.1871 mds.1=-0.0530 mds.2=-0.0358
+ATOM 1 X RES 0 7.558 -2.468 0.000 1.00 1.00
+ATOM 2 X RES 1 7.742 -0.427 0.000 1.00 1.00
+ATOM 3 X RES 2 7.093 -1.439 0.000 1.00 1.00
+ATOM 4 X RES 3 8.399 -1.656 0.000 1.00 1.00
+ATOM 5 X RES 4 6.551 -0.365 0.000 1.00 1.00
+ATOM 6 X RES 5 6.342 -2.299 0.000 1.00 1.00
+ATOM 7 X RES 6 5.986 -1.309 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7438 c1.moment-3=1.1652 mds.1=-0.0769 mds.2=-0.0312
+ATOM 1 X RES 0 7.586 -2.485 0.000 1.00 1.00
+ATOM 2 X RES 1 7.716 -0.404 0.000 1.00 1.00
+ATOM 3 X RES 2 7.095 -1.429 0.000 1.00 1.00
+ATOM 4 X RES 3 8.408 -1.641 0.000 1.00 1.00
+ATOM 5 X RES 4 6.554 -0.335 0.000 1.00 1.00
+ATOM 6 X RES 5 6.348 -2.342 0.000 1.00 1.00
+ATOM 7 X RES 6 5.999 -1.287 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7355 c1.moment-3=1.1546 mds.1=-0.0893 mds.2=-0.0259
+ATOM 1 X RES 0 7.598 -2.492 0.000 1.00 1.00
+ATOM 2 X RES 1 7.688 -0.394 0.000 1.00 1.00
+ATOM 3 X RES 2 7.102 -1.416 0.000 1.00 1.00
+ATOM 4 X RES 3 8.414 -1.626 0.000 1.00 1.00
+ATOM 5 X RES 4 6.581 -0.308 0.000 1.00 1.00
+ATOM 6 X RES 5 6.355 -2.373 0.000 1.00 1.00
+ATOM 7 X RES 6 6.001 -1.261 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7393 c1.moment-3=1.1739 mds.1=-0.0697 mds.2=-0.0246
+ATOM 1 X RES 0 7.602 -2.490 0.000 1.00 1.00
+ATOM 2 X RES 1 7.662 -0.389 0.000 1.00 1.00
+ATOM 3 X RES 2 7.116 -1.413 0.000 1.00 1.00
+ATOM 4 X RES 3 8.412 -1.616 0.000 1.00 1.00
+ATOM 5 X RES 4 6.611 -0.294 0.000 1.00 1.00
+ATOM 6 X RES 5 6.373 -2.385 0.000 1.00 1.00
+ATOM 7 X RES 6 6.008 -1.239 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7448 c1.moment-3=1.2133 mds.1=-0.0301 mds.2=-0.0196
+ATOM 1 X RES 0 7.600 -2.483 0.000 1.00 1.00
+ATOM 2 X RES 1 7.655 -0.399 0.000 1.00 1.00
+ATOM 3 X RES 2 7.135 -1.409 0.000 1.00 1.00
+ATOM 4 X RES 3 8.395 -1.609 0.000 1.00 1.00
+ATOM 5 X RES 4 6.628 -0.295 0.000 1.00 1.00
+ATOM 6 X RES 5 6.396 -2.382 0.000 1.00 1.00
+ATOM 7 X RES 6 6.023 -1.226 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7430 c1.moment-3=1.2547 mds.1=0.0093 mds.2=-0.0072
+ATOM 1 X RES 0 7.602 -2.468 0.000 1.00 1.00
+ATOM 2 X RES 1 7.686 -0.420 0.000 1.00 1.00
+ATOM 3 X RES 2 7.160 -1.408 0.000 1.00 1.00
+ATOM 4 X RES 3 8.361 -1.603 0.000 1.00 1.00
+ATOM 5 X RES 4 6.622 -0.308 0.000 1.00 1.00
+ATOM 6 X RES 5 6.420 -2.361 0.000 1.00 1.00
+ATOM 7 X RES 6 6.044 -1.218 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7400 c1.moment-3=1.2742 mds.1=0.0274 mds.2=0.0009
+ATOM 1 X RES 0 7.610 -2.449 0.000 1.00 1.00
+ATOM 2 X RES 1 7.730 -0.446 0.000 1.00 1.00
+ATOM 3 X RES 2 7.180 -1.412 0.000 1.00 1.00
+ATOM 4 X RES 3 8.323 -1.595 0.000 1.00 1.00
+ATOM 5 X RES 4 6.611 -0.315 0.000 1.00 1.00
+ATOM 6 X RES 5 6.444 -2.329 0.000 1.00 1.00
+ATOM 7 X RES 6 6.073 -1.219 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7400 c1.moment-3=1.2770 mds.1=0.0301 mds.2=0.0016
+ATOM 1 X RES 0 7.618 -2.427 0.000 1.00 1.00
+ATOM 2 X RES 1 7.779 -0.475 0.000 1.00 1.00
+ATOM 3 X RES 2 7.185 -1.414 0.000 1.00 1.00
+ATOM 4 X RES 3 8.284 -1.582 0.000 1.00 1.00
+ATOM 5 X RES 4 6.616 -0.308 0.000 1.00 1.00
+ATOM 6 X RES 5 6.473 -2.288 0.000 1.00 1.00
+ATOM 7 X RES 6 6.097 -1.241 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7438 c1.moment-3=1.2723 mds.1=0.0265 mds.2=-0.0033
+ATOM 1 X RES 0 7.617 -2.414 0.000 1.00 1.00
+ATOM 2 X RES 1 7.822 -0.500 0.000 1.00 1.00
+ATOM 3 X RES 2 7.180 -1.405 0.000 1.00 1.00
+ATOM 4 X RES 3 8.254 -1.553 0.000 1.00 1.00
+ATOM 5 X RES 4 6.635 -0.293 0.000 1.00 1.00
+ATOM 6 X RES 5 6.504 -2.240 0.000 1.00 1.00
+ATOM 7 X RES 6 6.113 -1.278 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7501 c1.moment-3=1.2879 mds.1=0.0433 mds.2=-0.0053
+ATOM 1 X RES 0 7.617 -2.412 0.000 1.00 1.00
+ATOM 2 X RES 1 7.857 -0.514 0.000 1.00 1.00
+ATOM 3 X RES 2 7.172 -1.374 0.000 1.00 1.00
+ATOM 4 X RES 3 8.244 -1.504 0.000 1.00 1.00
+ATOM 5 X RES 4 6.668 -0.278 0.000 1.00 1.00
+ATOM 6 X RES 5 6.543 -2.219 0.000 1.00 1.00
+ATOM 7 X RES 6 6.103 -1.291 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7489 c1.moment-3=1.2967 mds.1=0.0514 mds.2=-0.0019
+ATOM 1 X RES 0 7.629 -2.413 0.000 1.00 1.00
+ATOM 2 X RES 1 7.874 -0.513 0.000 1.00 1.00
+ATOM 3 X RES 2 7.169 -1.316 0.000 1.00 1.00
+ATOM 4 X RES 3 8.244 -1.470 0.000 1.00 1.00
+ATOM 5 X RES 4 6.707 -0.265 0.000 1.00 1.00
+ATOM 6 X RES 5 6.584 -2.236 0.000 1.00 1.00
+ATOM 7 X RES 6 6.076 -1.274 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7365 c1.moment-3=1.2698 mds.1=0.0222 mds.2=0.0031
+ATOM 1 X RES 0 7.654 -2.414 0.000 1.00 1.00
+ATOM 2 X RES 1 7.883 -0.479 0.000 1.00 1.00
+ATOM 3 X RES 2 7.165 -1.273 0.000 1.00 1.00
+ATOM 4 X RES 3 8.263 -1.470 0.000 1.00 1.00
+ATOM 5 X RES 4 6.746 -0.263 0.000 1.00 1.00
+ATOM 6 X RES 5 6.605 -2.256 0.000 1.00 1.00
+ATOM 7 X RES 6 6.043 -1.247 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7245 c1.moment-3=1.2366 mds.1=-0.0129 mds.2=0.0061
+ATOM 1 X RES 0 7.689 -2.411 0.000 1.00 1.00
+ATOM 2 X RES 1 7.900 -0.433 0.000 1.00 1.00
+ATOM 3 X RES 2 7.155 -1.253 0.000 1.00 1.00
+ATOM 4 X RES 3 8.281 -1.486 0.000 1.00 1.00
+ATOM 5 X RES 4 6.780 -0.256 0.000 1.00 1.00
+ATOM 6 X RES 5 6.615 -2.268 0.000 1.00 1.00
+ATOM 7 X RES 6 6.023 -1.218 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7172 c1.moment-3=1.2186 mds.1=-0.0322 mds.2=0.0084
+ATOM 1 X RES 0 7.725 -2.407 0.000 1.00 1.00
+ATOM 2 X RES 1 7.915 -0.380 0.000 1.00 1.00
+ATOM 3 X RES 2 7.154 -1.250 0.000 1.00 1.00
+ATOM 4 X RES 3 8.304 -1.497 0.000 1.00 1.00
+ATOM 5 X RES 4 6.806 -0.243 0.000 1.00 1.00
+ATOM 6 X RES 5 6.623 -2.266 0.000 1.00 1.00
+ATOM 7 X RES 6 6.019 -1.188 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7168 c1.moment-3=1.2153 mds.1=-0.0355 mds.2=0.0080
+ATOM 1 X RES 0 7.755 -2.411 0.000 1.00 1.00
+ATOM 2 X RES 1 7.922 -0.338 0.000 1.00 1.00
+ATOM 3 X RES 2 7.163 -1.263 0.000 1.00 1.00
+ATOM 4 X RES 3 8.319 -1.493 0.000 1.00 1.00
+ATOM 5 X RES 4 6.818 -0.229 0.000 1.00 1.00
+ATOM 6 X RES 5 6.634 -2.255 0.000 1.00 1.00
+ATOM 7 X RES 6 6.021 -1.159 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7185 c1.moment-3=1.2168 mds.1=-0.0337 mds.2=0.0067
+ATOM 1 X RES 0 7.771 -2.421 0.000 1.00 1.00
+ATOM 2 X RES 1 7.917 -0.317 0.000 1.00 1.00
+ATOM 3 X RES 2 7.181 -1.278 0.000 1.00 1.00
+ATOM 4 X RES 3 8.330 -1.471 0.000 1.00 1.00
+ATOM 5 X RES 4 6.828 -0.212 0.000 1.00 1.00
+ATOM 6 X RES 5 6.640 -2.232 0.000 1.00 1.00
+ATOM 7 X RES 6 6.030 -1.134 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7211 c1.moment-3=1.2191 mds.1=-0.0308 mds.2=0.0047
+ATOM 1 X RES 0 7.778 -2.427 0.000 1.00 1.00
+ATOM 2 X RES 1 7.915 -0.301 0.000 1.00 1.00
+ATOM 3 X RES 2 7.209 -1.287 0.000 1.00 1.00
+ATOM 4 X RES 3 8.330 -1.438 0.000 1.00 1.00
+ATOM 5 X RES 4 6.834 -0.200 0.000 1.00 1.00
+ATOM 6 X RES 5 6.648 -2.209 0.000 1.00 1.00
+ATOM 7 X RES 6 6.050 -1.105 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7255 c1.moment-3=1.2235 mds.1=-0.0253 mds.2=0.0016
+ATOM 1 X RES 0 7.776 -2.421 0.000 1.00 1.00
+ATOM 2 X RES 1 7.923 -0.294 0.000 1.00 1.00
+ATOM 3 X RES 2 7.239 -1.280 0.000 1.00 1.00
+ATOM 4 X RES 3 8.313 -1.400 0.000 1.00 1.00
+ATOM 5 X RES 4 6.838 -0.191 0.000 1.00 1.00
+ATOM 6 X RES 5 6.656 -2.191 0.000 1.00 1.00
+ATOM 7 X RES 6 6.082 -1.074 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7323 c1.moment-3=1.2343 mds.1=-0.0132 mds.2=-0.0021
+ATOM 1 X RES 0 7.767 -2.405 0.000 1.00 1.00
+ATOM 2 X RES 1 7.929 -0.300 0.000 1.00 1.00
+ATOM 3 X RES 2 7.258 -1.258 0.000 1.00 1.00
+ATOM 4 X RES 3 8.293 -1.358 0.000 1.00 1.00
+ATOM 5 X RES 4 6.837 -0.190 0.000 1.00 1.00
+ATOM 6 X RES 5 6.666 -2.179 0.000 1.00 1.00
+ATOM 7 X RES 6 6.118 -1.055 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7377 c1.moment-3=1.2506 mds.1=0.0040 mds.2=-0.0031
+ATOM 1 X RES 0 7.762 -2.375 0.000 1.00 1.00
+ATOM 2 X RES 1 7.939 -0.310 0.000 1.00 1.00
+ATOM 3 X RES 2 7.254 -1.223 0.000 1.00 1.00
+ATOM 4 X RES 3 8.298 -1.323 0.000 1.00 1.00
+ATOM 5 X RES 4 6.833 -0.192 0.000 1.00 1.00
+ATOM 6 X RES 5 6.667 -2.163 0.000 1.00 1.00
+ATOM 7 X RES 6 6.152 -1.049 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7354 c1.moment-3=1.2582 mds.1=0.0107 mds.2=0.0011
+ATOM 1 X RES 0 7.757 -2.332 0.000 1.00 1.00
+ATOM 2 X RES 1 7.939 -0.308 0.000 1.00 1.00
+ATOM 3 X RES 2 7.234 -1.190 0.000 1.00 1.00
+ATOM 4 X RES 3 8.332 -1.306 0.000 1.00 1.00
+ATOM 5 X RES 4 6.827 -0.199 0.000 1.00 1.00
+ATOM 6 X RES 5 6.662 -2.144 0.000 1.00 1.00
+ATOM 7 X RES 6 6.177 -1.059 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7357 c1.moment-3=1.2780 mds.1=0.0299 mds.2=0.0060
+ATOM 1 X RES 0 7.746 -2.278 0.000 1.00 1.00
+ATOM 2 X RES 1 7.941 -0.297 0.000 1.00 1.00
+ATOM 3 X RES 2 7.231 -1.173 0.000 1.00 1.00
+ATOM 4 X RES 3 8.366 -1.304 0.000 1.00 1.00
+ATOM 5 X RES 4 6.825 -0.190 0.000 1.00 1.00
+ATOM 6 X RES 5 6.655 -2.123 0.000 1.00 1.00
+ATOM 7 X RES 6 6.177 -1.073 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7410 c1.moment-3=1.3015 mds.1=0.0540 mds.2=0.0070
+ATOM 1 X RES 0 7.742 -2.223 0.000 1.00 1.00
+ATOM 2 X RES 1 7.947 -0.284 0.000 1.00 1.00
+ATOM 3 X RES 2 7.247 -1.160 0.000 1.00 1.00
+ATOM 4 X RES 3 8.395 -1.318 0.000 1.00 1.00
+ATOM 5 X RES 4 6.821 -0.165 0.000 1.00 1.00
+ATOM 6 X RES 5 6.644 -2.106 0.000 1.00 1.00
+ATOM 7 X RES 6 6.163 -1.087 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7468 c1.moment-3=1.3114 mds.1=0.0650 mds.2=0.0039
+ATOM 1 X RES 0 7.737 -2.169 0.000 1.00 1.00
+ATOM 2 X RES 1 7.948 -0.269 0.000 1.00 1.00
+ATOM 3 X RES 2 7.279 -1.156 0.000 1.00 1.00
+ATOM 4 X RES 3 8.425 -1.333 0.000 1.00 1.00
+ATOM 5 X RES 4 6.797 -0.138 0.000 1.00 1.00
+ATOM 6 X RES 5 6.618 -2.086 0.000 1.00 1.00
+ATOM 7 X RES 6 6.141 -1.097 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7421 c1.moment-3=1.2882 mds.1=0.0415 mds.2=0.0025
+ATOM 1 X RES 0 7.733 -2.125 0.000 1.00 1.00
+ATOM 2 X RES 1 7.949 -0.253 0.000 1.00 1.00
+ATOM 3 X RES 2 7.306 -1.156 0.000 1.00 1.00
+ATOM 4 X RES 3 8.455 -1.339 0.000 1.00 1.00
+ATOM 5 X RES 4 6.775 -0.132 0.000 1.00 1.00
+ATOM 6 X RES 5 6.593 -2.066 0.000 1.00 1.00
+ATOM 7 X RES 6 6.117 -1.094 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7325 c1.moment-3=1.2555 mds.1=0.0074 mds.2=0.0033
+ATOM 1 X RES 0 7.726 -2.101 0.000 1.00 1.00
+ATOM 2 X RES 1 7.966 -0.237 0.000 1.00 1.00
+ATOM 3 X RES 2 7.316 -1.141 0.000 1.00 1.00
+ATOM 4 X RES 3 8.489 -1.330 0.000 1.00 1.00
+ATOM 5 X RES 4 6.755 -0.131 0.000 1.00 1.00
+ATOM 6 X RES 5 6.577 -2.051 0.000 1.00 1.00
+ATOM 7 X RES 6 6.091 -1.082 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7232 c1.moment-3=1.2312 mds.1=-0.0185 mds.2=0.0059
+ATOM 1 X RES 0 7.720 -2.104 0.000 1.00 1.00
+ATOM 2 X RES 1 7.986 -0.232 0.000 1.00 1.00
+ATOM 3 X RES 2 7.311 -1.103 0.000 1.00 1.00
+ATOM 4 X RES 3 8.520 -1.311 0.000 1.00 1.00
+ATOM 5 X RES 4 6.732 -0.139 0.000 1.00 1.00
+ATOM 6 X RES 5 6.570 -2.039 0.000 1.00 1.00
+ATOM 7 X RES 6 6.074 -1.068 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7158 c1.moment-3=1.2096 mds.1=-0.0413 mds.2=0.0073
+ATOM 1 X RES 0 7.716 -2.111 0.000 1.00 1.00
+ATOM 2 X RES 1 8.003 -0.233 0.000 1.00 1.00
+ATOM 3 X RES 2 7.294 -1.069 0.000 1.00 1.00
+ATOM 4 X RES 3 8.543 -1.283 0.000 1.00 1.00
+ATOM 5 X RES 4 6.710 -0.150 0.000 1.00 1.00
+ATOM 6 X RES 5 6.574 -2.025 0.000 1.00 1.00
+ATOM 7 X RES 6 6.064 -1.048 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7123 c1.moment-3=1.1966 mds.1=-0.0548 mds.2=0.0074
+ATOM 1 X RES 0 7.720 -2.104 0.000 1.00 1.00
+ATOM 2 X RES 1 8.015 -0.243 0.000 1.00 1.00
+ATOM 3 X RES 2 7.281 -1.053 0.000 1.00 1.00
+ATOM 4 X RES 3 8.558 -1.251 0.000 1.00 1.00
+ATOM 5 X RES 4 6.687 -0.146 0.000 1.00 1.00
+ATOM 6 X RES 5 6.590 -2.008 0.000 1.00 1.00
+ATOM 7 X RES 6 6.047 -1.030 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7197 c1.moment-3=1.2114 mds.1=-0.0385 mds.2=0.0041
+ATOM 1 X RES 0 7.726 -2.086 0.000 1.00 1.00
+ATOM 2 X RES 1 8.019 -0.249 0.000 1.00 1.00
+ATOM 3 X RES 2 7.274 -1.061 0.000 1.00 1.00
+ATOM 4 X RES 3 8.553 -1.222 0.000 1.00 1.00
+ATOM 5 X RES 4 6.667 -0.135 0.000 1.00 1.00
+ATOM 6 X RES 5 6.615 -1.993 0.000 1.00 1.00
+ATOM 7 X RES 6 6.031 -1.013 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7243 c1.moment-3=1.2104 mds.1=-0.0383 mds.2=-0.0006
+ATOM 1 X RES 0 7.728 -2.070 0.000 1.00 1.00
+ATOM 2 X RES 1 8.011 -0.252 0.000 1.00 1.00
+ATOM 3 X RES 2 7.249 -1.086 0.000 1.00 1.00
+ATOM 4 X RES 3 8.538 -1.198 0.000 1.00 1.00
+ATOM 5 X RES 4 6.653 -0.125 0.000 1.00 1.00
+ATOM 6 X RES 5 6.639 -1.975 0.000 1.00 1.00
+ATOM 7 X RES 6 6.006 -1.009 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7192 c1.moment-3=1.1910 mds.1=-0.0584 mds.2=-0.0008
+ATOM 1 X RES 0 7.744 -2.055 0.000 1.00 1.00
+ATOM 2 X RES 1 7.996 -0.250 0.000 1.00 1.00
+ATOM 3 X RES 2 7.228 -1.101 0.000 1.00 1.00
+ATOM 4 X RES 3 8.514 -1.188 0.000 1.00 1.00
+ATOM 5 X RES 4 6.641 -0.120 0.000 1.00 1.00
+ATOM 6 X RES 5 6.642 -1.961 0.000 1.00 1.00
+ATOM 7 X RES 6 5.976 -1.021 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7162 c1.moment-3=1.1918 mds.1=-0.0584 mds.2=0.0023
+ATOM 1 X RES 0 7.760 -2.039 0.000 1.00 1.00
+ATOM 2 X RES 1 7.975 -0.245 0.000 1.00 1.00
+ATOM 3 X RES 2 7.219 -1.084 0.000 1.00 1.00
+ATOM 4 X RES 3 8.493 -1.198 0.000 1.00 1.00
+ATOM 5 X RES 4 6.628 -0.128 0.000 1.00 1.00
+ATOM 6 X RES 5 6.616 -1.954 0.000 1.00 1.00
+ATOM 7 X RES 6 5.958 -1.030 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7105 c1.moment-3=1.1965 mds.1=-0.0553 mds.2=0.0090
+ATOM 1 X RES 0 7.777 -2.025 0.000 1.00 1.00
+ATOM 2 X RES 1 7.949 -0.243 0.000 1.00 1.00
+ATOM 3 X RES 2 7.214 -1.053 0.000 1.00 1.00
+ATOM 4 X RES 3 8.475 -1.208 0.000 1.00 1.00
+ATOM 5 X RES 4 6.619 -0.140 0.000 1.00 1.00
+ATOM 6 X RES 5 6.577 -1.951 0.000 1.00 1.00
+ATOM 7 X RES 6 5.952 -1.035 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6995 c1.moment-3=1.1768 mds.1=-0.0772 mds.2=0.0146
+ATOM 1 X RES 0 7.788 -2.016 0.000 1.00 1.00
+ATOM 2 X RES 1 7.916 -0.240 0.000 1.00 1.00
+ATOM 3 X RES 2 7.214 -1.028 0.000 1.00 1.00
+ATOM 4 X RES 3 8.467 -1.209 0.000 1.00 1.00
+ATOM 5 X RES 4 6.617 -0.149 0.000 1.00 1.00
+ATOM 6 X RES 5 6.544 -1.955 0.000 1.00 1.00
+ATOM 7 X RES 6 5.941 -1.033 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6988 c1.moment-3=1.1785 mds.1=-0.0757 mds.2=0.0157
+ATOM 1 X RES 0 7.793 -2.020 0.000 1.00 1.00
+ATOM 2 X RES 1 7.889 -0.225 0.000 1.00 1.00
+ATOM 3 X RES 2 7.198 -1.037 0.000 1.00 1.00
+ATOM 4 X RES 3 8.469 -1.202 0.000 1.00 1.00
+ATOM 5 X RES 4 6.606 -0.146 0.000 1.00 1.00
+ATOM 6 X RES 5 6.519 -1.963 0.000 1.00 1.00
+ATOM 7 X RES 6 5.931 -1.028 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7030 c1.moment-3=1.1891 mds.1=-0.0644 mds.2=0.0144
+ATOM 1 X RES 0 7.790 -2.030 0.000 1.00 1.00
+ATOM 2 X RES 1 7.863 -0.204 0.000 1.00 1.00
+ATOM 3 X RES 2 7.182 -1.074 0.000 1.00 1.00
+ATOM 4 X RES 3 8.475 -1.184 0.000 1.00 1.00
+ATOM 5 X RES 4 6.595 -0.133 0.000 1.00 1.00
+ATOM 6 X RES 5 6.504 -1.967 0.000 1.00 1.00
+ATOM 7 X RES 6 5.926 -1.018 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6988 c1.moment-3=1.1724 mds.1=-0.0816 mds.2=0.0141
+ATOM 1 X RES 0 7.777 -2.034 0.000 1.00 1.00
+ATOM 2 X RES 1 7.833 -0.189 0.000 1.00 1.00
+ATOM 3 X RES 2 7.167 -1.116 0.000 1.00 1.00
+ATOM 4 X RES 3 8.481 -1.158 0.000 1.00 1.00
+ATOM 5 X RES 4 6.593 -0.108 0.000 1.00 1.00
+ATOM 6 X RES 5 6.503 -1.971 0.000 1.00 1.00
+ATOM 7 X RES 6 5.928 -1.008 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6922 c1.moment-3=1.1504 mds.1=-0.1045 mds.2=0.0148
+ATOM 1 X RES 0 7.765 -2.045 0.000 1.00 1.00
+ATOM 2 X RES 1 7.806 -0.180 0.000 1.00 1.00
+ATOM 3 X RES 2 7.163 -1.151 0.000 1.00 1.00
+ATOM 4 X RES 3 8.482 -1.133 0.000 1.00 1.00
+ATOM 5 X RES 4 6.611 -0.091 0.000 1.00 1.00
+ATOM 6 X RES 5 6.505 -1.994 0.000 1.00 1.00
+ATOM 7 X RES 6 5.935 -0.993 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7004 c1.moment-3=1.1667 mds.1=-0.0867 mds.2=0.0111
+ATOM 1 X RES 0 7.752 -2.062 0.000 1.00 1.00
+ATOM 2 X RES 1 7.775 -0.169 0.000 1.00 1.00
+ATOM 3 X RES 2 7.170 -1.165 0.000 1.00 1.00
+ATOM 4 X RES 3 8.475 -1.118 0.000 1.00 1.00
+ATOM 5 X RES 4 6.641 -0.087 0.000 1.00 1.00
+ATOM 6 X RES 5 6.506 -2.029 0.000 1.00 1.00
+ATOM 7 X RES 6 5.956 -0.977 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7228 c1.moment-3=1.2126 mds.1=-0.0365 mds.2=0.0014
+ATOM 1 X RES 0 7.749 -2.080 0.000 1.00 1.00
+ATOM 2 X RES 1 7.740 -0.162 0.000 1.00 1.00
+ATOM 3 X RES 2 7.169 -1.153 0.000 1.00 1.00
+ATOM 4 X RES 3 8.462 -1.117 0.000 1.00 1.00
+ATOM 5 X RES 4 6.671 -0.091 0.000 1.00 1.00
+ATOM 6 X RES 5 6.506 -2.066 0.000 1.00 1.00
+ATOM 7 X RES 6 5.981 -0.967 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7431 c1.moment-3=1.2567 mds.1=0.0113 mds.2=-0.0067
+ATOM 1 X RES 0 7.741 -2.104 0.000 1.00 1.00
+ATOM 2 X RES 1 7.720 -0.163 0.000 1.00 1.00
+ATOM 3 X RES 2 7.158 -1.132 0.000 1.00 1.00
+ATOM 4 X RES 3 8.429 -1.120 0.000 1.00 1.00
+ATOM 5 X RES 4 6.698 -0.098 0.000 1.00 1.00
+ATOM 6 X RES 5 6.516 -2.097 0.000 1.00 1.00
+ATOM 7 X RES 6 6.011 -0.965 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7479 c1.moment-3=1.2718 mds.1=0.0272 mds.2=-0.0074
+ATOM 1 X RES 0 7.731 -2.121 0.000 1.00 1.00
+ATOM 2 X RES 1 7.740 -0.169 0.000 1.00 1.00
+ATOM 3 X RES 2 7.142 -1.110 0.000 1.00 1.00
+ATOM 4 X RES 3 8.382 -1.122 0.000 1.00 1.00
+ATOM 5 X RES 4 6.706 -0.103 0.000 1.00 1.00
+ATOM 6 X RES 5 6.535 -2.122 0.000 1.00 1.00
+ATOM 7 X RES 6 6.045 -0.964 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7448 c1.moment-3=1.2840 mds.1=0.0381 mds.2=-0.0012
+ATOM 1 X RES 0 7.715 -2.126 0.000 1.00 1.00
+ATOM 2 X RES 1 7.793 -0.175 0.000 1.00 1.00
+ATOM 3 X RES 2 7.134 -1.096 0.000 1.00 1.00
+ATOM 4 X RES 3 8.328 -1.123 0.000 1.00 1.00
+ATOM 5 X RES 4 6.696 -0.097 0.000 1.00 1.00
+ATOM 6 X RES 5 6.564 -2.131 0.000 1.00 1.00
+ATOM 7 X RES 6 6.076 -0.969 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7459 c1.moment-3=1.3010 mds.1=0.0548 mds.2=0.0021
+ATOM 1 X RES 0 7.702 -2.123 0.000 1.00 1.00
+ATOM 2 X RES 1 7.828 -0.178 0.000 1.00 1.00
+ATOM 3 X RES 2 7.143 -1.092 0.000 1.00 1.00
+ATOM 4 X RES 3 8.269 -1.125 0.000 1.00 1.00
+ATOM 5 X RES 4 6.698 -0.075 0.000 1.00 1.00
+ATOM 6 X RES 5 6.603 -2.128 0.000 1.00 1.00
+ATOM 7 X RES 6 6.093 -0.991 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7447 c1.moment-3=1.2933 mds.1=0.0470 mds.2=0.0012
+ATOM 1 X RES 0 7.691 -2.120 0.000 1.00 1.00
+ATOM 2 X RES 1 7.839 -0.165 0.000 1.00 1.00
+ATOM 3 X RES 2 7.167 -1.100 0.000 1.00 1.00
+ATOM 4 X RES 3 8.218 -1.149 0.000 1.00 1.00
+ATOM 5 X RES 4 6.707 -0.048 0.000 1.00 1.00
+ATOM 6 X RES 5 6.630 -2.114 0.000 1.00 1.00
+ATOM 7 X RES 6 6.101 -1.022 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7414 c1.moment-3=1.2690 mds.1=0.0227 mds.2=-0.0019
+ATOM 1 X RES 0 7.677 -2.124 0.000 1.00 1.00
+ATOM 2 X RES 1 7.848 -0.135 0.000 1.00 1.00
+ATOM 3 X RES 2 7.179 -1.112 0.000 1.00 1.00
+ATOM 4 X RES 3 8.195 -1.190 0.000 1.00 1.00
+ATOM 5 X RES 4 6.715 -0.033 0.000 1.00 1.00
+ATOM 6 X RES 5 6.638 -2.088 0.000 1.00 1.00
+ATOM 7 X RES 6 6.098 -1.047 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7392 c1.moment-3=1.2597 mds.1=0.0132 mds.2=-0.0022
+ATOM 1 X RES 0 7.674 -2.145 0.000 1.00 1.00
+ATOM 2 X RES 1 7.854 -0.097 0.000 1.00 1.00
+ATOM 3 X RES 2 7.166 -1.111 0.000 1.00 1.00
+ATOM 4 X RES 3 8.212 -1.216 0.000 1.00 1.00
+ATOM 5 X RES 4 6.726 -0.029 0.000 1.00 1.00
+ATOM 6 X RES 5 6.613 -2.063 0.000 1.00 1.00
+ATOM 7 X RES 6 6.095 -1.071 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7343 c1.moment-3=1.2515 mds.1=0.0040 mds.2=0.0004
+ATOM 1 X RES 0 7.682 -2.177 0.000 1.00 1.00
+ATOM 2 X RES 1 7.853 -0.064 0.000 1.00 1.00
+ATOM 3 X RES 2 7.149 -1.100 0.000 1.00 1.00
+ATOM 4 X RES 3 8.248 -1.230 0.000 1.00 1.00
+ATOM 5 X RES 4 6.738 -0.041 0.000 1.00 1.00
+ATOM 6 X RES 5 6.568 -2.038 0.000 1.00 1.00
+ATOM 7 X RES 6 6.091 -1.080 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7317 c1.moment-3=1.2434 mds.1=-0.0045 mds.2=0.0008
+ATOM 1 X RES 0 7.686 -2.194 0.000 1.00 1.00
+ATOM 2 X RES 1 7.841 -0.039 0.000 1.00 1.00
+ATOM 3 X RES 2 7.146 -1.072 0.000 1.00 1.00
+ATOM 4 X RES 3 8.284 -1.229 0.000 1.00 1.00
+ATOM 5 X RES 4 6.747 -0.063 0.000 1.00 1.00
+ATOM 6 X RES 5 6.529 -2.023 0.000 1.00 1.00
+ATOM 7 X RES 6 6.073 -1.068 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7293 c1.moment-3=1.2337 mds.1=-0.0145 mds.2=0.0006
+ATOM 1 X RES 0 7.684 -2.198 0.000 1.00 1.00
+ATOM 2 X RES 1 7.831 -0.034 0.000 1.00 1.00
+ATOM 3 X RES 2 7.156 -1.051 0.000 1.00 1.00
+ATOM 4 X RES 3 8.317 -1.226 0.000 1.00 1.00
+ATOM 5 X RES 4 6.738 -0.080 0.000 1.00 1.00
+ATOM 6 X RES 5 6.501 -2.023 0.000 1.00 1.00
+ATOM 7 X RES 6 6.045 -1.041 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7282 c1.moment-3=1.2370 mds.1=-0.0116 mds.2=0.0025
+ATOM 1 X RES 0 7.666 -2.196 0.000 1.00 1.00
+ATOM 2 X RES 1 7.831 -0.044 0.000 1.00 1.00
+ATOM 3 X RES 2 7.180 -1.051 0.000 1.00 1.00
+ATOM 4 X RES 3 8.333 -1.215 0.000 1.00 1.00
+ATOM 5 X RES 4 6.721 -0.091 0.000 1.00 1.00
+ATOM 6 X RES 5 6.479 -2.032 0.000 1.00 1.00
+ATOM 7 X RES 6 6.019 -1.001 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7286 c1.moment-3=1.2457 mds.1=-0.0031 mds.2=0.0044
+ATOM 1 X RES 0 7.638 -2.187 0.000 1.00 1.00
+ATOM 2 X RES 1 7.821 -0.058 0.000 1.00 1.00
+ATOM 3 X RES 2 7.210 -1.068 0.000 1.00 1.00
+ATOM 4 X RES 3 8.335 -1.191 0.000 1.00 1.00
+ATOM 5 X RES 4 6.708 -0.095 0.000 1.00 1.00
+ATOM 6 X RES 5 6.454 -2.035 0.000 1.00 1.00
+ATOM 7 X RES 6 6.006 -0.961 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7216 c1.moment-3=1.2355 mds.1=-0.0148 mds.2=0.0086
+ATOM 1 X RES 0 7.605 -2.160 0.000 1.00 1.00
+ATOM 2 X RES 1 7.815 -0.077 0.000 1.00 1.00
+ATOM 3 X RES 2 7.234 -1.091 0.000 1.00 1.00
+ATOM 4 X RES 3 8.335 -1.167 0.000 1.00 1.00
+ATOM 5 X RES 4 6.690 -0.087 0.000 1.00 1.00
+ATOM 6 X RES 5 6.437 -2.039 0.000 1.00 1.00
+ATOM 7 X RES 6 5.998 -0.927 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7149 c1.moment-3=1.2196 mds.1=-0.0318 mds.2=0.0109
+ATOM 1 X RES 0 7.569 -2.121 0.000 1.00 1.00
+ATOM 2 X RES 1 7.814 -0.107 0.000 1.00 1.00
+ATOM 3 X RES 2 7.243 -1.102 0.000 1.00 1.00
+ATOM 4 X RES 3 8.338 -1.150 0.000 1.00 1.00
+ATOM 5 X RES 4 6.677 -0.080 0.000 1.00 1.00
+ATOM 6 X RES 5 6.436 -2.042 0.000 1.00 1.00
+ATOM 7 X RES 6 5.990 -0.910 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7218 c1.moment-3=1.2336 mds.1=-0.0166 mds.2=0.0078
+ATOM 1 X RES 0 7.545 -2.087 0.000 1.00 1.00
+ATOM 2 X RES 1 7.809 -0.145 0.000 1.00 1.00
+ATOM 3 X RES 2 7.229 -1.096 0.000 1.00 1.00
+ATOM 4 X RES 3 8.346 -1.138 0.000 1.00 1.00
+ATOM 5 X RES 4 6.673 -0.067 0.000 1.00 1.00
+ATOM 6 X RES 5 6.441 -2.037 0.000 1.00 1.00
+ATOM 7 X RES 6 5.988 -0.899 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7342 c1.moment-3=1.2633 mds.1=0.0154 mds.2=0.0036
+ATOM 1 X RES 0 7.531 -2.074 0.000 1.00 1.00
+ATOM 2 X RES 1 7.801 -0.177 0.000 1.00 1.00
+ATOM 3 X RES 2 7.200 -1.070 0.000 1.00 1.00
+ATOM 4 X RES 3 8.345 -1.141 0.000 1.00 1.00
+ATOM 5 X RES 4 6.678 -0.051 0.000 1.00 1.00
+ATOM 6 X RES 5 6.439 -2.018 0.000 1.00 1.00
+ATOM 7 X RES 6 5.994 -0.898 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7437 c1.moment-3=1.2915 mds.1=0.0451 mds.2=0.0018
+ATOM 1 X RES 0 7.525 -2.081 0.000 1.00 1.00
+ATOM 2 X RES 1 7.805 -0.198 0.000 1.00 1.00
+ATOM 3 X RES 2 7.152 -1.035 0.000 1.00 1.00
+ATOM 4 X RES 3 8.334 -1.157 0.000 1.00 1.00
+ATOM 5 X RES 4 6.683 -0.029 0.000 1.00 1.00
+ATOM 6 X RES 5 6.441 -1.981 0.000 1.00 1.00
+ATOM 7 X RES 6 6.009 -0.907 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7411 c1.moment-3=1.2832 mds.1=0.0364 mds.2=0.0021
+ATOM 1 X RES 0 7.528 -2.087 0.000 1.00 1.00
+ATOM 2 X RES 1 7.817 -0.198 0.000 1.00 1.00
+ATOM 3 X RES 2 7.105 -1.018 0.000 1.00 1.00
+ATOM 4 X RES 3 8.319 -1.175 0.000 1.00 1.00
+ATOM 5 X RES 4 6.689 -0.006 0.000 1.00 1.00
+ATOM 6 X RES 5 6.436 -1.939 0.000 1.00 1.00
+ATOM 7 X RES 6 6.029 -0.918 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7335 c1.moment-3=1.2606 mds.1=0.0125 mds.2=0.0036
+ATOM 1 X RES 0 7.532 -2.082 0.000 1.00 1.00
+ATOM 2 X RES 1 7.837 -0.192 0.000 1.00 1.00
+ATOM 3 X RES 2 7.074 -1.019 0.000 1.00 1.00
+ATOM 4 X RES 3 8.309 -1.197 0.000 1.00 1.00
+ATOM 5 X RES 4 6.699 0.013 0.000 1.00 1.00
+ATOM 6 X RES 5 6.424 -1.904 0.000 1.00 1.00
+ATOM 7 X RES 6 6.043 -0.923 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7379 c1.moment-3=1.2806 mds.1=0.0330 mds.2=0.0045
+ATOM 1 X RES 0 7.529 -2.068 0.000 1.00 1.00
+ATOM 2 X RES 1 7.845 -0.191 0.000 1.00 1.00
+ATOM 3 X RES 2 7.079 -1.022 0.000 1.00 1.00
+ATOM 4 X RES 3 8.291 -1.218 0.000 1.00 1.00
+ATOM 5 X RES 4 6.707 0.033 0.000 1.00 1.00
+ATOM 6 X RES 5 6.409 -1.886 0.000 1.00 1.00
+ATOM 7 X RES 6 6.027 -0.900 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7448 c1.moment-3=1.3072 mds.1=0.0605 mds.2=0.0048
+ATOM 1 X RES 0 7.521 -2.052 0.000 1.00 1.00
+ATOM 2 X RES 1 7.845 -0.192 0.000 1.00 1.00
+ATOM 3 X RES 2 7.111 -1.018 0.000 1.00 1.00
+ATOM 4 X RES 3 8.268 -1.225 0.000 1.00 1.00
+ATOM 5 X RES 4 6.710 0.045 0.000 1.00 1.00
+ATOM 6 X RES 5 6.398 -1.885 0.000 1.00 1.00
+ATOM 7 X RES 6 5.989 -0.859 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7406 c1.moment-3=1.2889 mds.1=0.0417 mds.2=0.0041
+ATOM 1 X RES 0 7.518 -2.041 0.000 1.00 1.00
+ATOM 2 X RES 1 7.850 -0.184 0.000 1.00 1.00
+ATOM 3 X RES 2 7.147 -1.017 0.000 1.00 1.00
+ATOM 4 X RES 3 8.248 -1.219 0.000 1.00 1.00
+ATOM 5 X RES 4 6.720 0.053 0.000 1.00 1.00
+ATOM 6 X RES 5 6.385 -1.885 0.000 1.00 1.00
+ATOM 7 X RES 6 5.955 -0.808 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7356 c1.moment-3=1.2590 mds.1=0.0115 mds.2=0.0011
+ATOM 1 X RES 0 7.506 -2.043 0.000 1.00 1.00
+ATOM 2 X RES 1 7.852 -0.173 0.000 1.00 1.00
+ATOM 3 X RES 2 7.164 -1.022 0.000 1.00 1.00
+ATOM 4 X RES 3 8.225 -1.208 0.000 1.00 1.00
+ATOM 5 X RES 4 6.746 0.059 0.000 1.00 1.00
+ATOM 6 X RES 5 6.380 -1.872 0.000 1.00 1.00
+ATOM 7 X RES 6 5.938 -0.752 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7421 c1.moment-3=1.2719 mds.1=0.0257 mds.2=-0.0018
+ATOM 1 X RES 0 7.489 -2.056 0.000 1.00 1.00
+ATOM 2 X RES 1 7.855 -0.151 0.000 1.00 1.00
+ATOM 3 X RES 2 7.146 -1.014 0.000 1.00 1.00
+ATOM 4 X RES 3 8.211 -1.184 0.000 1.00 1.00
+ATOM 5 X RES 4 6.772 0.057 0.000 1.00 1.00
+ATOM 6 X RES 5 6.381 -1.848 0.000 1.00 1.00
+ATOM 7 X RES 6 5.936 -0.697 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7483 c1.moment-3=1.2904 mds.1=0.0451 mds.2=-0.0029
+ATOM 1 X RES 0 7.467 -2.071 0.000 1.00 1.00
+ATOM 2 X RES 1 7.856 -0.119 0.000 1.00 1.00
+ATOM 3 X RES 2 7.103 -1.003 0.000 1.00 1.00
+ATOM 4 X RES 3 8.201 -1.166 0.000 1.00 1.00
+ATOM 5 X RES 4 6.792 0.060 0.000 1.00 1.00
+ATOM 6 X RES 5 6.377 -1.826 0.000 1.00 1.00
+ATOM 7 X RES 6 5.939 -0.653 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7469 c1.moment-3=1.2841 mds.1=0.0387 mds.2=-0.0032
+ATOM 1 X RES 0 7.451 -2.082 0.000 1.00 1.00
+ATOM 2 X RES 1 7.855 -0.087 0.000 1.00 1.00
+ATOM 3 X RES 2 7.072 -0.987 0.000 1.00 1.00
+ATOM 4 X RES 3 8.191 -1.160 0.000 1.00 1.00
+ATOM 5 X RES 4 6.805 0.060 0.000 1.00 1.00
+ATOM 6 X RES 5 6.376 -1.805 0.000 1.00 1.00
+ATOM 7 X RES 6 5.948 -0.622 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7420 c1.moment-3=1.2716 mds.1=0.0254 mds.2=-0.0017
+ATOM 1 X RES 0 7.444 -2.082 0.000 1.00 1.00
+ATOM 2 X RES 1 7.856 -0.068 0.000 1.00 1.00
+ATOM 3 X RES 2 7.054 -0.977 0.000 1.00 1.00
+ATOM 4 X RES 3 8.177 -1.162 0.000 1.00 1.00
+ATOM 5 X RES 4 6.805 0.073 0.000 1.00 1.00
+ATOM 6 X RES 5 6.372 -1.786 0.000 1.00 1.00
+ATOM 7 X RES 6 5.953 -0.607 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7418 c1.moment-3=1.2775 mds.1=0.0311 mds.2=-0.0001
+ATOM 1 X RES 0 7.436 -2.070 0.000 1.00 1.00
+ATOM 2 X RES 1 7.861 -0.070 0.000 1.00 1.00
+ATOM 3 X RES 2 7.054 -0.968 0.000 1.00 1.00
+ATOM 4 X RES 3 8.157 -1.154 0.000 1.00 1.00
+ATOM 5 X RES 4 6.792 0.100 0.000 1.00 1.00
+ATOM 6 X RES 5 6.359 -1.771 0.000 1.00 1.00
+ATOM 7 X RES 6 5.954 -0.599 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7448 c1.moment-3=1.2909 mds.1=0.0448 mds.2=0.0006
+ATOM 1 X RES 0 7.430 -2.050 0.000 1.00 1.00
+ATOM 2 X RES 1 7.867 -0.072 0.000 1.00 1.00
+ATOM 3 X RES 2 7.063 -0.946 0.000 1.00 1.00
+ATOM 4 X RES 3 8.135 -1.139 0.000 1.00 1.00
+ATOM 5 X RES 4 6.775 0.131 0.000 1.00 1.00
+ATOM 6 X RES 5 6.340 -1.767 0.000 1.00 1.00
+ATOM 7 X RES 6 5.955 -0.600 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7448 c1.moment-3=1.2962 mds.1=0.0499 mds.2=0.0020
+ATOM 1 X RES 0 7.421 -2.021 0.000 1.00 1.00
+ATOM 2 X RES 1 7.877 -0.068 0.000 1.00 1.00
+ATOM 3 X RES 2 7.063 -0.922 0.000 1.00 1.00
+ATOM 4 X RES 3 8.109 -1.137 0.000 1.00 1.00
+ATOM 5 X RES 4 6.761 0.168 0.000 1.00 1.00
+ATOM 6 X RES 5 6.321 -1.760 0.000 1.00 1.00
+ATOM 7 X RES 6 5.963 -0.610 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7443 c1.moment-3=1.3009 mds.1=0.0543 mds.2=0.0037
+ATOM 1 X RES 0 7.412 -1.992 0.000 1.00 1.00
+ATOM 2 X RES 1 7.874 -0.062 0.000 1.00 1.00
+ATOM 3 X RES 2 7.044 -0.893 0.000 1.00 1.00
+ATOM 4 X RES 3 8.101 -1.138 0.000 1.00 1.00
+ATOM 5 X RES 4 6.759 0.208 0.000 1.00 1.00
+ATOM 6 X RES 5 6.301 -1.744 0.000 1.00 1.00
+ATOM 7 X RES 6 5.973 -0.629 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7412 c1.moment-3=1.2959 mds.1=0.0486 mds.2=0.0054
+ATOM 1 X RES 0 7.399 -1.967 0.000 1.00 1.00
+ATOM 2 X RES 1 7.860 -0.059 0.000 1.00 1.00
+ATOM 3 X RES 2 7.015 -0.865 0.000 1.00 1.00
+ATOM 4 X RES 3 8.103 -1.137 0.000 1.00 1.00
+ATOM 5 X RES 4 6.768 0.245 0.000 1.00 1.00
+ATOM 6 X RES 5 6.288 -1.721 0.000 1.00 1.00
+ATOM 7 X RES 6 5.983 -0.649 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7407 c1.moment-3=1.2932 mds.1=0.0459 mds.2=0.0051
+ATOM 1 X RES 0 7.378 -1.938 0.000 1.00 1.00
+ATOM 2 X RES 1 7.847 -0.055 0.000 1.00 1.00
+ATOM 3 X RES 2 6.997 -0.840 0.000 1.00 1.00
+ATOM 4 X RES 3 8.110 -1.127 0.000 1.00 1.00
+ATOM 5 X RES 4 6.780 0.278 0.000 1.00 1.00
+ATOM 6 X RES 5 6.279 -1.695 0.000 1.00 1.00
+ATOM 7 X RES 6 5.981 -0.658 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7524 c1.moment-3=1.3166 mds.1=0.0715 mds.2=-0.0001
+ATOM 1 X RES 0 7.350 -1.916 0.000 1.00 1.00
+ATOM 2 X RES 1 7.840 -0.055 0.000 1.00 1.00
+ATOM 3 X RES 2 7.016 -0.818 0.000 1.00 1.00
+ATOM 4 X RES 3 8.123 -1.125 0.000 1.00 1.00
+ATOM 5 X RES 4 6.790 0.296 0.000 1.00 1.00
+ATOM 6 X RES 5 6.277 -1.681 0.000 1.00 1.00
+ATOM 7 X RES 6 5.942 -0.660 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7596 c1.moment-3=1.3196 mds.1=0.0764 mds.2=-0.0063
+ATOM 1 X RES 0 7.324 -1.893 0.000 1.00 1.00
+ATOM 2 X RES 1 7.832 -0.056 0.000 1.00 1.00
+ATOM 3 X RES 2 7.036 -0.805 0.000 1.00 1.00
+ATOM 4 X RES 3 8.147 -1.118 0.000 1.00 1.00
+ATOM 5 X RES 4 6.797 0.303 0.000 1.00 1.00
+ATOM 6 X RES 5 6.269 -1.672 0.000 1.00 1.00
+ATOM 7 X RES 6 5.893 -0.653 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7609 c1.moment-3=1.3027 mds.1=0.0603 mds.2=-0.0119
+ATOM 1 X RES 0 7.309 -1.872 0.000 1.00 1.00
+ATOM 2 X RES 1 7.825 -0.050 0.000 1.00 1.00
+ATOM 3 X RES 2 7.052 -0.802 0.000 1.00 1.00
+ATOM 4 X RES 3 8.161 -1.108 0.000 1.00 1.00
+ATOM 5 X RES 4 6.804 0.310 0.000 1.00 1.00
+ATOM 6 X RES 5 6.267 -1.664 0.000 1.00 1.00
+ATOM 7 X RES 6 5.857 -0.626 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7583 c1.moment-3=1.2800 mds.1=0.0378 mds.2=-0.0153
+ATOM 1 X RES 0 7.318 -1.857 0.000 1.00 1.00
+ATOM 2 X RES 1 7.830 -0.037 0.000 1.00 1.00
+ATOM 3 X RES 2 7.049 -0.794 0.000 1.00 1.00
+ATOM 4 X RES 3 8.167 -1.099 0.000 1.00 1.00
+ATOM 5 X RES 4 6.794 0.315 0.000 1.00 1.00
+ATOM 6 X RES 5 6.271 -1.658 0.000 1.00 1.00
+ATOM 7 X RES 6 5.821 -0.584 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7512 c1.moment-3=1.2649 mds.1=0.0214 mds.2=-0.0124
+ATOM 1 X RES 0 7.347 -1.849 0.000 1.00 1.00
+ATOM 2 X RES 1 7.848 -0.008 0.000 1.00 1.00
+ATOM 3 X RES 2 7.033 -0.785 0.000 1.00 1.00
+ATOM 4 X RES 3 8.172 -1.101 0.000 1.00 1.00
+ATOM 5 X RES 4 6.781 0.312 0.000 1.00 1.00
+ATOM 6 X RES 5 6.275 -1.655 0.000 1.00 1.00
+ATOM 7 X RES 6 5.800 -0.547 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7441 c1.moment-3=1.2513 mds.1=0.0063 mds.2=-0.0091
+ATOM 1 X RES 0 7.378 -1.839 0.000 1.00 1.00
+ATOM 2 X RES 1 7.866 0.017 0.000 1.00 1.00
+ATOM 3 X RES 2 7.023 -0.780 0.000 1.00 1.00
+ATOM 4 X RES 3 8.174 -1.098 0.000 1.00 1.00
+ATOM 5 X RES 4 6.765 0.307 0.000 1.00 1.00
+ATOM 6 X RES 5 6.281 -1.653 0.000 1.00 1.00
+ATOM 7 X RES 6 5.791 -0.518 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7327 c1.moment-3=1.2380 mds.1=-0.0095 mds.2=-0.0016
+ATOM 1 X RES 0 7.401 -1.828 0.000 1.00 1.00
+ATOM 2 X RES 1 7.881 0.045 0.000 1.00 1.00
+ATOM 3 X RES 2 7.006 -0.780 0.000 1.00 1.00
+ATOM 4 X RES 3 8.187 -1.090 0.000 1.00 1.00
+ATOM 5 X RES 4 6.739 0.293 0.000 1.00 1.00
+ATOM 6 X RES 5 6.285 -1.647 0.000 1.00 1.00
+ATOM 7 X RES 6 5.795 -0.493 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7234 c1.moment-3=1.2235 mds.1=-0.0259 mds.2=0.0036
+ATOM 1 X RES 0 7.406 -1.821 0.000 1.00 1.00
+ATOM 2 X RES 1 7.882 0.071 0.000 1.00 1.00
+ATOM 3 X RES 2 6.999 -0.783 0.000 1.00 1.00
+ATOM 4 X RES 3 8.207 -1.061 0.000 1.00 1.00
+ATOM 5 X RES 4 6.710 0.271 0.000 1.00 1.00
+ATOM 6 X RES 5 6.281 -1.641 0.000 1.00 1.00
+ATOM 7 X RES 6 5.805 -0.469 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7217 c1.moment-3=1.2265 mds.1=-0.0234 mds.2=0.0061
+ATOM 1 X RES 0 7.400 -1.820 0.000 1.00 1.00
+ATOM 2 X RES 1 7.880 0.092 0.000 1.00 1.00
+ATOM 3 X RES 2 7.008 -0.781 0.000 1.00 1.00
+ATOM 4 X RES 3 8.224 -1.022 0.000 1.00 1.00
+ATOM 5 X RES 4 6.683 0.251 0.000 1.00 1.00
+ATOM 6 X RES 5 6.272 -1.619 0.000 1.00 1.00
+ATOM 7 X RES 6 5.829 -0.456 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 5.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7282 c1.moment-3=1.2502 mds.1=0.0012 mds.2=0.0060
+ATOM 1 X RES 0 7.398 -1.826 0.000 1.00 1.00
+ATOM 2 X RES 1 7.877 0.105 0.000 1.00 1.00
+ATOM 3 X RES 2 7.026 -0.781 0.000 1.00 1.00
+ATOM 4 X RES 3 8.228 -0.974 0.000 1.00 1.00
+ATOM 5 X RES 4 6.661 0.247 0.000 1.00 1.00
+ATOM 6 X RES 5 6.259 -1.582 0.000 1.00 1.00
+ATOM 7 X RES 6 5.867 -0.449 0.000 1.00 1.00
END
diff --git a/regtest/dimred/rt-mds2/analysis.0.list_embed.reference b/regtest/dimred/rt-mds2/analysis.0.list_embed.reference
index 8cf06ed57..e9dc92e55 100644
--- a/regtest/dimred/rt-mds2/analysis.0.list_embed.reference
+++ b/regtest/dimred/rt-mds2/analysis.0.list_embed.reference
@@ -19,7 +19,7 @@
-0.0769 -0.0312 1.0000
-0.0893 -0.0259 1.0000
-0.0697 -0.0246 1.0000
- -0.0302 -0.0196 1.0000
+ -0.0301 -0.0196 1.0000
0.0093 -0.0072 1.0000
0.0274 0.0009 1.0000
0.0301 0.0016 1.0000
diff --git a/regtest/dimred/rt-mds2/embed.reference b/regtest/dimred/rt-mds2/embed.reference
index 896c32991..696658888 100644
--- a/regtest/dimred/rt-mds2/embed.reference
+++ b/regtest/dimred/rt-mds2/embed.reference
@@ -1,1300 +1,1300 @@
DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0594 mds.2=0.0053
-ATOM 1 X RES 0 0.349 -1.094 0.000 0.14 0.14
-ATOM 2 X RES 1 0.829 0.855 0.000 0.14 0.14
-ATOM 3 X RES 2 0.002 -0.048 0.000 0.14 0.14
-ATOM 4 X RES 3 1.173 -0.187 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.394 0.997 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.802 -0.808 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.157 0.285 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0683 mds.2=0.0034
-ATOM 1 X RES 0 0.343 -1.113 0.000 0.14 0.14
-ATOM 2 X RES 1 0.812 0.851 0.000 0.14 0.14
-ATOM 3 X RES 2 0.031 -0.064 0.000 0.14 0.14
-ATOM 4 X RES 3 1.156 -0.154 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.381 1.007 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.818 -0.785 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.143 0.258 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0705 mds.2=0.0006
-ATOM 1 X RES 0 0.325 -1.135 0.000 0.14 0.14
-ATOM 2 X RES 1 0.792 0.850 0.000 0.14 0.14
-ATOM 3 X RES 2 0.054 -0.068 0.000 0.14 0.14
-ATOM 4 X RES 3 1.144 -0.137 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.356 1.024 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.828 -0.768 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.132 0.234 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0729 mds.2=-0.0019
-ATOM 1 X RES 0 0.306 -1.145 0.000 0.14 0.14
-ATOM 2 X RES 1 0.766 0.873 0.000 0.14 0.14
-ATOM 3 X RES 2 0.057 -0.066 0.000 0.14 0.14
-ATOM 4 X RES 3 1.135 -0.146 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.322 1.028 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.827 -0.770 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.116 0.227 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0874 mds.2=-0.0069
-ATOM 1 X RES 0 0.289 -1.147 0.000 0.14 0.14
-ATOM 2 X RES 1 0.737 0.907 0.000 0.14 0.14
-ATOM 3 X RES 2 0.043 -0.053 0.000 0.14 0.14
-ATOM 4 X RES 3 1.132 -0.170 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.293 1.022 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.810 -0.796 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.098 0.238 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0961 mds.2=-0.0095
-ATOM 1 X RES 0 0.267 -1.139 0.000 0.14 0.14
-ATOM 2 X RES 1 0.734 0.931 0.000 0.14 0.14
-ATOM 3 X RES 2 0.025 -0.037 0.000 0.14 0.14
-ATOM 4 X RES 3 1.130 -0.202 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.291 1.022 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.794 -0.834 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.071 0.258 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0867 mds.2=-0.0062
-ATOM 1 X RES 0 0.267 -1.128 0.000 0.14 0.14
-ATOM 2 X RES 1 0.755 0.942 0.000 0.14 0.14
-ATOM 3 X RES 2 0.012 -0.028 0.000 0.14 0.14
-ATOM 4 X RES 3 1.114 -0.222 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.320 1.032 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.785 -0.866 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.042 0.270 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0719 mds.2=-0.0008
-ATOM 1 X RES 0 0.283 -1.113 0.000 0.14 0.14
-ATOM 2 X RES 1 0.778 0.943 0.000 0.14 0.14
-ATOM 3 X RES 2 0.009 -0.020 0.000 0.14 0.14
-ATOM 4 X RES 3 1.091 -0.233 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.343 1.052 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.785 -0.889 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.033 0.261 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0575 mds.2=0.0031
-ATOM 1 X RES 0 0.307 -1.095 0.000 0.14 0.14
-ATOM 2 X RES 1 0.800 0.940 0.000 0.14 0.14
-ATOM 3 X RES 2 0.016 -0.004 0.000 0.14 0.14
-ATOM 4 X RES 3 1.067 -0.244 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.351 1.076 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.787 -0.901 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.051 0.228 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0552 mds.2=0.0034
-ATOM 1 X RES 0 0.336 -1.075 0.000 0.14 0.14
-ATOM 2 X RES 1 0.820 0.922 0.000 0.14 0.14
-ATOM 3 X RES 2 0.021 0.018 0.000 0.14 0.14
-ATOM 4 X RES 3 1.044 -0.256 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.356 1.097 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.787 -0.902 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.078 0.196 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0682 mds.2=-0.0002
-ATOM 1 X RES 0 0.356 -1.053 0.000 0.14 0.14
-ATOM 2 X RES 1 0.830 0.890 0.000 0.14 0.14
-ATOM 3 X RES 2 0.009 0.041 0.000 0.14 0.14
-ATOM 4 X RES 3 1.034 -0.261 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.352 1.113 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.780 -0.897 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.097 0.166 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0781 mds.2=-0.0024
-ATOM 1 X RES 0 0.355 -1.042 0.000 0.14 0.14
-ATOM 2 X RES 1 0.832 0.848 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.008 0.067 0.000 0.14 0.14
-ATOM 4 X RES 3 1.038 -0.246 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.343 1.122 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.763 -0.884 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.109 0.135 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0785 mds.2=-0.0025
-ATOM 1 X RES 0 0.344 -1.043 0.000 0.14 0.14
-ATOM 2 X RES 1 0.825 0.811 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.029 0.087 0.000 0.14 0.14
-ATOM 4 X RES 3 1.056 -0.218 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.339 1.127 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.738 -0.873 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.119 0.109 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0763 mds.2=-0.0027
-ATOM 1 X RES 0 0.332 -1.041 0.000 0.14 0.14
-ATOM 2 X RES 1 0.810 0.796 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.041 0.091 0.000 0.14 0.14
-ATOM 4 X RES 3 1.082 -0.211 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.347 1.138 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.715 -0.877 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.120 0.105 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0755 mds.2=-0.0041
-ATOM 1 X RES 0 0.334 -1.037 0.000 0.14 0.14
-ATOM 2 X RES 1 0.778 0.804 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.039 0.080 0.000 0.14 0.14
-ATOM 4 X RES 3 1.109 -0.218 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.355 1.153 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.703 -0.893 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.123 0.110 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0792 mds.2=-0.0069
-ATOM 1 X RES 0 0.355 -1.033 0.000 0.14 0.14
-ATOM 2 X RES 1 0.742 0.821 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.025 0.056 0.000 0.14 0.14
-ATOM 4 X RES 3 1.135 -0.222 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.359 1.164 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.709 -0.907 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.139 0.120 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0778 mds.2=-0.0062
-ATOM 1 X RES 0 0.380 -1.027 0.000 0.14 0.14
-ATOM 2 X RES 1 0.714 0.842 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.018 0.024 0.000 0.14 0.14
-ATOM 4 X RES 3 1.163 -0.220 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.361 1.157 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.716 -0.913 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.162 0.138 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0727 mds.2=-0.0025
-ATOM 1 X RES 0 0.401 -1.023 0.000 0.14 0.14
-ATOM 2 X RES 1 0.698 0.857 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.021 0.001 0.000 0.14 0.14
-ATOM 4 X RES 3 1.182 -0.210 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.368 1.135 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.713 -0.914 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.179 0.153 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0726 mds.2=0.0014
-ATOM 1 X RES 0 0.421 -1.019 0.000 0.14 0.14
-ATOM 2 X RES 1 0.692 0.863 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.019 -0.014 0.000 0.14 0.14
-ATOM 4 X RES 3 1.184 -0.196 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.388 1.097 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.705 -0.908 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.185 0.177 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0756 mds.2=0.0030
-ATOM 1 X RES 0 0.446 -1.017 0.000 0.14 0.14
-ATOM 2 X RES 1 0.685 0.863 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.015 -0.025 0.000 0.14 0.14
-ATOM 4 X RES 3 1.179 -0.185 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.416 1.052 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.696 -0.895 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.182 0.207 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0821 mds.2=0.0017
-ATOM 1 X RES 0 0.457 -1.019 0.000 0.14 0.14
-ATOM 2 X RES 1 0.680 0.855 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.011 -0.026 0.000 0.14 0.14
-ATOM 4 X RES 3 1.179 -0.176 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.442 1.007 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.697 -0.876 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.167 0.235 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0816 mds.2=0.0001
-ATOM 1 X RES 0 0.458 -1.031 0.000 0.14 0.14
-ATOM 2 X RES 1 0.674 0.846 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.012 -0.024 0.000 0.14 0.14
-ATOM 4 X RES 3 1.180 -0.158 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.447 0.975 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.696 -0.857 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.156 0.249 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0774 mds.2=0.0008
-ATOM 1 X RES 0 0.456 -1.043 0.000 0.14 0.14
-ATOM 2 X RES 1 0.671 0.835 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.000 -0.026 0.000 0.14 0.14
-ATOM 4 X RES 3 1.166 -0.143 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.428 0.986 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.698 -0.839 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.167 0.230 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0766 mds.2=0.0008
-ATOM 1 X RES 0 0.452 -1.055 0.000 0.14 0.14
-ATOM 2 X RES 1 0.677 0.828 0.000 0.14 0.14
-ATOM 3 X RES 2 0.006 -0.027 0.000 0.14 0.14
-ATOM 4 X RES 3 1.151 -0.129 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.409 1.009 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.699 -0.822 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.178 0.197 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0838 mds.2=-0.0005
-ATOM 1 X RES 0 0.446 -1.054 0.000 0.14 0.14
-ATOM 2 X RES 1 0.680 0.828 0.000 0.14 0.14
-ATOM 3 X RES 2 0.012 -0.019 0.000 0.14 0.14
-ATOM 4 X RES 3 1.144 -0.134 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.397 1.033 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.703 -0.818 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.182 0.164 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0931 mds.2=-0.0016
-ATOM 1 X RES 0 0.438 -1.056 0.000 0.14 0.14
-ATOM 2 X RES 1 0.688 0.834 0.000 0.14 0.14
-ATOM 3 X RES 2 0.009 -0.007 0.000 0.14 0.14
-ATOM 4 X RES 3 1.142 -0.157 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.393 1.057 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.706 -0.822 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.178 0.151 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0936 mds.2=-0.0010
-ATOM 1 X RES 0 0.428 -1.045 0.000 0.14 0.14
-ATOM 2 X RES 1 0.699 0.841 0.000 0.14 0.14
-ATOM 3 X RES 2 0.001 0.007 0.000 0.14 0.14
-ATOM 4 X RES 3 1.148 -0.194 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.389 1.073 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.707 -0.840 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.180 0.158 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0923 mds.2=-0.0009
-ATOM 1 X RES 0 0.403 -1.025 0.000 0.14 0.14
-ATOM 2 X RES 1 0.715 0.853 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.004 0.012 0.000 0.14 0.14
-ATOM 4 X RES 3 1.155 -0.230 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.392 1.085 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.705 -0.866 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.171 0.170 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0906 mds.2=-0.0008
-ATOM 1 X RES 0 0.386 -1.012 0.000 0.14 0.14
-ATOM 2 X RES 1 0.732 0.863 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.022 0.014 0.000 0.14 0.14
-ATOM 4 X RES 3 1.156 -0.250 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.397 1.085 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.714 -0.879 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.142 0.179 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0706 mds.2=0.0025
-ATOM 1 X RES 0 0.373 -1.014 0.000 0.14 0.14
-ATOM 2 X RES 1 0.748 0.860 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.046 0.020 0.000 0.14 0.14
-ATOM 4 X RES 3 1.155 -0.251 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.403 1.078 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.723 -0.884 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.104 0.192 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0664 mds.2=0.0050
-ATOM 1 X RES 0 0.366 -1.022 0.000 0.14 0.14
-ATOM 2 X RES 1 0.759 0.848 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.053 0.026 0.000 0.14 0.14
-ATOM 4 X RES 3 1.139 -0.236 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.395 1.066 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.739 -0.888 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.078 0.207 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0901 mds.2=0.0019
-ATOM 1 X RES 0 0.361 -1.036 0.000 0.14 0.14
-ATOM 2 X RES 1 0.763 0.828 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.033 0.026 0.000 0.14 0.14
-ATOM 4 X RES 3 1.121 -0.214 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.380 1.056 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.754 -0.879 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.078 0.218 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.1059 mds.2=-0.0015
-ATOM 1 X RES 0 0.352 -1.047 0.000 0.14 0.14
-ATOM 2 X RES 1 0.756 0.807 0.000 0.14 0.14
-ATOM 3 X RES 2 0.006 0.013 0.000 0.14 0.14
-ATOM 4 X RES 3 1.104 -0.192 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.359 1.052 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.768 -0.859 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.090 0.226 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0917 mds.2=0.0006
-ATOM 1 X RES 0 0.344 -1.045 0.000 0.14 0.14
-ATOM 2 X RES 1 0.741 0.800 0.000 0.14 0.14
-ATOM 3 X RES 2 0.035 -0.004 0.000 0.14 0.14
-ATOM 4 X RES 3 1.096 -0.186 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.335 1.047 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.779 -0.842 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.101 0.231 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0876 mds.2=0.0021
-ATOM 1 X RES 0 0.337 -1.041 0.000 0.14 0.14
-ATOM 2 X RES 1 0.721 0.814 0.000 0.14 0.14
-ATOM 3 X RES 2 0.037 -0.029 0.000 0.14 0.14
-ATOM 4 X RES 3 1.104 -0.208 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.311 1.042 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.787 -0.822 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.103 0.244 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.1008 mds.2=-0.0001
-ATOM 1 X RES 0 0.347 -1.053 0.000 0.14 0.14
-ATOM 2 X RES 1 0.715 0.841 0.000 0.14 0.14
-ATOM 3 X RES 2 0.007 -0.046 0.000 0.14 0.14
-ATOM 4 X RES 3 1.122 -0.236 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.304 1.039 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.787 -0.808 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.100 0.262 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0955 mds.2=-0.0014
-ATOM 1 X RES 0 0.356 -1.078 0.000 0.14 0.14
-ATOM 2 X RES 1 0.732 0.861 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.018 -0.040 0.000 0.14 0.14
-ATOM 4 X RES 3 1.137 -0.254 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.323 1.034 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.788 -0.804 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.097 0.282 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0858 mds.2=-0.0018
-ATOM 1 X RES 0 0.357 -1.092 0.000 0.14 0.14
-ATOM 2 X RES 1 0.756 0.865 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.028 -0.023 0.000 0.14 0.14
-ATOM 4 X RES 3 1.144 -0.264 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.339 1.030 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.794 -0.797 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.097 0.282 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0894 mds.2=-0.0005
-ATOM 1 X RES 0 0.358 -1.096 0.000 0.14 0.14
-ATOM 2 X RES 1 0.777 0.847 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.021 -0.007 0.000 0.14 0.14
-ATOM 4 X RES 3 1.139 -0.268 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.344 1.036 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.796 -0.790 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.113 0.279 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0922 mds.2=0.0014
-ATOM 1 X RES 0 0.351 -1.091 0.000 0.14 0.14
-ATOM 2 X RES 1 0.792 0.830 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.010 0.005 0.000 0.14 0.14
-ATOM 4 X RES 3 1.128 -0.274 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.342 1.049 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.780 -0.792 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.139 0.272 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0917 mds.2=0.0010
-ATOM 1 X RES 0 0.344 -1.081 0.000 0.14 0.14
-ATOM 2 X RES 1 0.795 0.799 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.003 0.015 0.000 0.14 0.14
-ATOM 4 X RES 3 1.112 -0.267 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.331 1.063 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.755 -0.798 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.161 0.269 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0925 mds.2=-0.0043
-ATOM 1 X RES 0 0.337 -1.065 0.000 0.14 0.14
-ATOM 2 X RES 1 0.791 0.762 0.000 0.14 0.14
-ATOM 3 X RES 2 0.001 0.019 0.000 0.14 0.14
-ATOM 4 X RES 3 1.094 -0.251 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.316 1.086 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.733 -0.814 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.173 0.262 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0967 mds.2=-0.0102
-ATOM 1 X RES 0 0.332 -1.048 0.000 0.14 0.14
-ATOM 2 X RES 1 0.784 0.753 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.005 0.021 0.000 0.14 0.14
-ATOM 4 X RES 3 1.083 -0.247 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.297 1.102 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.723 -0.828 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.174 0.247 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.1073 mds.2=-0.0096
-ATOM 1 X RES 0 0.335 -1.045 0.000 0.14 0.14
-ATOM 2 X RES 1 0.777 0.781 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.026 0.013 0.000 0.14 0.14
-ATOM 4 X RES 3 1.083 -0.259 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.285 1.111 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.723 -0.832 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.161 0.231 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.1065 mds.2=-0.0047
-ATOM 1 X RES 0 0.345 -1.053 0.000 0.14 0.14
-ATOM 2 X RES 1 0.770 0.830 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.045 0.000 0.000 0.14 0.14
-ATOM 4 X RES 3 1.085 -0.267 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.274 1.114 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.737 -0.835 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.143 0.211 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0935 mds.2=-0.0003
-ATOM 1 X RES 0 0.359 -1.063 0.000 0.14 0.14
-ATOM 2 X RES 1 0.777 0.875 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.053 -0.006 0.000 0.14 0.14
-ATOM 4 X RES 3 1.080 -0.264 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.276 1.115 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.755 -0.846 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.130 0.190 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0668 mds.2=0.0049
-ATOM 1 X RES 0 0.365 -1.083 0.000 0.14 0.14
-ATOM 2 X RES 1 0.796 0.906 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.054 -0.002 0.000 0.14 0.14
-ATOM 4 X RES 3 1.072 -0.255 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.298 1.121 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.767 -0.862 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.114 0.176 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0410 mds.2=0.0086
-ATOM 1 X RES 0 0.364 -1.107 0.000 0.14 0.14
-ATOM 2 X RES 1 0.813 0.930 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.042 0.003 0.000 0.14 0.14
-ATOM 4 X RES 3 1.059 -0.233 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.325 1.117 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.775 -0.883 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.094 0.172 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0264 mds.2=0.0110
-ATOM 1 X RES 0 0.349 -1.128 0.000 0.14 0.14
-ATOM 2 X RES 1 0.819 0.942 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.015 0.003 0.000 0.14 0.14
-ATOM 4 X RES 3 1.047 -0.201 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.347 1.111 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.775 -0.909 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.078 0.182 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0254 mds.2=0.0125
-ATOM 1 X RES 0 0.329 -1.141 0.000 0.14 0.14
-ATOM 2 X RES 1 0.815 0.935 0.000 0.14 0.14
-ATOM 3 X RES 2 0.019 0.004 0.000 0.14 0.14
-ATOM 4 X RES 3 1.043 -0.169 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.361 1.100 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.775 -0.923 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.070 0.193 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0503 mds.2=0.0085
-ATOM 1 X RES 0 0.302 -1.146 0.000 0.14 0.14
-ATOM 2 X RES 1 0.809 0.916 0.000 0.14 0.14
-ATOM 3 X RES 2 0.025 0.013 0.000 0.14 0.14
-ATOM 4 X RES 3 1.061 -0.149 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.367 1.087 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.763 -0.921 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.068 0.200 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0855 mds.2=0.0007
-ATOM 1 X RES 0 0.281 -1.138 0.000 0.14 0.14
-ATOM 2 X RES 1 0.789 0.899 0.000 0.14 0.14
-ATOM 3 X RES 2 0.013 0.023 0.000 0.14 0.14
-ATOM 4 X RES 3 1.095 -0.151 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.369 1.072 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.745 -0.909 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.063 0.205 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0975 mds.2=-0.0028
-ATOM 1 X RES 0 0.287 -1.119 0.000 0.14 0.14
-ATOM 2 X RES 1 0.767 0.882 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.006 0.027 0.000 0.14 0.14
-ATOM 4 X RES 3 1.125 -0.171 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.368 1.059 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.739 -0.892 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.066 0.214 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0983 mds.2=-0.0035
-ATOM 1 X RES 0 0.313 -1.090 0.000 0.14 0.14
-ATOM 2 X RES 1 0.738 0.869 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.011 0.018 0.000 0.14 0.14
-ATOM 4 X RES 3 1.148 -0.196 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.362 1.045 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.748 -0.863 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.078 0.217 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0997 mds.2=-0.0044
-ATOM 1 X RES 0 0.343 -1.052 0.000 0.14 0.14
-ATOM 2 X RES 1 0.705 0.860 0.000 0.14 0.14
-ATOM 3 X RES 2 0.001 -0.006 0.000 0.14 0.14
-ATOM 4 X RES 3 1.170 -0.224 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.356 1.037 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.763 -0.824 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.100 0.209 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0877 mds.2=-0.0021
-ATOM 1 X RES 0 0.383 -1.022 0.000 0.14 0.14
-ATOM 2 X RES 1 0.672 0.850 0.000 0.14 0.14
-ATOM 3 X RES 2 0.019 -0.028 0.000 0.14 0.14
-ATOM 4 X RES 3 1.187 -0.249 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.359 1.039 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.769 -0.790 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.132 0.199 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0501 mds.2=0.0053
-ATOM 1 X RES 0 0.418 -1.005 0.000 0.14 0.14
-ATOM 2 X RES 1 0.655 0.834 0.000 0.14 0.14
-ATOM 3 X RES 2 0.040 -0.032 0.000 0.14 0.14
-ATOM 4 X RES 3 1.208 -0.259 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.384 1.048 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.766 -0.777 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.172 0.191 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0104 mds.2=0.0140
-ATOM 1 X RES 0 0.453 -1.018 0.000 0.14 0.14
-ATOM 2 X RES 1 0.655 0.828 0.000 0.14 0.14
-ATOM 3 X RES 2 0.050 -0.020 0.000 0.14 0.14
-ATOM 4 X RES 3 1.228 -0.248 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.425 1.049 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.752 -0.784 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.208 0.194 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0199 mds.2=0.0221
-ATOM 1 X RES 0 0.482 -1.045 0.000 0.14 0.14
-ATOM 2 X RES 1 0.667 0.836 0.000 0.14 0.14
-ATOM 3 X RES 2 0.047 -0.010 0.000 0.14 0.14
-ATOM 4 X RES 3 1.238 -0.225 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.471 1.045 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.724 -0.808 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.238 0.207 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0416 mds.2=0.0277
-ATOM 1 X RES 0 0.504 -1.079 0.000 0.14 0.14
-ATOM 2 X RES 1 0.682 0.861 0.000 0.14 0.14
-ATOM 3 X RES 2 0.033 -0.018 0.000 0.14 0.14
-ATOM 4 X RES 3 1.247 -0.195 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.513 1.038 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.690 -0.830 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.263 0.222 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0688 mds.2=0.0338
-ATOM 1 X RES 0 0.523 -1.110 0.000 0.14 0.14
-ATOM 2 X RES 1 0.696 0.890 0.000 0.14 0.14
-ATOM 3 X RES 2 0.016 -0.029 0.000 0.14 0.14
-ATOM 4 X RES 3 1.260 -0.158 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.547 1.026 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.664 -0.850 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.284 0.232 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0858 mds.2=0.0354
-ATOM 1 X RES 0 0.529 -1.130 0.000 0.14 0.14
-ATOM 2 X RES 1 0.698 0.911 0.000 0.14 0.14
-ATOM 3 X RES 2 0.019 -0.034 0.000 0.14 0.14
-ATOM 4 X RES 3 1.265 -0.122 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.563 1.011 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.648 -0.868 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.299 0.232 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0897 mds.2=0.0313
-ATOM 1 X RES 0 0.528 -1.136 0.000 0.14 0.14
-ATOM 2 X RES 1 0.694 0.927 0.000 0.14 0.14
-ATOM 3 X RES 2 0.035 -0.023 0.000 0.14 0.14
-ATOM 4 X RES 3 1.262 -0.086 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.567 0.991 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.637 -0.889 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.315 0.216 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0920 mds.2=0.0254
-ATOM 1 X RES 0 0.528 -1.130 0.000 0.14 0.14
-ATOM 2 X RES 1 0.686 0.938 0.000 0.14 0.14
-ATOM 3 X RES 2 0.053 0.002 0.000 0.14 0.14
-ATOM 4 X RES 3 1.249 -0.048 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.561 0.967 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.631 -0.911 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.324 0.181 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.1168 mds.2=0.0227
-ATOM 1 X RES 0 0.534 -1.112 0.000 0.14 0.14
-ATOM 2 X RES 1 0.664 0.946 0.000 0.14 0.14
-ATOM 3 X RES 2 0.074 0.024 0.000 0.14 0.14
-ATOM 4 X RES 3 1.230 -0.012 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.550 0.943 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.623 -0.927 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.330 0.138 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.1447 mds.2=0.0227
-ATOM 1 X RES 0 0.543 -1.081 0.000 0.14 0.14
-ATOM 2 X RES 1 0.632 0.965 0.000 0.14 0.14
-ATOM 3 X RES 2 0.094 0.034 0.000 0.14 0.14
-ATOM 4 X RES 3 1.211 0.012 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.539 0.912 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.613 -0.935 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.329 0.093 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.1636 mds.2=0.0221
-ATOM 1 X RES 0 0.546 -1.042 0.000 0.14 0.14
-ATOM 2 X RES 1 0.597 0.993 0.000 0.14 0.14
-ATOM 3 X RES 2 0.116 0.021 0.000 0.14 0.14
-ATOM 4 X RES 3 1.190 0.022 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.530 0.875 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.599 -0.924 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.319 0.055 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.1461 mds.2=0.0182
-ATOM 1 X RES 0 0.547 -0.997 0.000 0.14 0.14
-ATOM 2 X RES 1 0.563 1.025 0.000 0.14 0.14
-ATOM 3 X RES 2 0.116 -0.009 0.000 0.14 0.14
-ATOM 4 X RES 3 1.175 0.027 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.526 0.852 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.576 -0.910 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.299 0.014 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.1212 mds.2=0.0139
-ATOM 1 X RES 0 0.560 -0.965 0.000 0.14 0.14
-ATOM 2 X RES 1 0.530 1.054 0.000 0.14 0.14
-ATOM 3 X RES 2 0.103 -0.036 0.000 0.14 0.14
-ATOM 4 X RES 3 1.171 0.030 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.534 0.833 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.554 -0.899 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.276 -0.018 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0775 mds.2=0.0056
-ATOM 1 X RES 0 0.585 -0.956 0.000 0.14 0.14
-ATOM 2 X RES 1 0.506 1.071 0.000 0.14 0.14
-ATOM 3 X RES 2 0.086 -0.031 0.000 0.14 0.14
-ATOM 4 X RES 3 1.164 0.040 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.555 0.812 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.542 -0.885 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.244 -0.051 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0008 mds.2=-0.0041
-ATOM 1 X RES 0 0.614 -0.960 0.000 0.14 0.14
-ATOM 2 X RES 1 0.479 1.070 0.000 0.14 0.14
-ATOM 3 X RES 2 0.067 0.000 0.000 0.14 0.14
-ATOM 4 X RES 3 1.155 0.052 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.586 0.807 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.534 -0.884 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.195 -0.085 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0469 mds.2=-0.0038
-ATOM 1 X RES 0 0.643 -0.966 0.000 0.14 0.14
-ATOM 2 X RES 1 0.445 1.058 0.000 0.14 0.14
-ATOM 3 X RES 2 0.061 0.027 0.000 0.14 0.14
-ATOM 4 X RES 3 1.143 0.061 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.630 0.824 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.510 -0.904 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.152 -0.100 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0771 mds.2=-0.0004
-ATOM 1 X RES 0 0.665 -0.965 0.000 0.14 0.14
-ATOM 2 X RES 1 0.419 1.048 0.000 0.14 0.14
-ATOM 3 X RES 2 0.053 0.037 0.000 0.14 0.14
-ATOM 4 X RES 3 1.135 0.063 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.675 0.857 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.476 -0.947 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.121 -0.094 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0917 mds.2=0.0005
-ATOM 1 X RES 0 0.668 -0.966 0.000 0.14 0.14
-ATOM 2 X RES 1 0.402 1.048 0.000 0.14 0.14
-ATOM 3 X RES 2 0.036 0.023 0.000 0.14 0.14
-ATOM 4 X RES 3 1.129 0.069 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.712 0.911 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.432 -0.995 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.091 -0.089 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0656 mds.2=0.0042
-ATOM 1 X RES 0 0.664 -0.969 0.000 0.14 0.14
-ATOM 2 X RES 1 0.386 1.048 0.000 0.14 0.14
-ATOM 3 X RES 2 0.021 -0.005 0.000 0.14 0.14
-ATOM 4 X RES 3 1.126 0.085 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.737 0.970 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.398 -1.040 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.063 -0.089 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0034 mds.2=0.0115
-ATOM 1 X RES 0 0.674 -0.967 0.000 0.14 0.14
-ATOM 2 X RES 1 0.367 1.050 0.000 0.14 0.14
-ATOM 3 X RES 2 0.010 -0.036 0.000 0.14 0.14
-ATOM 4 X RES 3 1.124 0.103 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.754 1.025 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.382 -1.074 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.037 -0.102 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0901 mds.2=0.0141
-ATOM 1 X RES 0 0.680 -0.954 0.000 0.14 0.14
-ATOM 2 X RES 1 0.358 1.047 0.000 0.14 0.14
-ATOM 3 X RES 2 0.021 -0.063 0.000 0.14 0.14
-ATOM 4 X RES 3 1.119 0.116 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.765 1.076 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.385 -1.095 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.028 -0.128 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.1784 mds.2=0.0069
-ATOM 1 X RES 0 0.690 -0.938 0.000 0.14 0.14
-ATOM 2 X RES 1 0.347 1.029 0.000 0.14 0.14
-ATOM 3 X RES 2 0.051 -0.078 0.000 0.14 0.14
-ATOM 4 X RES 3 1.116 0.135 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.772 1.116 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.402 -1.110 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.030 -0.154 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.2253 mds.2=-0.0077
-ATOM 1 X RES 0 0.706 -0.946 0.000 0.14 0.14
-ATOM 2 X RES 1 0.343 1.008 0.000 0.14 0.14
-ATOM 3 X RES 2 0.072 -0.077 0.000 0.14 0.14
-ATOM 4 X RES 3 1.117 0.160 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.778 1.146 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.421 -1.111 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.039 -0.181 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.2372 mds.2=-0.0248
-ATOM 1 X RES 0 0.720 -0.971 0.000 0.14 0.14
-ATOM 2 X RES 1 0.341 0.990 0.000 0.14 0.14
-ATOM 3 X RES 2 0.079 -0.070 0.000 0.14 0.14
-ATOM 4 X RES 3 1.120 0.191 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.780 1.169 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.430 -1.103 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.051 -0.207 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.2415 mds.2=-0.0448
-ATOM 1 X RES 0 0.727 -0.998 0.000 0.14 0.14
-ATOM 2 X RES 1 0.345 0.974 0.000 0.14 0.14
-ATOM 3 X RES 2 0.069 -0.070 0.000 0.14 0.14
-ATOM 4 X RES 3 1.138 0.217 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.790 1.191 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.430 -1.088 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.058 -0.226 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.2562 mds.2=-0.0539
-ATOM 1 X RES 0 0.735 -1.020 0.000 0.14 0.14
-ATOM 2 X RES 1 0.350 0.977 0.000 0.14 0.14
-ATOM 3 X RES 2 0.050 -0.082 0.000 0.14 0.14
-ATOM 4 X RES 3 1.152 0.229 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.804 1.204 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.422 -1.076 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.060 -0.232 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.2901 mds.2=-0.0433
-ATOM 1 X RES 0 0.740 -1.029 0.000 0.14 0.14
-ATOM 2 X RES 1 0.352 0.986 0.000 0.14 0.14
-ATOM 3 X RES 2 0.031 -0.099 0.000 0.14 0.14
-ATOM 4 X RES 3 1.165 0.226 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.816 1.210 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.407 -1.081 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.065 -0.213 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.3173 mds.2=-0.0215
-ATOM 1 X RES 0 0.744 -1.029 0.000 0.14 0.14
-ATOM 2 X RES 1 0.344 0.999 0.000 0.14 0.14
-ATOM 3 X RES 2 0.030 -0.112 0.000 0.14 0.14
-ATOM 4 X RES 3 1.168 0.219 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.825 1.209 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.388 -1.105 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.074 -0.181 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.3117 mds.2=0.0096
-ATOM 1 X RES 0 0.751 -1.025 0.000 0.14 0.14
-ATOM 2 X RES 1 0.330 1.013 0.000 0.14 0.14
-ATOM 3 X RES 2 0.031 -0.118 0.000 0.14 0.14
-ATOM 4 X RES 3 1.170 0.205 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.818 1.200 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.371 -1.138 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.092 -0.139 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.2787 mds.2=0.0317
-ATOM 1 X RES 0 0.756 -1.011 0.000 0.14 0.14
-ATOM 2 X RES 1 0.311 1.017 0.000 0.14 0.14
-ATOM 3 X RES 2 0.028 -0.123 0.000 0.14 0.14
-ATOM 4 X RES 3 1.165 0.185 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.794 1.183 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.355 -1.159 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.111 -0.092 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.2319 mds.2=0.0372
-ATOM 1 X RES 0 0.755 -0.994 0.000 0.14 0.14
-ATOM 2 X RES 1 0.293 1.014 0.000 0.14 0.14
-ATOM 3 X RES 2 0.029 -0.123 0.000 0.14 0.14
-ATOM 4 X RES 3 1.157 0.163 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.766 1.163 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.344 -1.176 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.125 -0.047 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.1897 mds.2=0.0305
-ATOM 1 X RES 0 0.749 -0.971 0.000 0.14 0.14
-ATOM 2 X RES 1 0.285 1.005 0.000 0.14 0.14
-ATOM 3 X RES 2 0.029 -0.124 0.000 0.14 0.14
-ATOM 4 X RES 3 1.146 0.138 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.747 1.135 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.331 -1.192 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.131 0.010 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.1592 mds.2=0.0142
-ATOM 1 X RES 0 0.751 -0.939 0.000 0.14 0.14
-ATOM 2 X RES 1 0.299 0.985 0.000 0.14 0.14
-ATOM 3 X RES 2 0.027 -0.125 0.000 0.14 0.14
-ATOM 4 X RES 3 1.133 0.113 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.756 1.096 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.324 -1.196 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.129 0.066 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.1212 mds.2=-0.0049
-ATOM 1 X RES 0 0.757 -0.914 0.000 0.14 0.14
-ATOM 2 X RES 1 0.331 0.973 0.000 0.14 0.14
-ATOM 3 X RES 2 0.019 -0.122 0.000 0.14 0.14
-ATOM 4 X RES 3 1.116 0.092 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.774 1.059 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.321 -1.195 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.128 0.107 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0960 mds.2=-0.0150
-ATOM 1 X RES 0 0.766 -0.904 0.000 0.14 0.14
-ATOM 2 X RES 1 0.356 0.964 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.002 -0.114 0.000 0.14 0.14
-ATOM 4 X RES 3 1.107 0.082 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.776 1.061 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.313 -1.196 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.139 0.106 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0842 mds.2=-0.0162
-ATOM 1 X RES 0 0.773 -0.914 0.000 0.14 0.14
-ATOM 2 X RES 1 0.384 0.954 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.033 -0.101 0.000 0.14 0.14
-ATOM 4 X RES 3 1.098 0.089 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.762 1.089 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.296 -1.191 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.164 0.074 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0813 mds.2=-0.0187
-ATOM 1 X RES 0 0.773 -0.937 0.000 0.14 0.14
-ATOM 2 X RES 1 0.416 0.945 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.064 -0.080 0.000 0.14 0.14
-ATOM 4 X RES 3 1.093 0.104 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.746 1.119 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.278 -1.187 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.195 0.036 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0823 mds.2=-0.0193
-ATOM 1 X RES 0 0.771 -0.955 0.000 0.14 0.14
-ATOM 2 X RES 1 0.444 0.951 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.089 -0.068 0.000 0.14 0.14
-ATOM 4 X RES 3 1.085 0.120 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.726 1.137 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.268 -1.189 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.217 0.004 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0773 mds.2=-0.0179
-ATOM 1 X RES 0 0.771 -0.964 0.000 0.14 0.14
-ATOM 2 X RES 1 0.456 0.969 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.102 -0.051 0.000 0.14 0.14
-ATOM 4 X RES 3 1.085 0.115 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.695 1.144 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.283 -1.189 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.231 -0.025 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0621 mds.2=-0.0202
-ATOM 1 X RES 0 0.776 -0.960 0.000 0.14 0.14
-ATOM 2 X RES 1 0.451 0.999 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.102 -0.025 0.000 0.14 0.14
-ATOM 4 X RES 3 1.090 0.096 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.663 1.134 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.309 -1.199 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.244 -0.046 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0449 mds.2=-0.0215
-ATOM 1 X RES 0 0.776 -0.948 0.000 0.14 0.14
-ATOM 2 X RES 1 0.443 1.030 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.097 0.001 0.000 0.14 0.14
-ATOM 4 X RES 3 1.097 0.071 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.639 1.115 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.329 -1.206 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.252 -0.063 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0269 mds.2=-0.0307
-ATOM 1 X RES 0 0.763 -0.931 0.000 0.14 0.14
-ATOM 2 X RES 1 0.444 1.047 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.073 0.025 0.000 0.14 0.14
-ATOM 4 X RES 3 1.099 0.057 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.631 1.091 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.348 -1.217 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.253 -0.072 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=-0.0075 mds.2=-0.0368
-ATOM 1 X RES 0 0.728 -0.927 0.000 0.14 0.14
-ATOM 2 X RES 1 0.459 1.047 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.043 0.037 0.000 0.14 0.14
-ATOM 4 X RES 3 1.083 0.065 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.626 1.066 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.362 -1.214 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.238 -0.074 0.000 0.14 0.14
-END
-DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
-REMARK WEIGHT=1.0000
-REMARK TYPE=OPTIMAL
-REMARK PROPERTIES=mds.1,mds.2
-REMARK mds.1=0.0266 mds.2=-0.0342
-ATOM 1 X RES 0 0.677 -0.922 0.000 0.14 0.14
-ATOM 2 X RES 1 0.475 1.034 0.000 0.14 0.14
-ATOM 3 X RES 2 -0.022 0.038 0.000 0.14 0.14
-ATOM 4 X RES 3 1.067 0.089 0.000 0.14 0.14
-ATOM 5 X RES 4 -0.617 1.031 0.000 0.14 0.14
-ATOM 6 X RES 5 -0.375 -1.199 0.000 0.14 0.14
-ATOM 7 X RES 6 -1.204 -0.071 0.000 0.14 0.14
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7340 c1.moment-3=1.2672 mds.1=0.0594 mds.2=0.0053
+ATOM 1 X RES 0 7.398 -1.829 0.000 1.00 1.00
+ATOM 2 X RES 1 7.877 0.120 0.000 1.00 1.00
+ATOM 3 X RES 2 7.050 -0.784 0.000 1.00 1.00
+ATOM 4 X RES 3 8.222 -0.922 0.000 1.00 1.00
+ATOM 5 X RES 4 6.655 0.261 0.000 1.00 1.00
+ATOM 6 X RES 5 6.247 -1.544 0.000 1.00 1.00
+ATOM 7 X RES 6 5.892 -0.450 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7371 c1.moment-3=1.2758 mds.1=0.0683 mds.2=0.0034
+ATOM 1 X RES 0 7.396 -1.834 0.000 1.00 1.00
+ATOM 2 X RES 1 7.865 0.130 0.000 1.00 1.00
+ATOM 3 X RES 2 7.084 -0.784 0.000 1.00 1.00
+ATOM 4 X RES 3 8.209 -0.874 0.000 1.00 1.00
+ATOM 5 X RES 4 6.673 0.287 0.000 1.00 1.00
+ATOM 6 X RES 5 6.235 -1.506 0.000 1.00 1.00
+ATOM 7 X RES 6 5.910 -0.462 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7401 c1.moment-3=1.2777 mds.1=0.0705 mds.2=0.0006
+ATOM 1 X RES 0 7.383 -1.843 0.000 1.00 1.00
+ATOM 2 X RES 1 7.850 0.143 0.000 1.00 1.00
+ATOM 3 X RES 2 7.112 -0.775 0.000 1.00 1.00
+ATOM 4 X RES 3 8.202 -0.844 0.000 1.00 1.00
+ATOM 5 X RES 4 6.702 0.317 0.000 1.00 1.00
+ATOM 6 X RES 5 6.230 -1.475 0.000 1.00 1.00
+ATOM 7 X RES 6 5.926 -0.473 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7428 c1.moment-3=1.2796 mds.1=0.0729 mds.2=-0.0019
+ATOM 1 X RES 0 7.369 -1.838 0.000 1.00 1.00
+ATOM 2 X RES 1 7.829 0.180 0.000 1.00 1.00
+ATOM 3 X RES 2 7.120 -0.760 0.000 1.00 1.00
+ATOM 4 X RES 3 8.198 -0.839 0.000 1.00 1.00
+ATOM 5 X RES 4 6.741 0.335 0.000 1.00 1.00
+ATOM 6 X RES 5 6.236 -1.463 0.000 1.00 1.00
+ATOM 7 X RES 6 5.946 -0.466 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7497 c1.moment-3=1.2934 mds.1=0.0874 mds.2=-0.0069
+ATOM 1 X RES 0 7.357 -1.826 0.000 1.00 1.00
+ATOM 2 X RES 1 7.805 0.227 0.000 1.00 1.00
+ATOM 3 X RES 2 7.111 -0.733 0.000 1.00 1.00
+ATOM 4 X RES 3 8.201 -0.850 0.000 1.00 1.00
+ATOM 5 X RES 4 6.775 0.342 0.000 1.00 1.00
+ATOM 6 X RES 5 6.258 -1.476 0.000 1.00 1.00
+ATOM 7 X RES 6 5.970 -0.442 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7533 c1.moment-3=1.3018 mds.1=0.0961 mds.2=-0.0095
+ATOM 1 X RES 0 7.340 -1.810 0.000 1.00 1.00
+ATOM 2 X RES 1 7.807 0.261 0.000 1.00 1.00
+ATOM 3 X RES 2 7.098 -0.707 0.000 1.00 1.00
+ATOM 4 X RES 3 8.202 -0.872 0.000 1.00 1.00
+ATOM 5 X RES 4 6.781 0.352 0.000 1.00 1.00
+ATOM 6 X RES 5 6.279 -1.504 0.000 1.00 1.00
+ATOM 7 X RES 6 6.002 -0.413 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7489 c1.moment-3=1.2928 mds.1=0.0867 mds.2=-0.0062
+ATOM 1 X RES 0 7.340 -1.792 0.000 1.00 1.00
+ATOM 2 X RES 1 7.828 0.278 0.000 1.00 1.00
+ATOM 3 X RES 2 7.085 -0.692 0.000 1.00 1.00
+ATOM 4 X RES 3 8.187 -0.886 0.000 1.00 1.00
+ATOM 5 X RES 4 6.753 0.368 0.000 1.00 1.00
+ATOM 6 X RES 5 6.288 -1.530 0.000 1.00 1.00
+ATOM 7 X RES 6 6.031 -0.394 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7417 c1.moment-3=1.2788 mds.1=0.0719 mds.2=-0.0008
+ATOM 1 X RES 0 7.356 -1.772 0.000 1.00 1.00
+ATOM 2 X RES 1 7.852 0.284 0.000 1.00 1.00
+ATOM 3 X RES 2 7.083 -0.680 0.000 1.00 1.00
+ATOM 4 X RES 3 8.165 -0.892 0.000 1.00 1.00
+ATOM 5 X RES 4 6.730 0.393 0.000 1.00 1.00
+ATOM 6 X RES 5 6.289 -1.548 0.000 1.00 1.00
+ATOM 7 X RES 6 6.041 -0.398 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7360 c1.moment-3=1.2651 mds.1=0.0575 mds.2=0.0031
+ATOM 1 X RES 0 7.384 -1.749 0.000 1.00 1.00
+ATOM 2 X RES 1 7.877 0.286 0.000 1.00 1.00
+ATOM 3 X RES 2 7.093 -0.657 0.000 1.00 1.00
+ATOM 4 X RES 3 8.144 -0.898 0.000 1.00 1.00
+ATOM 5 X RES 4 6.726 0.422 0.000 1.00 1.00
+ATOM 6 X RES 5 6.290 -1.554 0.000 1.00 1.00
+ATOM 7 X RES 6 6.027 -0.425 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7354 c1.moment-3=1.2628 mds.1=0.0552 mds.2=0.0034
+ATOM 1 X RES 0 7.414 -1.724 0.000 1.00 1.00
+ATOM 2 X RES 1 7.898 0.273 0.000 1.00 1.00
+ATOM 3 X RES 2 7.099 -0.630 0.000 1.00 1.00
+ATOM 4 X RES 3 8.123 -0.905 0.000 1.00 1.00
+ATOM 5 X RES 4 6.723 0.448 0.000 1.00 1.00
+ATOM 6 X RES 5 6.291 -1.551 0.000 1.00 1.00
+ATOM 7 X RES 6 6.000 -0.452 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7405 c1.moment-3=1.2753 mds.1=0.0682 mds.2=-0.0002
+ATOM 1 X RES 0 7.435 -1.698 0.000 1.00 1.00
+ATOM 2 X RES 1 7.909 0.246 0.000 1.00 1.00
+ATOM 3 X RES 2 7.088 -0.603 0.000 1.00 1.00
+ATOM 4 X RES 3 8.114 -0.906 0.000 1.00 1.00
+ATOM 5 X RES 4 6.728 0.469 0.000 1.00 1.00
+ATOM 6 X RES 5 6.300 -1.542 0.000 1.00 1.00
+ATOM 7 X RES 6 5.982 -0.479 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7440 c1.moment-3=1.2847 mds.1=0.0781 mds.2=-0.0024
+ATOM 1 X RES 0 7.440 -1.682 0.000 1.00 1.00
+ATOM 2 X RES 1 7.917 0.208 0.000 1.00 1.00
+ATOM 3 X RES 2 7.077 -0.572 0.000 1.00 1.00
+ATOM 4 X RES 3 8.123 -0.886 0.000 1.00 1.00
+ATOM 5 X RES 4 6.742 0.482 0.000 1.00 1.00
+ATOM 6 X RES 5 6.322 -1.523 0.000 1.00 1.00
+ATOM 7 X RES 6 5.976 -0.505 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7441 c1.moment-3=1.2852 mds.1=0.0785 mds.2=-0.0025
+ATOM 1 X RES 0 7.436 -1.675 0.000 1.00 1.00
+ATOM 2 X RES 1 7.917 0.179 0.000 1.00 1.00
+ATOM 3 X RES 2 7.063 -0.545 0.000 1.00 1.00
+ATOM 4 X RES 3 8.148 -0.851 0.000 1.00 1.00
+ATOM 5 X RES 4 6.753 0.495 0.000 1.00 1.00
+ATOM 6 X RES 5 6.354 -1.506 0.000 1.00 1.00
+ATOM 7 X RES 6 5.973 -0.523 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7441 c1.moment-3=1.2829 mds.1=0.0763 mds.2=-0.0027
+ATOM 1 X RES 0 7.429 -1.666 0.000 1.00 1.00
+ATOM 2 X RES 1 7.907 0.172 0.000 1.00 1.00
+ATOM 3 X RES 2 7.056 -0.534 0.000 1.00 1.00
+ATOM 4 X RES 3 8.179 -0.835 0.000 1.00 1.00
+ATOM 5 X RES 4 6.750 0.514 0.000 1.00 1.00
+ATOM 6 X RES 5 6.382 -1.501 0.000 1.00 1.00
+ATOM 7 X RES 6 5.977 -0.519 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7454 c1.moment-3=1.2820 mds.1=0.0755 mds.2=-0.0041
+ATOM 1 X RES 0 7.434 -1.651 0.000 1.00 1.00
+ATOM 2 X RES 1 7.878 0.190 0.000 1.00 1.00
+ATOM 3 X RES 2 7.061 -0.534 0.000 1.00 1.00
+ATOM 4 X RES 3 8.209 -0.832 0.000 1.00 1.00
+ATOM 5 X RES 4 6.745 0.539 0.000 1.00 1.00
+ATOM 6 X RES 5 6.397 -1.506 0.000 1.00 1.00
+ATOM 7 X RES 6 5.977 -0.503 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7486 c1.moment-3=1.2853 mds.1=0.0792 mds.2=-0.0069
+ATOM 1 X RES 0 7.457 -1.633 0.000 1.00 1.00
+ATOM 2 X RES 1 7.844 0.221 0.000 1.00 1.00
+ATOM 3 X RES 2 7.077 -0.544 0.000 1.00 1.00
+ATOM 4 X RES 3 8.237 -0.822 0.000 1.00 1.00
+ATOM 5 X RES 4 6.744 0.564 0.000 1.00 1.00
+ATOM 6 X RES 5 6.393 -1.507 0.000 1.00 1.00
+ATOM 7 X RES 6 5.963 -0.480 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7477 c1.moment-3=1.2840 mds.1=0.0778 mds.2=-0.0062
+ATOM 1 X RES 0 7.483 -1.611 0.000 1.00 1.00
+ATOM 2 X RES 1 7.816 0.258 0.000 1.00 1.00
+ATOM 3 X RES 2 7.085 -0.560 0.000 1.00 1.00
+ATOM 4 X RES 3 8.266 -0.804 0.000 1.00 1.00
+ATOM 5 X RES 4 6.741 0.573 0.000 1.00 1.00
+ATOM 6 X RES 5 6.386 -1.497 0.000 1.00 1.00
+ATOM 7 X RES 6 5.941 -0.446 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7434 c1.moment-3=1.2795 mds.1=0.0727 mds.2=-0.0025
+ATOM 1 X RES 0 7.505 -1.590 0.000 1.00 1.00
+ATOM 2 X RES 1 7.802 0.290 0.000 1.00 1.00
+ATOM 3 X RES 2 7.083 -0.566 0.000 1.00 1.00
+ATOM 4 X RES 3 8.286 -0.777 0.000 1.00 1.00
+ATOM 5 X RES 4 6.736 0.568 0.000 1.00 1.00
+ATOM 6 X RES 5 6.391 -1.481 0.000 1.00 1.00
+ATOM 7 X RES 6 5.924 -0.414 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7396 c1.moment-3=1.2798 mds.1=0.0726 mds.2=0.0014
+ATOM 1 X RES 0 7.525 -1.569 0.000 1.00 1.00
+ATOM 2 X RES 1 7.796 0.313 0.000 1.00 1.00
+ATOM 3 X RES 2 7.085 -0.565 0.000 1.00 1.00
+ATOM 4 X RES 3 8.288 -0.746 0.000 1.00 1.00
+ATOM 5 X RES 4 6.716 0.546 0.000 1.00 1.00
+ATOM 6 X RES 5 6.399 -1.458 0.000 1.00 1.00
+ATOM 7 X RES 6 5.919 -0.374 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7384 c1.moment-3=1.2830 mds.1=0.0756 mds.2=0.0030
+ATOM 1 X RES 0 7.550 -1.548 0.000 1.00 1.00
+ATOM 2 X RES 1 7.789 0.332 0.000 1.00 1.00
+ATOM 3 X RES 2 7.089 -0.556 0.000 1.00 1.00
+ATOM 4 X RES 3 8.283 -0.716 0.000 1.00 1.00
+ATOM 5 X RES 4 6.688 0.521 0.000 1.00 1.00
+ATOM 6 X RES 5 6.408 -1.426 0.000 1.00 1.00
+ATOM 7 X RES 6 5.921 -0.324 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7405 c1.moment-3=1.2893 mds.1=0.0821 mds.2=0.0017
+ATOM 1 X RES 0 7.562 -1.527 0.000 1.00 1.00
+ATOM 2 X RES 1 7.785 0.347 0.000 1.00 1.00
+ATOM 3 X RES 2 7.094 -0.533 0.000 1.00 1.00
+ATOM 4 X RES 3 8.284 -0.683 0.000 1.00 1.00
+ATOM 5 X RES 4 6.663 0.500 0.000 1.00 1.00
+ATOM 6 X RES 5 6.408 -1.383 0.000 1.00 1.00
+ATOM 7 X RES 6 5.937 -0.272 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7420 c1.moment-3=1.2886 mds.1=0.0816 mds.2=0.0001
+ATOM 1 X RES 0 7.564 -1.516 0.000 1.00 1.00
+ATOM 2 X RES 1 7.779 0.361 0.000 1.00 1.00
+ATOM 3 X RES 2 7.093 -0.509 0.000 1.00 1.00
+ATOM 4 X RES 3 8.285 -0.643 0.000 1.00 1.00
+ATOM 5 X RES 4 6.658 0.491 0.000 1.00 1.00
+ATOM 6 X RES 5 6.409 -1.342 0.000 1.00 1.00
+ATOM 7 X RES 6 5.949 -0.236 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7407 c1.moment-3=1.2845 mds.1=0.0774 mds.2=0.0008
+ATOM 1 X RES 0 7.560 -1.506 0.000 1.00 1.00
+ATOM 2 X RES 1 7.775 0.373 0.000 1.00 1.00
+ATOM 3 X RES 2 7.104 -0.489 0.000 1.00 1.00
+ATOM 4 X RES 3 8.269 -0.606 0.000 1.00 1.00
+ATOM 5 X RES 4 6.675 0.524 0.000 1.00 1.00
+ATOM 6 X RES 5 6.406 -1.302 0.000 1.00 1.00
+ATOM 7 X RES 6 5.937 -0.233 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7407 c1.moment-3=1.2837 mds.1=0.0766 mds.2=0.0008
+ATOM 1 X RES 0 7.554 -1.499 0.000 1.00 1.00
+ATOM 2 X RES 1 7.779 0.384 0.000 1.00 1.00
+ATOM 3 X RES 2 7.107 -0.471 0.000 1.00 1.00
+ATOM 4 X RES 3 8.253 -0.573 0.000 1.00 1.00
+ATOM 5 X RES 4 6.693 0.564 0.000 1.00 1.00
+ATOM 6 X RES 5 6.403 -1.267 0.000 1.00 1.00
+ATOM 7 X RES 6 5.923 -0.248 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7429 c1.moment-3=1.2906 mds.1=0.0838 mds.2=-0.0005
+ATOM 1 X RES 0 7.547 -1.481 0.000 1.00 1.00
+ATOM 2 X RES 1 7.781 0.401 0.000 1.00 1.00
+ATOM 3 X RES 2 7.114 -0.446 0.000 1.00 1.00
+ATOM 4 X RES 3 8.246 -0.560 0.000 1.00 1.00
+ATOM 5 X RES 4 6.704 0.606 0.000 1.00 1.00
+ATOM 6 X RES 5 6.399 -1.244 0.000 1.00 1.00
+ATOM 7 X RES 6 5.920 -0.263 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7452 c1.moment-3=1.2997 mds.1=0.0931 mds.2=-0.0016
+ATOM 1 X RES 0 7.539 -1.469 0.000 1.00 1.00
+ATOM 2 X RES 1 7.789 0.421 0.000 1.00 1.00
+ATOM 3 X RES 2 7.110 -0.420 0.000 1.00 1.00
+ATOM 4 X RES 3 8.243 -0.569 0.000 1.00 1.00
+ATOM 5 X RES 4 6.708 0.644 0.000 1.00 1.00
+ATOM 6 X RES 5 6.395 -1.235 0.000 1.00 1.00
+ATOM 7 X RES 6 5.923 -0.261 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7446 c1.moment-3=1.3004 mds.1=0.0936 mds.2=-0.0010
+ATOM 1 X RES 0 7.526 -1.446 0.000 1.00 1.00
+ATOM 2 X RES 1 7.797 0.439 0.000 1.00 1.00
+ATOM 3 X RES 2 7.099 -0.394 0.000 1.00 1.00
+ATOM 4 X RES 3 8.246 -0.595 0.000 1.00 1.00
+ATOM 5 X RES 4 6.709 0.672 0.000 1.00 1.00
+ATOM 6 X RES 5 6.391 -1.241 0.000 1.00 1.00
+ATOM 7 X RES 6 5.918 -0.243 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7443 c1.moment-3=1.2990 mds.1=0.0923 mds.2=-0.0009
+ATOM 1 X RES 0 7.496 -1.415 0.000 1.00 1.00
+ATOM 2 X RES 1 7.808 0.464 0.000 1.00 1.00
+ATOM 3 X RES 2 7.089 -0.378 0.000 1.00 1.00
+ATOM 4 X RES 3 8.248 -0.620 0.000 1.00 1.00
+ATOM 5 X RES 4 6.701 0.695 0.000 1.00 1.00
+ATOM 6 X RES 5 6.387 -1.256 0.000 1.00 1.00
+ATOM 7 X RES 6 5.922 -0.220 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7440 c1.moment-3=1.2974 mds.1=0.0906 mds.2=-0.0008
+ATOM 1 X RES 0 7.473 -1.390 0.000 1.00 1.00
+ATOM 2 X RES 1 7.819 0.485 0.000 1.00 1.00
+ATOM 3 X RES 2 7.065 -0.364 0.000 1.00 1.00
+ATOM 4 X RES 3 8.243 -0.628 0.000 1.00 1.00
+ATOM 5 X RES 4 6.691 0.707 0.000 1.00 1.00
+ATOM 6 X RES 5 6.374 -1.257 0.000 1.00 1.00
+ATOM 7 X RES 6 5.945 -0.199 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7382 c1.moment-3=1.2780 mds.1=0.0706 mds.2=0.0025
+ATOM 1 X RES 0 7.457 -1.376 0.000 1.00 1.00
+ATOM 2 X RES 1 7.832 0.498 0.000 1.00 1.00
+ATOM 3 X RES 2 7.037 -0.342 0.000 1.00 1.00
+ATOM 4 X RES 3 8.239 -0.613 0.000 1.00 1.00
+ATOM 5 X RES 4 6.681 0.716 0.000 1.00 1.00
+ATOM 6 X RES 5 6.361 -1.246 0.000 1.00 1.00
+ATOM 7 X RES 6 5.979 -0.170 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7352 c1.moment-3=1.2741 mds.1=0.0664 mds.2=0.0050
+ATOM 1 X RES 0 7.449 -1.368 0.000 1.00 1.00
+ATOM 2 X RES 1 7.842 0.502 0.000 1.00 1.00
+ATOM 3 X RES 2 7.030 -0.320 0.000 1.00 1.00
+ATOM 4 X RES 3 8.222 -0.583 0.000 1.00 1.00
+ATOM 5 X RES 4 6.687 0.720 0.000 1.00 1.00
+ATOM 6 X RES 5 6.344 -1.235 0.000 1.00 1.00
+ATOM 7 X RES 6 6.004 -0.140 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7412 c1.moment-3=1.2972 mds.1=0.0901 mds.2=0.0019
+ATOM 1 X RES 0 7.445 -1.368 0.000 1.00 1.00
+ATOM 2 X RES 1 7.847 0.497 0.000 1.00 1.00
+ATOM 3 X RES 2 7.052 -0.306 0.000 1.00 1.00
+ATOM 4 X RES 3 8.205 -0.546 0.000 1.00 1.00
+ATOM 5 X RES 4 6.705 0.724 0.000 1.00 1.00
+ATOM 6 X RES 5 6.330 -1.210 0.000 1.00 1.00
+ATOM 7 X RES 6 6.007 -0.114 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7467 c1.moment-3=1.3125 mds.1=0.1059 mds.2=-0.0015
+ATOM 1 X RES 0 7.441 -1.365 0.000 1.00 1.00
+ATOM 2 X RES 1 7.845 0.489 0.000 1.00 1.00
+ATOM 3 X RES 2 7.095 -0.304 0.000 1.00 1.00
+ATOM 4 X RES 3 8.194 -0.510 0.000 1.00 1.00
+ATOM 5 X RES 4 6.730 0.735 0.000 1.00 1.00
+ATOM 6 X RES 5 6.321 -1.177 0.000 1.00 1.00
+ATOM 7 X RES 6 5.999 -0.092 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7428 c1.moment-3=1.2986 mds.1=0.0917 mds.2=0.0006
+ATOM 1 X RES 0 7.439 -1.348 0.000 1.00 1.00
+ATOM 2 X RES 1 7.836 0.497 0.000 1.00 1.00
+ATOM 3 X RES 2 7.130 -0.307 0.000 1.00 1.00
+ATOM 4 X RES 3 8.191 -0.489 0.000 1.00 1.00
+ATOM 5 X RES 4 6.760 0.744 0.000 1.00 1.00
+ATOM 6 X RES 5 6.316 -1.145 0.000 1.00 1.00
+ATOM 7 X RES 6 5.994 -0.072 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7407 c1.moment-3=1.2948 mds.1=0.0876 mds.2=0.0021
+ATOM 1 X RES 0 7.440 -1.328 0.000 1.00 1.00
+ATOM 2 X RES 1 7.824 0.527 0.000 1.00 1.00
+ATOM 3 X RES 2 7.140 -0.316 0.000 1.00 1.00
+ATOM 4 X RES 3 8.207 -0.495 0.000 1.00 1.00
+ATOM 5 X RES 4 6.792 0.756 0.000 1.00 1.00
+ATOM 6 X RES 5 6.316 -1.109 0.000 1.00 1.00
+ATOM 7 X RES 6 6.000 -0.043 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7446 c1.moment-3=1.3076 mds.1=0.1008 mds.2=-0.0001
+ATOM 1 X RES 0 7.459 -1.324 0.000 1.00 1.00
+ATOM 2 X RES 1 7.828 0.569 0.000 1.00 1.00
+ATOM 3 X RES 2 7.120 -0.317 0.000 1.00 1.00
+ATOM 4 X RES 3 8.234 -0.507 0.000 1.00 1.00
+ATOM 5 X RES 4 6.808 0.768 0.000 1.00 1.00
+ATOM 6 X RES 5 6.325 -1.080 0.000 1.00 1.00
+ATOM 7 X RES 6 6.012 -0.010 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7452 c1.moment-3=1.3022 mds.1=0.0955 mds.2=-0.0014
+ATOM 1 X RES 0 7.478 -1.336 0.000 1.00 1.00
+ATOM 2 X RES 1 7.854 0.603 0.000 1.00 1.00
+ATOM 3 X RES 2 7.104 -0.299 0.000 1.00 1.00
+ATOM 4 X RES 3 8.259 -0.513 0.000 1.00 1.00
+ATOM 5 X RES 4 6.799 0.776 0.000 1.00 1.00
+ATOM 6 X RES 5 6.334 -1.062 0.000 1.00 1.00
+ATOM 7 X RES 6 6.025 0.024 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7444 c1.moment-3=1.2925 mds.1=0.0858 mds.2=-0.0018
+ATOM 1 X RES 0 7.492 -1.338 0.000 1.00 1.00
+ATOM 2 X RES 1 7.891 0.618 0.000 1.00 1.00
+ATOM 3 X RES 2 7.107 -0.270 0.000 1.00 1.00
+ATOM 4 X RES 3 8.279 -0.510 0.000 1.00 1.00
+ATOM 5 X RES 4 6.796 0.783 0.000 1.00 1.00
+ATOM 6 X RES 5 6.340 -1.043 0.000 1.00 1.00
+ATOM 7 X RES 6 6.038 0.036 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7436 c1.moment-3=1.2963 mds.1=0.0894 mds.2=-0.0005
+ATOM 1 X RES 0 7.505 -1.333 0.000 1.00 1.00
+ATOM 2 X RES 1 7.925 0.610 0.000 1.00 1.00
+ATOM 3 X RES 2 7.126 -0.244 0.000 1.00 1.00
+ATOM 4 X RES 3 8.287 -0.505 0.000 1.00 1.00
+ATOM 5 X RES 4 6.803 0.800 0.000 1.00 1.00
+ATOM 6 X RES 5 6.351 -1.027 0.000 1.00 1.00
+ATOM 7 X RES 6 6.034 0.042 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7420 c1.moment-3=1.2992 mds.1=0.0922 mds.2=0.0014
+ATOM 1 X RES 0 7.512 -1.321 0.000 1.00 1.00
+ATOM 2 X RES 1 7.953 0.601 0.000 1.00 1.00
+ATOM 3 X RES 2 7.150 -0.225 0.000 1.00 1.00
+ATOM 4 X RES 3 8.288 -0.504 0.000 1.00 1.00
+ATOM 5 X RES 4 6.819 0.819 0.000 1.00 1.00
+ATOM 6 X RES 5 6.381 -1.021 0.000 1.00 1.00
+ATOM 7 X RES 6 6.022 0.042 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7423 c1.moment-3=1.2987 mds.1=0.0917 mds.2=0.0010
+ATOM 1 X RES 0 7.517 -1.305 0.000 1.00 1.00
+ATOM 2 X RES 1 7.968 0.575 0.000 1.00 1.00
+ATOM 3 X RES 2 7.170 -0.210 0.000 1.00 1.00
+ATOM 4 X RES 3 8.284 -0.491 0.000 1.00 1.00
+ATOM 5 X RES 4 6.842 0.838 0.000 1.00 1.00
+ATOM 6 X RES 5 6.418 -1.022 0.000 1.00 1.00
+ATOM 7 X RES 6 6.011 0.044 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7477 c1.moment-3=1.2989 mds.1=0.0925 mds.2=-0.0043
+ATOM 1 X RES 0 7.524 -1.282 0.000 1.00 1.00
+ATOM 2 X RES 1 7.977 0.545 0.000 1.00 1.00
+ATOM 3 X RES 2 7.188 -0.198 0.000 1.00 1.00
+ATOM 4 X RES 3 8.281 -0.468 0.000 1.00 1.00
+ATOM 5 X RES 4 6.870 0.869 0.000 1.00 1.00
+ATOM 6 X RES 5 6.454 -1.031 0.000 1.00 1.00
+ATOM 7 X RES 6 6.014 0.045 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7541 c1.moment-3=1.3023 mds.1=0.0967 mds.2=-0.0102
+ATOM 1 X RES 0 7.531 -1.257 0.000 1.00 1.00
+ATOM 2 X RES 1 7.983 0.544 0.000 1.00 1.00
+ATOM 3 X RES 2 7.195 -0.188 0.000 1.00 1.00
+ATOM 4 X RES 3 8.282 -0.455 0.000 1.00 1.00
+ATOM 5 X RES 4 6.903 0.893 0.000 1.00 1.00
+ATOM 6 X RES 5 6.477 -1.037 0.000 1.00 1.00
+ATOM 7 X RES 6 6.025 0.039 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7548 c1.moment-3=1.3129 mds.1=0.1073 mds.2=-0.0096
+ATOM 1 X RES 0 7.548 -1.249 0.000 1.00 1.00
+ATOM 2 X RES 1 7.990 0.578 0.000 1.00 1.00
+ATOM 3 X RES 2 7.186 -0.190 0.000 1.00 1.00
+ATOM 4 X RES 3 8.296 -0.462 0.000 1.00 1.00
+ATOM 5 X RES 4 6.927 0.908 0.000 1.00 1.00
+ATOM 6 X RES 5 6.489 -1.035 0.000 1.00 1.00
+ATOM 7 X RES 6 6.051 0.028 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7499 c1.moment-3=1.3126 mds.1=0.1065 mds.2=-0.0047
+ATOM 1 X RES 0 7.569 -1.251 0.000 1.00 1.00
+ATOM 2 X RES 1 7.995 0.632 0.000 1.00 1.00
+ATOM 3 X RES 2 7.180 -0.198 0.000 1.00 1.00
+ATOM 4 X RES 3 8.309 -0.466 0.000 1.00 1.00
+ATOM 5 X RES 4 6.950 0.916 0.000 1.00 1.00
+ATOM 6 X RES 5 6.487 -1.033 0.000 1.00 1.00
+ATOM 7 X RES 6 6.081 0.013 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7439 c1.moment-3=1.3003 mds.1=0.0935 mds.2=-0.0003
+ATOM 1 X RES 0 7.592 -1.260 0.000 1.00 1.00
+ATOM 2 X RES 1 8.010 0.678 0.000 1.00 1.00
+ATOM 3 X RES 2 7.180 -0.203 0.000 1.00 1.00
+ATOM 4 X RES 3 8.313 -0.461 0.000 1.00 1.00
+ATOM 5 X RES 4 6.957 0.918 0.000 1.00 1.00
+ATOM 6 X RES 5 6.478 -1.043 0.000 1.00 1.00
+ATOM 7 X RES 6 6.103 -0.007 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7353 c1.moment-3=1.2745 mds.1=0.0668 mds.2=0.0049
+ATOM 1 X RES 0 7.606 -1.282 0.000 1.00 1.00
+ATOM 2 X RES 1 8.037 0.708 0.000 1.00 1.00
+ATOM 3 X RES 2 7.188 -0.200 0.000 1.00 1.00
+ATOM 4 X RES 3 8.314 -0.454 0.000 1.00 1.00
+ATOM 5 X RES 4 6.943 0.922 0.000 1.00 1.00
+ATOM 6 X RES 5 6.474 -1.061 0.000 1.00 1.00
+ATOM 7 X RES 6 6.127 -0.022 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7284 c1.moment-3=1.2494 mds.1=0.0411 mds.2=0.0087
+ATOM 1 X RES 0 7.615 -1.306 0.000 1.00 1.00
+ATOM 2 X RES 1 8.064 0.731 0.000 1.00 1.00
+ATOM 3 X RES 2 7.209 -0.195 0.000 1.00 1.00
+ATOM 4 X RES 3 8.309 -0.432 0.000 1.00 1.00
+ATOM 5 X RES 4 6.926 0.919 0.000 1.00 1.00
+ATOM 6 X RES 5 6.475 -1.082 0.000 1.00 1.00
+ATOM 7 X RES 6 6.156 -0.026 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7242 c1.moment-3=1.2352 mds.1=0.0264 mds.2=0.0110
+ATOM 1 X RES 0 7.609 -1.326 0.000 1.00 1.00
+ATOM 2 X RES 1 8.078 0.743 0.000 1.00 1.00
+ATOM 3 X RES 2 7.245 -0.196 0.000 1.00 1.00
+ATOM 4 X RES 3 8.306 -0.400 0.000 1.00 1.00
+ATOM 5 X RES 4 6.912 0.912 0.000 1.00 1.00
+ATOM 6 X RES 5 6.485 -1.108 0.000 1.00 1.00
+ATOM 7 X RES 6 6.181 -0.017 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7226 c1.moment-3=1.2344 mds.1=0.0254 mds.2=0.0125
+ATOM 1 X RES 0 7.596 -1.342 0.000 1.00 1.00
+ATOM 2 X RES 1 8.082 0.735 0.000 1.00 1.00
+ATOM 3 X RES 2 7.286 -0.196 0.000 1.00 1.00
+ATOM 4 X RES 3 8.310 -0.369 0.000 1.00 1.00
+ATOM 5 X RES 4 6.906 0.899 0.000 1.00 1.00
+ATOM 6 X RES 5 6.492 -1.124 0.000 1.00 1.00
+ATOM 7 X RES 6 6.197 -0.007 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7297 c1.moment-3=1.2586 mds.1=0.0503 mds.2=0.0085
+ATOM 1 X RES 0 7.578 -1.353 0.000 1.00 1.00
+ATOM 2 X RES 1 8.085 0.710 0.000 1.00 1.00
+ATOM 3 X RES 2 7.301 -0.193 0.000 1.00 1.00
+ATOM 4 X RES 3 8.336 -0.355 0.000 1.00 1.00
+ATOM 5 X RES 4 6.909 0.880 0.000 1.00 1.00
+ATOM 6 X RES 5 6.513 -1.127 0.000 1.00 1.00
+ATOM 7 X RES 6 6.208 -0.006 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7419 c1.moment-3=1.2925 mds.1=0.0855 mds.2=0.0007
+ATOM 1 X RES 0 7.563 -1.352 0.000 1.00 1.00
+ATOM 2 X RES 1 8.071 0.686 0.000 1.00 1.00
+ATOM 3 X RES 2 7.295 -0.190 0.000 1.00 1.00
+ATOM 4 X RES 3 8.377 -0.365 0.000 1.00 1.00
+ATOM 5 X RES 4 6.913 0.858 0.000 1.00 1.00
+ATOM 6 X RES 5 6.537 -1.123 0.000 1.00 1.00
+ATOM 7 X RES 6 6.219 -0.009 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7469 c1.moment-3=1.3039 mds.1=0.0975 mds.2=-0.0028
+ATOM 1 X RES 0 7.575 -1.338 0.000 1.00 1.00
+ATOM 2 X RES 1 8.056 0.662 0.000 1.00 1.00
+ATOM 3 X RES 2 7.283 -0.193 0.000 1.00 1.00
+ATOM 4 X RES 3 8.413 -0.390 0.000 1.00 1.00
+ATOM 5 X RES 4 6.921 0.840 0.000 1.00 1.00
+ATOM 6 X RES 5 6.549 -1.112 0.000 1.00 1.00
+ATOM 7 X RES 6 6.223 -0.006 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7477 c1.moment-3=1.3047 mds.1=0.0983 mds.2=-0.0035
+ATOM 1 X RES 0 7.610 -1.312 0.000 1.00 1.00
+ATOM 2 X RES 1 8.036 0.647 0.000 1.00 1.00
+ATOM 3 X RES 2 7.286 -0.205 0.000 1.00 1.00
+ATOM 4 X RES 3 8.445 -0.419 0.000 1.00 1.00
+ATOM 5 X RES 4 6.935 0.822 0.000 1.00 1.00
+ATOM 6 X RES 5 6.549 -1.086 0.000 1.00 1.00
+ATOM 7 X RES 6 6.219 -0.006 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7487 c1.moment-3=1.3059 mds.1=0.0997 mds.2=-0.0044
+ATOM 1 X RES 0 7.651 -1.280 0.000 1.00 1.00
+ATOM 2 X RES 1 8.012 0.633 0.000 1.00 1.00
+ATOM 3 X RES 2 7.309 -0.233 0.000 1.00 1.00
+ATOM 4 X RES 3 8.478 -0.452 0.000 1.00 1.00
+ATOM 5 X RES 4 6.952 0.809 0.000 1.00 1.00
+ATOM 6 X RES 5 6.544 -1.052 0.000 1.00 1.00
+ATOM 7 X RES 6 6.208 -0.018 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7449 c1.moment-3=1.2944 mds.1=0.0877 mds.2=-0.0021
+ATOM 1 X RES 0 7.699 -1.256 0.000 1.00 1.00
+ATOM 2 X RES 1 7.988 0.616 0.000 1.00 1.00
+ATOM 3 X RES 2 7.335 -0.262 0.000 1.00 1.00
+ATOM 4 X RES 3 8.503 -0.482 0.000 1.00 1.00
+ATOM 5 X RES 4 6.957 0.805 0.000 1.00 1.00
+ATOM 6 X RES 5 6.547 -1.024 0.000 1.00 1.00
+ATOM 7 X RES 6 6.184 -0.034 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7328 c1.moment-3=1.2580 mds.1=0.0501 mds.2=0.0053
+ATOM 1 X RES 0 7.743 -1.245 0.000 1.00 1.00
+ATOM 2 X RES 1 7.979 0.594 0.000 1.00 1.00
+ATOM 3 X RES 2 7.364 -0.273 0.000 1.00 1.00
+ATOM 4 X RES 3 8.532 -0.499 0.000 1.00 1.00
+ATOM 5 X RES 4 6.940 0.808 0.000 1.00 1.00
+ATOM 6 X RES 5 6.558 -1.017 0.000 1.00 1.00
+ATOM 7 X RES 6 6.152 -0.050 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7192 c1.moment-3=1.2197 mds.1=0.0104 mds.2=0.0140
+ATOM 1 X RES 0 7.787 -1.265 0.000 1.00 1.00
+ATOM 2 X RES 1 7.989 0.581 0.000 1.00 1.00
+ATOM 3 X RES 2 7.383 -0.266 0.000 1.00 1.00
+ATOM 4 X RES 3 8.562 -0.495 0.000 1.00 1.00
+ATOM 5 X RES 4 6.908 0.802 0.000 1.00 1.00
+ATOM 6 X RES 5 6.582 -1.031 0.000 1.00 1.00
+ATOM 7 X RES 6 6.126 -0.053 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7074 c1.moment-3=1.1907 mds.1=-0.0199 mds.2=0.0221
+ATOM 1 X RES 0 7.826 -1.297 0.000 1.00 1.00
+ATOM 2 X RES 1 8.011 0.584 0.000 1.00 1.00
+ATOM 3 X RES 2 7.392 -0.262 0.000 1.00 1.00
+ATOM 4 X RES 3 8.582 -0.477 0.000 1.00 1.00
+ATOM 5 X RES 4 6.873 0.793 0.000 1.00 1.00
+ATOM 6 X RES 5 6.620 -1.060 0.000 1.00 1.00
+ATOM 7 X RES 6 6.107 -0.045 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6990 c1.moment-3=1.1698 mds.1=-0.0416 mds.2=0.0277
+ATOM 1 X RES 0 7.859 -1.339 0.000 1.00 1.00
+ATOM 2 X RES 1 8.037 0.601 0.000 1.00 1.00
+ATOM 3 X RES 2 7.388 -0.278 0.000 1.00 1.00
+ATOM 4 X RES 3 8.602 -0.455 0.000 1.00 1.00
+ATOM 5 X RES 4 6.842 0.778 0.000 1.00 1.00
+ATOM 6 X RES 5 6.665 -1.090 0.000 1.00 1.00
+ATOM 7 X RES 6 6.092 -0.038 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6895 c1.moment-3=1.1436 mds.1=-0.0688 mds.2=0.0338
+ATOM 1 X RES 0 7.888 -1.381 0.000 1.00 1.00
+ATOM 2 X RES 1 8.061 0.619 0.000 1.00 1.00
+ATOM 3 X RES 2 7.381 -0.300 0.000 1.00 1.00
+ATOM 4 X RES 3 8.625 -0.429 0.000 1.00 1.00
+ATOM 5 X RES 4 6.818 0.755 0.000 1.00 1.00
+ATOM 6 X RES 5 6.701 -1.120 0.000 1.00 1.00
+ATOM 7 X RES 6 6.081 -0.039 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6858 c1.moment-3=1.1269 mds.1=-0.0858 mds.2=0.0354
+ATOM 1 X RES 0 7.903 -1.412 0.000 1.00 1.00
+ATOM 2 X RES 1 8.073 0.629 0.000 1.00 1.00
+ATOM 3 X RES 2 7.394 -0.316 0.000 1.00 1.00
+ATOM 4 X RES 3 8.639 -0.403 0.000 1.00 1.00
+ATOM 5 X RES 4 6.811 0.729 0.000 1.00 1.00
+ATOM 6 X RES 5 6.726 -1.150 0.000 1.00 1.00
+ATOM 7 X RES 6 6.075 -0.049 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6894 c1.moment-3=1.1226 mds.1=-0.0897 mds.2=0.0313
+ATOM 1 X RES 0 7.909 -1.428 0.000 1.00 1.00
+ATOM 2 X RES 1 8.074 0.635 0.000 1.00 1.00
+ATOM 3 X RES 2 7.416 -0.315 0.000 1.00 1.00
+ATOM 4 X RES 3 8.643 -0.378 0.000 1.00 1.00
+ATOM 5 X RES 4 6.813 0.699 0.000 1.00 1.00
+ATOM 6 X RES 5 6.743 -1.182 0.000 1.00 1.00
+ATOM 7 X RES 6 6.066 -0.076 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6950 c1.moment-3=1.1195 mds.1=-0.0920 mds.2=0.0254
+ATOM 1 X RES 0 7.918 -1.433 0.000 1.00 1.00
+ATOM 2 X RES 1 8.076 0.635 0.000 1.00 1.00
+ATOM 3 X RES 2 7.443 -0.300 0.000 1.00 1.00
+ATOM 4 X RES 3 8.639 -0.350 0.000 1.00 1.00
+ATOM 5 X RES 4 6.829 0.664 0.000 1.00 1.00
+ATOM 6 X RES 5 6.759 -1.213 0.000 1.00 1.00
+ATOM 7 X RES 6 6.066 -0.121 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6945 c1.moment-3=1.0946 mds.1=-0.1168 mds.2=0.0227
+ATOM 1 X RES 0 7.937 -1.421 0.000 1.00 1.00
+ATOM 2 X RES 1 8.067 0.637 0.000 1.00 1.00
+ATOM 3 X RES 2 7.477 -0.285 0.000 1.00 1.00
+ATOM 4 X RES 3 8.633 -0.321 0.000 1.00 1.00
+ATOM 5 X RES 4 6.852 0.634 0.000 1.00 1.00
+ATOM 6 X RES 5 6.780 -1.236 0.000 1.00 1.00
+ATOM 7 X RES 6 6.072 -0.171 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6910 c1.moment-3=1.0669 mds.1=-0.1447 mds.2=0.0227
+ATOM 1 X RES 0 7.956 -1.394 0.000 1.00 1.00
+ATOM 2 X RES 1 8.045 0.652 0.000 1.00 1.00
+ATOM 3 X RES 2 7.507 -0.279 0.000 1.00 1.00
+ATOM 4 X RES 3 8.624 -0.302 0.000 1.00 1.00
+ATOM 5 X RES 4 6.874 0.599 0.000 1.00 1.00
+ATOM 6 X RES 5 6.800 -1.248 0.000 1.00 1.00
+ATOM 7 X RES 6 6.084 -0.220 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6892 c1.moment-3=1.0481 mds.1=-0.1636 mds.2=0.0221
+ATOM 1 X RES 0 7.971 -1.361 0.000 1.00 1.00
+ATOM 2 X RES 1 8.022 0.675 0.000 1.00 1.00
+ATOM 3 X RES 2 7.541 -0.297 0.000 1.00 1.00
+ATOM 4 X RES 3 8.615 -0.297 0.000 1.00 1.00
+ATOM 5 X RES 4 6.895 0.557 0.000 1.00 1.00
+ATOM 6 X RES 5 6.826 -1.242 0.000 1.00 1.00
+ATOM 7 X RES 6 6.106 -0.264 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6953 c1.moment-3=1.0650 mds.1=-0.1461 mds.2=0.0182
+ATOM 1 X RES 0 7.989 -1.322 0.000 1.00 1.00
+ATOM 2 X RES 1 8.004 0.700 0.000 1.00 1.00
+ATOM 3 X RES 2 7.558 -0.334 0.000 1.00 1.00
+ATOM 4 X RES 3 8.617 -0.298 0.000 1.00 1.00
+ATOM 5 X RES 4 6.915 0.527 0.000 1.00 1.00
+ATOM 6 X RES 5 6.866 -1.235 0.000 1.00 1.00
+ATOM 7 X RES 6 6.142 -0.310 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7027 c1.moment-3=1.0891 mds.1=-0.1212 mds.2=0.0139
+ATOM 1 X RES 0 8.015 -1.297 0.000 1.00 1.00
+ATOM 2 X RES 1 7.986 0.722 0.000 1.00 1.00
+ATOM 3 X RES 2 7.559 -0.367 0.000 1.00 1.00
+ATOM 4 X RES 3 8.626 -0.301 0.000 1.00 1.00
+ATOM 5 X RES 4 6.922 0.501 0.000 1.00 1.00
+ATOM 6 X RES 5 6.902 -1.230 0.000 1.00 1.00
+ATOM 7 X RES 6 6.179 -0.349 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7164 c1.moment-3=1.1314 mds.1=-0.0775 mds.2=0.0056
+ATOM 1 X RES 0 8.052 -1.296 0.000 1.00 1.00
+ATOM 2 X RES 1 7.974 0.730 0.000 1.00 1.00
+ATOM 3 X RES 2 7.554 -0.372 0.000 1.00 1.00
+ATOM 4 X RES 3 8.632 -0.300 0.000 1.00 1.00
+ATOM 5 X RES 4 6.912 0.472 0.000 1.00 1.00
+ATOM 6 X RES 5 6.926 -1.225 0.000 1.00 1.00
+ATOM 7 X RES 6 6.223 -0.392 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7358 c1.moment-3=1.2063 mds.1=-0.0008 mds.2=-0.0041
+ATOM 1 X RES 0 8.092 -1.309 0.000 1.00 1.00
+ATOM 2 X RES 1 7.957 0.722 0.000 1.00 1.00
+ATOM 3 X RES 2 7.545 -0.348 0.000 1.00 1.00
+ATOM 4 X RES 3 8.633 -0.296 0.000 1.00 1.00
+ATOM 5 X RES 4 6.892 0.459 0.000 1.00 1.00
+ATOM 6 X RES 5 6.944 -1.233 0.000 1.00 1.00
+ATOM 7 X RES 6 6.283 -0.434 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7415 c1.moment-3=1.2537 mds.1=0.0469 mds.2=-0.0038
+ATOM 1 X RES 0 8.134 -1.325 0.000 1.00 1.00
+ATOM 2 X RES 1 7.936 0.698 0.000 1.00 1.00
+ATOM 3 X RES 2 7.552 -0.332 0.000 1.00 1.00
+ATOM 4 X RES 3 8.634 -0.299 0.000 1.00 1.00
+ATOM 5 X RES 4 6.860 0.465 0.000 1.00 1.00
+ATOM 6 X RES 5 6.980 -1.263 0.000 1.00 1.00
+ATOM 7 X RES 6 6.338 -0.460 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7419 c1.moment-3=1.2840 mds.1=0.0771 mds.2=-0.0004
+ATOM 1 X RES 0 8.172 -1.338 0.000 1.00 1.00
+ATOM 2 X RES 1 7.926 0.675 0.000 1.00 1.00
+ATOM 3 X RES 2 7.560 -0.336 0.000 1.00 1.00
+ATOM 4 X RES 3 8.642 -0.310 0.000 1.00 1.00
+ATOM 5 X RES 4 6.832 0.485 0.000 1.00 1.00
+ATOM 6 X RES 5 7.031 -1.319 0.000 1.00 1.00
+ATOM 7 X RES 6 6.386 -0.467 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7428 c1.moment-3=1.2986 mds.1=0.0917 mds.2=0.0005
+ATOM 1 X RES 0 8.193 -1.352 0.000 1.00 1.00
+ATOM 2 X RES 1 7.927 0.662 0.000 1.00 1.00
+ATOM 3 X RES 2 7.561 -0.363 0.000 1.00 1.00
+ATOM 4 X RES 3 8.654 -0.317 0.000 1.00 1.00
+ATOM 5 X RES 4 6.813 0.525 0.000 1.00 1.00
+ATOM 6 X RES 5 7.093 -1.381 0.000 1.00 1.00
+ATOM 7 X RES 6 6.434 -0.475 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7359 c1.moment-3=1.2732 mds.1=0.0656 mds.2=0.0042
+ATOM 1 X RES 0 8.207 -1.366 0.000 1.00 1.00
+ATOM 2 X RES 1 7.930 0.651 0.000 1.00 1.00
+ATOM 3 X RES 2 7.564 -0.403 0.000 1.00 1.00
+ATOM 4 X RES 3 8.669 -0.312 0.000 1.00 1.00
+ATOM 5 X RES 4 6.806 0.573 0.000 1.00 1.00
+ATOM 6 X RES 5 7.145 -1.437 0.000 1.00 1.00
+ATOM 7 X RES 6 6.480 -0.486 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7200 c1.moment-3=1.2057 mds.1=-0.0034 mds.2=0.0115
+ATOM 1 X RES 0 8.236 -1.375 0.000 1.00 1.00
+ATOM 2 X RES 1 7.929 0.642 0.000 1.00 1.00
+ATOM 3 X RES 2 7.572 -0.444 0.000 1.00 1.00
+ATOM 4 X RES 3 8.687 -0.305 0.000 1.00 1.00
+ATOM 5 X RES 4 6.808 0.617 0.000 1.00 1.00
+ATOM 6 X RES 5 7.180 -1.482 0.000 1.00 1.00
+ATOM 7 X RES 6 6.525 -0.510 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7064 c1.moment-3=1.1200 mds.1=-0.0901 mds.2=0.0141
+ATOM 1 X RES 0 8.263 -1.369 0.000 1.00 1.00
+ATOM 2 X RES 1 7.940 0.632 0.000 1.00 1.00
+ATOM 3 X RES 2 7.603 -0.478 0.000 1.00 1.00
+ATOM 4 X RES 3 8.702 -0.299 0.000 1.00 1.00
+ATOM 5 X RES 4 6.817 0.660 0.000 1.00 1.00
+ATOM 6 X RES 5 7.197 -1.511 0.000 1.00 1.00
+ATOM 7 X RES 6 6.554 -0.543 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7024 c1.moment-3=1.0315 mds.1=-0.1784 mds.2=0.0069
+ATOM 1 X RES 0 8.291 -1.358 0.000 1.00 1.00
+ATOM 2 X RES 1 7.948 0.609 0.000 1.00 1.00
+ATOM 3 X RES 2 7.652 -0.498 0.000 1.00 1.00
+ATOM 4 X RES 3 8.717 -0.285 0.000 1.00 1.00
+ATOM 5 X RES 4 6.829 0.696 0.000 1.00 1.00
+ATOM 6 X RES 5 7.199 -1.530 0.000 1.00 1.00
+ATOM 7 X RES 6 6.571 -0.574 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7109 c1.moment-3=0.9832 mds.1=-0.2253 mds.2=-0.0077
+ATOM 1 X RES 0 8.329 -1.372 0.000 1.00 1.00
+ATOM 2 X RES 1 7.966 0.582 0.000 1.00 1.00
+ATOM 3 X RES 2 7.695 -0.503 0.000 1.00 1.00
+ATOM 4 X RES 3 8.740 -0.266 0.000 1.00 1.00
+ATOM 5 X RES 4 6.846 0.720 0.000 1.00 1.00
+ATOM 6 X RES 5 7.203 -1.537 0.000 1.00 1.00
+ATOM 7 X RES 6 6.585 -0.607 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7264 c1.moment-3=0.9692 mds.1=-0.2372 mds.2=-0.0248
+ATOM 1 X RES 0 8.368 -1.403 0.000 1.00 1.00
+ATOM 2 X RES 1 7.990 0.559 0.000 1.00 1.00
+ATOM 3 X RES 2 7.728 -0.502 0.000 1.00 1.00
+ATOM 4 X RES 3 8.769 -0.241 0.000 1.00 1.00
+ATOM 5 X RES 4 6.868 0.737 0.000 1.00 1.00
+ATOM 6 X RES 5 7.218 -1.535 0.000 1.00 1.00
+ATOM 7 X RES 6 6.597 -0.639 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7456 c1.moment-3=0.9624 mds.1=-0.2415 mds.2=-0.0448
+ATOM 1 X RES 0 8.400 -1.434 0.000 1.00 1.00
+ATOM 2 X RES 1 8.017 0.538 0.000 1.00 1.00
+ATOM 3 X RES 2 7.742 -0.506 0.000 1.00 1.00
+ATOM 4 X RES 3 8.811 -0.219 0.000 1.00 1.00
+ATOM 5 X RES 4 6.882 0.754 0.000 1.00 1.00
+ATOM 6 X RES 5 7.243 -1.524 0.000 1.00 1.00
+ATOM 7 X RES 6 6.615 -0.662 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7529 c1.moment-3=0.9466 mds.1=-0.2562 mds.2=-0.0539
+ATOM 1 X RES 0 8.431 -1.461 0.000 1.00 1.00
+ATOM 2 X RES 1 8.046 0.536 0.000 1.00 1.00
+ATOM 3 X RES 2 7.746 -0.523 0.000 1.00 1.00
+ATOM 4 X RES 3 8.848 -0.212 0.000 1.00 1.00
+ATOM 5 X RES 4 6.892 0.763 0.000 1.00 1.00
+ATOM 6 X RES 5 7.274 -1.518 0.000 1.00 1.00
+ATOM 7 X RES 6 6.636 -0.673 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7381 c1.moment-3=0.9144 mds.1=-0.2901 mds.2=-0.0433
+ATOM 1 X RES 0 8.459 -1.475 0.000 1.00 1.00
+ATOM 2 X RES 1 8.072 0.540 0.000 1.00 1.00
+ATOM 3 X RES 2 7.751 -0.545 0.000 1.00 1.00
+ATOM 4 X RES 3 8.884 -0.220 0.000 1.00 1.00
+ATOM 5 X RES 4 6.904 0.765 0.000 1.00 1.00
+ATOM 6 X RES 5 7.313 -1.527 0.000 1.00 1.00
+ATOM 7 X RES 6 6.655 -0.658 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7130 c1.moment-3=0.8902 mds.1=-0.3173 mds.2=-0.0215
+ATOM 1 X RES 0 8.488 -1.477 0.000 1.00 1.00
+ATOM 2 X RES 1 8.088 0.550 0.000 1.00 1.00
+ATOM 3 X RES 2 7.774 -0.560 0.000 1.00 1.00
+ATOM 4 X RES 3 8.912 -0.230 0.000 1.00 1.00
+ATOM 5 X RES 4 6.919 0.761 0.000 1.00 1.00
+ATOM 6 X RES 5 7.356 -1.553 0.000 1.00 1.00
+ATOM 7 X RES 6 6.670 -0.629 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6829 c1.moment-3=0.8996 mds.1=-0.3117 mds.2=0.0096
+ATOM 1 X RES 0 8.516 -1.476 0.000 1.00 1.00
+ATOM 2 X RES 1 8.095 0.562 0.000 1.00 1.00
+ATOM 3 X RES 2 7.797 -0.570 0.000 1.00 1.00
+ATOM 4 X RES 3 8.935 -0.247 0.000 1.00 1.00
+ATOM 5 X RES 4 6.947 0.749 0.000 1.00 1.00
+ATOM 6 X RES 5 7.394 -1.589 0.000 1.00 1.00
+ATOM 7 X RES 6 6.673 -0.590 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6651 c1.moment-3=0.9352 mds.1=-0.2787 mds.2=0.0317
+ATOM 1 X RES 0 8.541 -1.469 0.000 1.00 1.00
+ATOM 2 X RES 1 8.096 0.560 0.000 1.00 1.00
+ATOM 3 X RES 2 7.813 -0.581 0.000 1.00 1.00
+ATOM 4 X RES 3 8.950 -0.272 0.000 1.00 1.00
+ATOM 5 X RES 4 6.991 0.726 0.000 1.00 1.00
+ATOM 6 X RES 5 7.430 -1.616 0.000 1.00 1.00
+ATOM 7 X RES 6 6.674 -0.550 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6656 c1.moment-3=0.9823 mds.1=-0.2319 mds.2=0.0372
+ATOM 1 X RES 0 8.560 -1.457 0.000 1.00 1.00
+ATOM 2 X RES 1 8.098 0.551 0.000 1.00 1.00
+ATOM 3 X RES 2 7.833 -0.586 0.000 1.00 1.00
+ATOM 4 X RES 3 8.961 -0.300 0.000 1.00 1.00
+ATOM 5 X RES 4 7.039 0.700 0.000 1.00 1.00
+ATOM 6 X RES 5 7.461 -1.639 0.000 1.00 1.00
+ATOM 7 X RES 6 6.680 -0.510 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6776 c1.moment-3=1.0233 mds.1=-0.1897 mds.2=0.0305
+ATOM 1 X RES 0 8.573 -1.439 0.000 1.00 1.00
+ATOM 2 X RES 1 8.109 0.537 0.000 1.00 1.00
+ATOM 3 X RES 2 7.854 -0.591 0.000 1.00 1.00
+ATOM 4 X RES 3 8.970 -0.329 0.000 1.00 1.00
+ATOM 5 X RES 4 7.077 0.668 0.000 1.00 1.00
+ATOM 6 X RES 5 7.494 -1.659 0.000 1.00 1.00
+ATOM 7 X RES 6 6.693 -0.457 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.6975 c1.moment-3=1.0515 mds.1=-0.1592 mds.2=0.0142
+ATOM 1 X RES 0 8.598 -1.408 0.000 1.00 1.00
+ATOM 2 X RES 1 8.147 0.516 0.000 1.00 1.00
+ATOM 3 X RES 2 7.874 -0.594 0.000 1.00 1.00
+ATOM 4 X RES 3 8.980 -0.356 0.000 1.00 1.00
+ATOM 5 X RES 4 7.092 0.627 0.000 1.00 1.00
+ATOM 6 X RES 5 7.523 -1.665 0.000 1.00 1.00
+ATOM 7 X RES 6 6.718 -0.404 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7213 c1.moment-3=1.0868 mds.1=-0.1211 mds.2=-0.0049
+ATOM 1 X RES 0 8.630 -1.383 0.000 1.00 1.00
+ATOM 2 X RES 1 8.203 0.504 0.000 1.00 1.00
+ATOM 3 X RES 2 7.891 -0.591 0.000 1.00 1.00
+ATOM 4 X RES 3 8.989 -0.376 0.000 1.00 1.00
+ATOM 5 X RES 4 7.099 0.590 0.000 1.00 1.00
+ATOM 6 X RES 5 7.552 -1.663 0.000 1.00 1.00
+ATOM 7 X RES 6 6.745 -0.361 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7345 c1.moment-3=1.1105 mds.1=-0.0960 mds.2=-0.0150
+ATOM 1 X RES 0 8.664 -1.373 0.000 1.00 1.00
+ATOM 2 X RES 1 8.254 0.495 0.000 1.00 1.00
+ATOM 3 X RES 2 7.896 -0.584 0.000 1.00 1.00
+ATOM 4 X RES 3 9.005 -0.387 0.000 1.00 1.00
+ATOM 5 X RES 4 7.122 0.592 0.000 1.00 1.00
+ATOM 6 X RES 5 7.585 -1.666 0.000 1.00 1.00
+ATOM 7 X RES 6 6.759 -0.363 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7372 c1.moment-3=1.1221 mds.1=-0.0842 mds.2=-0.0162
+ATOM 1 X RES 0 8.696 -1.386 0.000 1.00 1.00
+ATOM 2 X RES 1 8.307 0.483 0.000 1.00 1.00
+ATOM 3 X RES 2 7.890 -0.572 0.000 1.00 1.00
+ATOM 4 X RES 3 9.021 -0.382 0.000 1.00 1.00
+ATOM 5 X RES 4 7.161 0.617 0.000 1.00 1.00
+ATOM 6 X RES 5 7.626 -1.662 0.000 1.00 1.00
+ATOM 7 X RES 6 6.759 -0.398 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7401 c1.moment-3=1.1246 mds.1=-0.0813 mds.2=-0.0187
+ATOM 1 X RES 0 8.723 -1.408 0.000 1.00 1.00
+ATOM 2 X RES 1 8.365 0.474 0.000 1.00 1.00
+ATOM 3 X RES 2 7.885 -0.551 0.000 1.00 1.00
+ATOM 4 X RES 3 9.042 -0.367 0.000 1.00 1.00
+ATOM 5 X RES 4 7.204 0.648 0.000 1.00 1.00
+ATOM 6 X RES 5 7.672 -1.658 0.000 1.00 1.00
+ATOM 7 X RES 6 6.754 -0.435 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7406 c1.moment-3=1.1235 mds.1=-0.0823 mds.2=-0.0193
+ATOM 1 X RES 0 8.745 -1.426 0.000 1.00 1.00
+ATOM 2 X RES 1 8.417 0.480 0.000 1.00 1.00
+ATOM 3 X RES 2 7.884 -0.539 0.000 1.00 1.00
+ATOM 4 X RES 3 9.058 -0.351 0.000 1.00 1.00
+ATOM 5 X RES 4 7.247 0.666 0.000 1.00 1.00
+ATOM 6 X RES 5 7.705 -1.660 0.000 1.00 1.00
+ATOM 7 X RES 6 6.756 -0.467 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7398 c1.moment-3=1.1287 mds.1=-0.0773 mds.2=-0.0179
+ATOM 1 X RES 0 8.764 -1.436 0.000 1.00 1.00
+ATOM 2 X RES 1 8.449 0.497 0.000 1.00 1.00
+ATOM 3 X RES 2 7.891 -0.522 0.000 1.00 1.00
+ATOM 4 X RES 3 9.078 -0.356 0.000 1.00 1.00
+ATOM 5 X RES 4 7.298 0.673 0.000 1.00 1.00
+ATOM 6 X RES 5 7.710 -1.661 0.000 1.00 1.00
+ATOM 7 X RES 6 6.762 -0.496 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7440 c1.moment-3=1.1435 mds.1=-0.0621 mds.2=-0.0202
+ATOM 1 X RES 0 8.789 -1.432 0.000 1.00 1.00
+ATOM 2 X RES 1 8.463 0.527 0.000 1.00 1.00
+ATOM 3 X RES 2 7.910 -0.498 0.000 1.00 1.00
+ATOM 4 X RES 3 9.102 -0.377 0.000 1.00 1.00
+ATOM 5 X RES 4 7.349 0.662 0.000 1.00 1.00
+ATOM 6 X RES 5 7.703 -1.671 0.000 1.00 1.00
+ATOM 7 X RES 6 6.768 -0.518 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7475 c1.moment-3=1.1604 mds.1=-0.0449 mds.2=-0.0215
+ATOM 1 X RES 0 8.805 -1.425 0.000 1.00 1.00
+ATOM 2 X RES 1 8.472 0.553 0.000 1.00 1.00
+ATOM 3 X RES 2 7.932 -0.475 0.000 1.00 1.00
+ATOM 4 X RES 3 9.127 -0.406 0.000 1.00 1.00
+ATOM 5 X RES 4 7.390 0.638 0.000 1.00 1.00
+ATOM 6 X RES 5 7.701 -1.683 0.000 1.00 1.00
+ATOM 7 X RES 6 6.777 -0.540 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7589 c1.moment-3=1.1770 mds.1=-0.0269 mds.2=-0.0307
+ATOM 1 X RES 0 8.809 -1.412 0.000 1.00 1.00
+ATOM 2 X RES 1 8.491 0.566 0.000 1.00 1.00
+ATOM 3 X RES 2 7.973 -0.456 0.000 1.00 1.00
+ATOM 4 X RES 3 9.145 -0.423 0.000 1.00 1.00
+ATOM 5 X RES 4 7.415 0.610 0.000 1.00 1.00
+ATOM 6 X RES 5 7.699 -1.698 0.000 1.00 1.00
+ATOM 7 X RES 6 6.793 -0.553 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7673 c1.moment-3=1.1955 mds.1=-0.0075 mds.2=-0.0368
+ATOM 1 X RES 0 8.794 -1.411 0.000 1.00 1.00
+ATOM 2 X RES 1 8.526 0.563 0.000 1.00 1.00
+ATOM 3 X RES 2 8.023 -0.447 0.000 1.00 1.00
+ATOM 4 X RES 3 9.149 -0.419 0.000 1.00 1.00
+ATOM 5 X RES 4 7.440 0.582 0.000 1.00 1.00
+ATOM 6 X RES 5 7.704 -1.697 0.000 1.00 1.00
+ATOM 7 X RES 6 6.828 -0.558 0.000 1.00 1.00
+END
+DESCRIPTION: analysis data from calculation done by @21 at time 10.000000
+REMARK TYPE=EUCLIDEAN
+REMARK WEIGHT=1.0000
+REMARK ARG=c1.moment-2,c1.moment-3,mds.1,mds.2
+REMARK c1.moment-2=0.7690 c1.moment-3=1.2297 mds.1=0.0266 mds.2=-0.0342
+ATOM 1 X RES 0 8.764 -1.408 0.000 1.00 1.00
+ATOM 2 X RES 1 8.562 0.547 0.000 1.00 1.00
+ATOM 3 X RES 2 8.065 -0.448 0.000 1.00 1.00
+ATOM 4 X RES 3 9.154 -0.398 0.000 1.00 1.00
+ATOM 5 X RES 4 7.470 0.545 0.000 1.00 1.00
+ATOM 6 X RES 5 7.712 -1.686 0.000 1.00 1.00
+ATOM 7 X RES 6 6.883 -0.558 0.000 1.00 1.00
END
diff --git a/regtest/dimred/rt-mds2/list_embed.reference b/regtest/dimred/rt-mds2/list_embed.reference
index 583254a00..d80ef7d42 100644
--- a/regtest/dimred/rt-mds2/list_embed.reference
+++ b/regtest/dimred/rt-mds2/list_embed.reference
@@ -46,7 +46,7 @@
0.1065 -0.0047 1.0000
0.0935 -0.0003 1.0000
0.0668 0.0049 1.0000
- 0.0410 0.0086 1.0000
+ 0.0411 0.0087 1.0000
0.0264 0.0110 1.0000
0.0254 0.0125 1.0000
0.0503 0.0085 1.0000
@@ -88,7 +88,7 @@
-0.2319 0.0372 1.0000
-0.1897 0.0305 1.0000
-0.1592 0.0142 1.0000
- -0.1212 -0.0049 1.0000
+ -0.1211 -0.0049 1.0000
-0.0960 -0.0150 1.0000
-0.0842 -0.0162 1.0000
-0.0813 -0.0187 1.0000
diff --git a/regtest/dimred/rt-mds2/plumed.dat b/regtest/dimred/rt-mds2/plumed.dat
index 50b1e03fb..840131cb6 100755
--- a/regtest/dimred/rt-mds2/plumed.dat
+++ b/regtest/dimred/rt-mds2/plumed.dat
@@ -17,8 +17,8 @@ UPPER_WALLS ARG=d7 AT=2.0 KAPPA=100.
COORDINATIONNUMBER SPECIES=1-7 MOMENTS=2-3 SWITCH={RATIONAL R_0=1.5 NN=8 MM=16} LABEL=c1
-ff: COLLECT_FRAMES ATOMS=1-7 STRIDE=10 RUN=1000
-oo: EUCLIDEAN_DISSIMILARITIES ARG=c1.moment-2,c1.moment-3 FRAMES=ff
+ff: COLLECT_FRAMES ATOMS=1-7 ARG=c1.moment-2,c1.moment-3 STRIDE=10 CLEAR=1000
+oo: EUCLIDEAN_DISSIMILARITIES USE_OUTPUT_DATA_FROM=ff ARG=c1.moment-2,c1.moment-3
CLASSICAL_MDS ...
USE_OUTPUT_DATA_FROM=oo
@@ -26,5 +26,5 @@ CLASSICAL_MDS ...
LABEL=mds
... CLASSICAL_MDS
-OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=mds FILE=list_embed FMT=%8.4f
-OUTPUT_ANALYSIS_DATA_TO_PDB USE_OUTPUT_DATA_FROM=mds FILE=embed FMT=%8.4f
+OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=mds ARG=mds.* FILE=list_embed FMT=%8.4f STRIDE=1000
+OUTPUT_ANALYSIS_DATA_TO_PDB USE_OUTPUT_DATA_FROM=mds FILE=embed FMT=%8.4f STRIDE=1000
diff --git a/regtest/dimred/rt-pca-2/pca-comp.pdb.reference b/regtest/dimred/rt-pca-2/pca-comp.pdb.reference
index 35a8d66a5..82b16369a 100644
--- a/regtest/dimred/rt-pca-2/pca-comp.pdb.reference
+++ b/regtest/dimred/rt-pca-2/pca-comp.pdb.reference
@@ -1,12 +1,12 @@
-REMARK TYPE=EUCLIDEAN
+REMARK TYPE=EUCLIDEAN
REMARK ARG=c1,c2
-REMARK c1=0.9660 c2=0.4723
+REMARK c1=0.9663 c2=0.4730
END
-REMARK TYPE=DIRECTION
+REMARK TYPE=DIRECTION
REMARK ARG=c1,c2
REMARK c1=0.7142 c2=0.6999
END
-REMARK TYPE=DIRECTION
+REMARK TYPE=DIRECTION
REMARK ARG=c1,c2
REMARK c1=0.6999 c2=-0.7142
END
diff --git a/regtest/dimred/rt-pca-2/plumed.dat b/regtest/dimred/rt-pca-2/plumed.dat
index ef1690a16..7b8302858 100644
--- a/regtest/dimred/rt-pca-2/plumed.dat
+++ b/regtest/dimred/rt-pca-2/plumed.dat
@@ -1,4 +1,5 @@
c1: READ FILE=colvar.in VALUES=cv1
c2: READ FILE=colvar.in VALUES=cv2
-PCA METRIC=EUCLIDEAN ARG=c1,c2 NLOW_DIM=2 OFILE=pca-comp.pdb USE_ALL_DATA FMT=%8.4f
+ff: COLLECT_FRAMES ARG=c1,c2
+PCA USE_OUTPUT_DATA_FROM=ff METRIC=EUCLIDEAN NLOW_DIM=2 OFILE=pca-comp.pdb FMT=%8.4f
diff --git a/regtest/dimred/rt-pca/pca-comp.pdb.reference b/regtest/dimred/rt-pca/pca-comp.pdb.reference
index 366892c1e..92b7cf44f 100644
--- a/regtest/dimred/rt-pca/pca-comp.pdb.reference
+++ b/regtest/dimred/rt-pca/pca-comp.pdb.reference
@@ -1,72 +1,72 @@
-REMARK TYPE=OPTIMAL
-ATOM 1 X RES 0 -3.002 -0.302 1.042 0.05 0.05
-ATOM 2 X RES 1 -3.375 -0.129 1.047 0.05 0.05
-ATOM 3 X RES 2 -3.377 -0.402 1.083 0.05 0.05
-ATOM 4 X RES 3 -3.326 -0.241 1.295 0.05 0.05
-ATOM 5 X RES 4 -1.624 -0.479 0.682 0.05 0.05
-ATOM 6 X RES 5 -1.001 -0.682 1.355 0.05 0.05
-ATOM 7 X RES 6 -1.117 -0.411 -0.407 0.05 0.05
-ATOM 8 X RES 7 -1.688 -0.224 -0.896 0.05 0.05
-ATOM 9 X RES 8 0.167 -0.647 -0.993 0.05 0.05
-ATOM 10 X RES 9 0.264 -1.677 -1.119 0.05 0.05
-ATOM 11 X RES 10 0.199 -0.015 -2.349 0.05 0.05
-ATOM 12 X RES 11 0.280 0.100 -2.644 0.05 0.05
-ATOM 13 X RES 12 0.167 0.096 -2.738 0.05 0.05
-ATOM 14 X RES 13 0.174 0.230 -2.704 0.05 0.05
-ATOM 15 X RES 14 1.391 -0.271 -0.203 0.05 0.05
-ATOM 16 X RES 15 2.258 -0.713 -0.364 0.05 0.05
-ATOM 17 X RES 16 1.501 0.568 0.661 0.05 0.05
-ATOM 18 X RES 17 0.763 0.886 0.787 0.05 0.05
-ATOM 19 X RES 18 2.611 0.994 1.452 0.05 0.05
-ATOM 20 X RES 19 2.965 1.128 1.573 0.05 0.05
-ATOM 21 X RES 20 2.842 1.186 1.727 0.05 0.05
-ATOM 22 X RES 21 2.928 1.005 1.714 0.05 0.05
+REMARK TYPE=OPTIMAL
+ATOM 1 X RES 0 -3.002 -0.303 1.042 1.00 1.00
+ATOM 2 X RES 1 -3.375 -0.131 1.046 1.00 1.00
+ATOM 3 X RES 2 -3.376 -0.402 1.084 1.00 1.00
+ATOM 4 X RES 3 -3.326 -0.239 1.294 1.00 1.00
+ATOM 5 X RES 4 -1.625 -0.479 0.681 1.00 1.00
+ATOM 6 X RES 5 -1.001 -0.681 1.355 1.00 1.00
+ATOM 7 X RES 6 -1.117 -0.412 -0.407 1.00 1.00
+ATOM 8 X RES 7 -1.688 -0.225 -0.895 1.00 1.00
+ATOM 9 X RES 8 0.167 -0.648 -0.993 1.00 1.00
+ATOM 10 X RES 9 0.264 -1.677 -1.119 1.00 1.00
+ATOM 11 X RES 10 0.199 -0.014 -2.349 1.00 1.00
+ATOM 12 X RES 11 0.278 0.101 -2.643 1.00 1.00
+ATOM 13 X RES 12 0.168 0.098 -2.737 1.00 1.00
+ATOM 14 X RES 13 0.174 0.229 -2.704 1.00 1.00
+ATOM 15 X RES 14 1.392 -0.272 -0.203 1.00 1.00
+ATOM 16 X RES 15 2.259 -0.716 -0.363 1.00 1.00
+ATOM 17 X RES 16 1.500 0.569 0.661 1.00 1.00
+ATOM 18 X RES 17 0.762 0.889 0.785 1.00 1.00
+ATOM 19 X RES 18 2.611 0.994 1.452 1.00 1.00
+ATOM 20 X RES 19 2.964 1.128 1.574 1.00 1.00
+ATOM 21 X RES 20 2.843 1.185 1.726 1.00 1.00
+ATOM 22 X RES 21 2.928 1.006 1.713 1.00 1.00
END
-REMARK TYPE=DIRECTION
-ATOM 1 X RES 0 0.353 0.171 0.229 1.00 1.00
-ATOM 2 X RES 1 0.588 0.580 0.566 1.00 1.00
-ATOM 3 X RES 2 0.200 0.795 0.020 1.00 1.00
-ATOM 4 X RES 3 0.318 0.163 0.116 1.00 1.00
-ATOM 5 X RES 4 0.255 -1.231 0.169 1.00 1.00
-ATOM 6 X RES 5 0.252 -4.518 0.304 1.00 1.00
-ATOM 7 X RES 6 0.251 1.215 -0.073 1.00 1.00
-ATOM 8 X RES 7 0.433 3.794 -0.251 1.00 1.00
-ATOM 9 X RES 8 0.105 0.314 -0.066 1.00 1.00
-ATOM 10 X RES 9 0.091 0.163 1.087 1.00 1.00
-ATOM 11 X RES 10 -0.089 -1.114 -0.745 1.00 1.00
-ATOM 12 X RES 11 0.491 -3.067 -1.774 1.00 1.00
-ATOM 13 X RES 12 -2.029 -1.164 -0.685 1.00 1.00
-ATOM 14 X RES 13 1.178 -0.252 -0.272 1.00 1.00
-ATOM 15 X RES 14 0.097 1.376 -0.665 1.00 1.00
-ATOM 16 X RES 15 0.485 3.840 -2.308 1.00 1.00
-ATOM 17 X RES 16 -0.392 -0.441 0.777 1.00 1.00
-ATOM 18 X RES 17 -0.602 -2.377 1.987 1.00 1.00
-ATOM 19 X RES 18 -0.477 0.300 0.455 1.00 1.00
-ATOM 20 X RES 19 -0.648 0.693 0.461 1.00 1.00
-ATOM 21 X RES 20 -0.553 0.225 0.492 1.00 1.00
-ATOM 22 X RES 21 -0.309 0.534 0.176 1.00 1.00
+REMARK TYPE=DIRECTION
+ATOM 1 X RES 0 0.354 0.171 0.229 1.00 1.00
+ATOM 2 X RES 1 0.585 0.567 0.558 1.00 1.00
+ATOM 3 X RES 2 0.205 0.793 0.037 1.00 1.00
+ATOM 4 X RES 3 0.320 0.180 0.111 1.00 1.00
+ATOM 5 X RES 4 0.255 -1.235 0.169 1.00 1.00
+ATOM 6 X RES 5 0.252 -4.529 0.304 1.00 1.00
+ATOM 7 X RES 6 0.252 1.215 -0.073 1.00 1.00
+ATOM 8 X RES 7 0.435 3.800 -0.249 1.00 1.00
+ATOM 9 X RES 8 0.107 0.313 -0.066 1.00 1.00
+ATOM 10 X RES 9 0.093 0.161 1.087 1.00 1.00
+ATOM 11 X RES 10 -0.089 -1.113 -0.746 1.00 1.00
+ATOM 12 X RES 11 0.480 -3.066 -1.776 1.00 1.00
+ATOM 13 X RES 12 -2.025 -1.152 -0.684 1.00 1.00
+ATOM 14 X RES 13 1.185 -0.261 -0.272 1.00 1.00
+ATOM 15 X RES 14 0.099 1.372 -0.666 1.00 1.00
+ATOM 16 X RES 15 0.492 3.830 -2.307 1.00 1.00
+ATOM 17 X RES 16 -0.394 -0.438 0.775 1.00 1.00
+ATOM 18 X RES 17 -0.608 -2.369 1.984 1.00 1.00
+ATOM 19 X RES 18 -0.479 0.302 0.455 1.00 1.00
+ATOM 20 X RES 19 -0.662 0.700 0.477 1.00 1.00
+ATOM 21 X RES 20 -0.547 0.209 0.491 1.00 1.00
+ATOM 22 X RES 21 -0.309 0.548 0.162 1.00 1.00
END
-REMARK TYPE=DIRECTION
-ATOM 1 X RES 0 0.036 -0.174 0.134 1.00 1.00
-ATOM 2 X RES 1 0.541 -1.202 2.357 1.00 1.00
-ATOM 3 X RES 2 0.244 2.146 -0.192 1.00 1.00
-ATOM 4 X RES 3 -0.719 -1.639 -1.699 1.00 1.00
-ATOM 5 X RES 4 0.007 0.003 0.050 1.00 1.00
-ATOM 6 X RES 5 0.034 0.298 -0.025 1.00 1.00
-ATOM 7 X RES 6 -0.007 -0.161 0.078 1.00 1.00
-ATOM 8 X RES 7 -0.006 -0.383 0.113 1.00 1.00
-ATOM 9 X RES 8 -0.007 -0.049 0.007 1.00 1.00
-ATOM 10 X RES 9 0.014 -0.061 -0.085 1.00 1.00
-ATOM 11 X RES 10 -0.095 0.061 0.055 1.00 1.00
-ATOM 12 X RES 11 2.813 -0.474 -0.129 1.00 1.00
-ATOM 13 X RES 12 -2.060 -1.889 -0.853 1.00 1.00
-ATOM 14 X RES 13 -1.034 2.676 1.147 1.00 1.00
-ATOM 15 X RES 14 0.015 -0.065 0.025 1.00 1.00
-ATOM 16 X RES 15 0.068 -0.276 0.152 1.00 1.00
-ATOM 17 X RES 16 -0.011 0.160 -0.127 1.00 1.00
-ATOM 18 X RES 17 -0.029 0.355 -0.241 1.00 1.00
-ATOM 19 X RES 18 0.049 0.172 -0.202 1.00 1.00
-ATOM 20 X RES 19 2.401 -3.061 -1.701 1.00 1.00
-ATOM 21 X RES 20 0.071 3.954 -2.172 1.00 1.00
-ATOM 22 X RES 21 -2.325 -0.389 3.310 1.00 1.00
+REMARK TYPE=DIRECTION
+ATOM 1 X RES 0 0.040 -0.180 0.140 1.00 1.00
+ATOM 2 X RES 1 0.469 -1.519 2.216 1.00 1.00
+ATOM 3 X RES 2 0.337 2.166 0.164 1.00 1.00
+ATOM 4 X RES 3 -0.723 -1.344 -1.892 1.00 1.00
+ATOM 5 X RES 4 0.011 -0.017 0.057 1.00 1.00
+ATOM 6 X RES 5 0.044 0.234 -0.008 1.00 1.00
+ATOM 7 X RES 6 -0.006 -0.149 0.077 1.00 1.00
+ATOM 8 X RES 7 -0.009 -0.335 0.106 1.00 1.00
+ATOM 9 X RES 8 -0.007 -0.045 0.002 1.00 1.00
+ATOM 10 X RES 9 0.008 -0.058 -0.089 1.00 1.00
+ATOM 11 X RES 10 -0.099 0.067 0.048 1.00 1.00
+ATOM 12 X RES 11 2.890 -0.426 -0.116 1.00 1.00
+ATOM 13 X RES 12 -2.066 -1.963 -0.898 1.00 1.00
+ATOM 14 X RES 13 -1.117 2.728 1.157 1.00 1.00
+ATOM 15 X RES 14 0.018 -0.063 0.016 1.00 1.00
+ATOM 16 X RES 15 0.077 -0.275 0.135 1.00 1.00
+ATOM 17 X RES 16 -0.013 0.160 -0.129 1.00 1.00
+ATOM 18 X RES 17 -0.037 0.355 -0.233 1.00 1.00
+ATOM 19 X RES 18 0.046 0.169 -0.200 1.00 1.00
+ATOM 20 X RES 19 2.278 -3.179 -1.474 1.00 1.00
+ATOM 21 X RES 20 0.240 3.803 -2.326 1.00 1.00
+ATOM 22 X RES 21 -2.383 -0.130 3.246 1.00 1.00
END
diff --git a/regtest/dimred/rt-pca/plumed.dat b/regtest/dimred/rt-pca/plumed.dat
index 9d6396139..ad9156983 100644
--- a/regtest/dimred/rt-pca/plumed.dat
+++ b/regtest/dimred/rt-pca/plumed.dat
@@ -1 +1,2 @@
-PCA METRIC=OPTIMAL ATOMS=1-22 STRIDE=1 NLOW_DIM=2 USE_ALL_DATA OFILE=pca-comp.pdb
+ff: COLLECT_FRAMES ATOMS=1-22 STRIDE=1
+PCA USE_OUTPUT_DATA_FROM=ff NLOW_DIM=2 OFILE=pca-comp.pdb METRIC=OPTIMAL
diff --git a/regtest/dimred/rt-smap-osample/plumed.dat b/regtest/dimred/rt-smap-osample/plumed.dat
index 068d284a6..0b6d428f9 100644
--- a/regtest/dimred/rt-smap-osample/plumed.dat
+++ b/regtest/dimred/rt-smap-osample/plumed.dat
@@ -2,7 +2,8 @@ d1: READ FILE=plumed.in VALUES=c1
d2: READ FILE=plumed.in VALUES=c2
d3: READ FILE=plumed.in VALUES=c3
-oo: EUCLIDEAN_DISSIMILARITIES ARG=d1,d2,d3 USE_ALL_DATA
+ff: COLLECT_FRAMES ARG=d1,d2,d3
+oo: EUCLIDEAN_DISSIMILARITIES USE_OUTPUT_DATA_FROM=ff
ll: LANDMARK_SELECT_STRIDE USE_OUTPUT_DATA_FROM=oo NLANDMARKS=250
CLASSICAL_MDS ...
@@ -19,4 +20,4 @@ SKETCHMAP_CONJGRAD ...
... SKETCHMAP_CONJGRAD
pp: PROJECT_ALL_ANALYSIS_DATA PROJECTION=smap USE_OUTPUT_DATA_FROM=oo CGTOL=1E-3
-OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=pp FMT=%8.2f FILE=projections
+OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=pp FMT=%8.2f ARG=pp.* FILE=projections
diff --git a/regtest/dimred/rt-smap-osample/plumed.in b/regtest/dimred/rt-smap-osample/plumed.in
index 1c96756a4..cea9d4fd7 100644
--- a/regtest/dimred/rt-smap-osample/plumed.in
+++ b/regtest/dimred/rt-smap-osample/plumed.in
@@ -5,6 +5,7 @@
#! SET max_c2 pi
#! SET min_c3 -pi
#! SET max_c3 pi
+0 -1.63647 -2.19448 1.145 19 1
1 -1.63647 -2.19448 1.145 19 1
2 1.47231 0.983589 -2.05682 11 2
3 1.47989 2.70527 1.23769 6 3
diff --git a/regtest/dimred/rt-smap-pointwise/plumed.dat b/regtest/dimred/rt-smap-pointwise/plumed.dat
index f20a4dc6b..b8f2b6d00 100644
--- a/regtest/dimred/rt-smap-pointwise/plumed.dat
+++ b/regtest/dimred/rt-smap-pointwise/plumed.dat
@@ -2,10 +2,11 @@ d1: READ FILE=plumed.in VALUES=c1
d2: READ FILE=plumed.in VALUES=c2
d3: READ FILE=plumed.in VALUES=c3
-dists: EUCLIDEAN_DISSIMILARITIES STRIDE=1 USE_ALL_DATA ARG=d1,d2,d3
+ff: COLLECT_FRAMES STRIDE=1 ARG=d1,d2,d3
+dists: EUCLIDEAN_DISSIMILARITIES USE_OUTPUT_DATA_FROM=ff
mds: CLASSICAL_MDS USE_OUTPUT_DATA_FROM=dists NLOW_DIM=2
smapc: SKETCHMAP_CONJGRAD USE_OUTPUT_DATA_FROM=mds HIGH_DIM_FUNCTION={SMAP R_0=2 A=3 B=9} LOW_DIM_FUNCTION={SMAP R_0=2 A=2 B=2} CGTOL=1E-2
smapp: SKETCHMAP_POINTWISE USE_OUTPUT_DATA_FROM=smapc FGRID_SIZE=50,50 CGTOL=1E-2 NCYCLES=2
-OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=smapp FILE=smap FMT=%8.3f
+OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=smapp ARG=smapp.* FILE=smap FMT=%8.3f
diff --git a/regtest/dimred/rt-smap-pointwise/plumed.in b/regtest/dimred/rt-smap-pointwise/plumed.in
index 1c96756a4..cea9d4fd7 100644
--- a/regtest/dimred/rt-smap-pointwise/plumed.in
+++ b/regtest/dimred/rt-smap-pointwise/plumed.in
@@ -5,6 +5,7 @@
#! SET max_c2 pi
#! SET min_c3 -pi
#! SET max_c3 pi
+0 -1.63647 -2.19448 1.145 19 1
1 -1.63647 -2.19448 1.145 19 1
2 1.47231 0.983589 -2.05682 11 2
3 1.47989 2.70527 1.23769 6 3
diff --git a/regtest/dimred/rt-smap-read/plumed.dat b/regtest/dimred/rt-smap-read/plumed.dat
index 2aa205f6d..125ffe70d 100644
--- a/regtest/dimred/rt-smap-read/plumed.dat
+++ b/regtest/dimred/rt-smap-read/plumed.dat
@@ -3,4 +3,4 @@ d2: READ FILE=swiss.dat VALUES=c2
d3: READ FILE=swiss.dat VALUES=c3
smap: SKETCHMAP_READ REFERENCE=smap.pdb TYPE=EUCLIDEAN PROPERTY=smap.1,smap.2 HIGH_DIM_FUNCTION={SMAP R_0=4 A=3 B=2} LOW_DIM_FUNCTION={SMAP R_0=4 A=1 B=2}
-OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=smap FMT=%8.4f FILE=projections
+OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=smap ARG=smap.1,smap.2 FMT=%8.4f FILE=projections
diff --git a/regtest/dimred/rt-smap-read/smap.pdb b/regtest/dimred/rt-smap-read/smap.pdb
index d8f743704..d6f116ea0 100644
--- a/regtest/dimred/rt-smap-read/smap.pdb
+++ b/regtest/dimred/rt-smap-read/smap.pdb
@@ -1,588 +1,504 @@
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=9.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=15.5177 smap.2=22.0853
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=6.0322 d2=3.5000 d3=3.3223
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=6.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=11.8369 smap.2=21.4021
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=6.0322 d2=7.0000 d3=3.3223
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=6.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=6.4594 smap.2=20.6655
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=6.0322 d2=10.5000 d3=3.3223
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=6.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=1.3187 smap.2=20.1859
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=6.0322 d2=14.0000 d3=3.3223
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=6.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-3.8628 smap.2=19.9176
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=6.0322 d2=17.5000 d3=3.3223
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=6.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-9.0345 smap.2=19.8723
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=6.0322 d2=21.0000 d3=3.3223
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=6.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-14.1290 smap.2=20.0774
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=6.0322 d2=24.5000 d3=3.3223
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=6.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-19.0152 smap.2=20.5648
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=6.0322 d2=28.0000 d3=3.3223
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=6.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-22.8200 smap.2=21.2599
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=6.0322 d2=31.5000 d3=3.3223
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=21.9351 smap.2=18.6099
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=4.1457 d2=0.0000 d3=6.0755
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=17.5205 smap.2=19.8444
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=4.1457 d2=3.5000 d3=6.0755
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=12.1296 smap.2=18.1641
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=4.1457 d2=7.0000 d3=6.0755
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=6.8477 smap.2=17.6039
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=4.1457 d2=10.5000 d3=6.0755
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=1.5502 smap.2=17.1278
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=4.1457 d2=14.0000 d3=6.0755
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-3.7777 smap.2=16.8540
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=4.1457 d2=17.5000 d3=6.0755
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-9.1068 smap.2=16.7956
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=4.1457 d2=21.0000 d3=6.0755
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-14.4023 smap.2=16.9532
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=4.1457 d2=24.5000 d3=6.0755
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-19.6583 smap.2=17.3636
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=4.1457 d2=28.0000 d3=6.0755
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-24.5875 smap.2=18.7694
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=4.1457 d2=31.5000 d3=6.0755
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=24.1142 smap.2=12.7668
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=1.2318 d2=0.0000 d3=7.6974
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=19.9632 smap.2=12.0777
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=1.2318 d2=3.5000 d3=7.6974
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=14.3142 smap.2=10.6214
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=1.2318 d2=7.0000 d3=7.6974
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=8.3102 smap.2=9.4373
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=1.2318 d2=10.5000 d3=7.6974
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=2.3488 smap.2=8.7628
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=1.2318 d2=14.0000 d3=7.6974
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-3.6017 smap.2=8.4574
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=1.2318 d2=17.5000 d3=7.6974
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-9.5728 smap.2=8.5051
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=1.2318 d2=21.0000 d3=7.6974
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-15.5809 smap.2=8.9446
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=1.2318 d2=24.5000 d3=7.6974
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-21.4386 smap.2=9.7588
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=1.2318 d2=28.0000 d3=7.6974
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-25.7059 smap.2=10.2594
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=1.2318 d2=31.5000 d3=7.6974
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=25.2679 smap.2=7.2381
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-2.0918 d2=0.0000 d3=7.9407
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=21.0871 smap.2=6.3813
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-2.0918 d2=3.5000 d3=7.9407
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=15.3032 smap.2=5.0403
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-2.0918 d2=7.0000 d3=7.9407
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=9.1687 smap.2=3.8298
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-2.0918 d2=10.5000 d3=7.9407
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=2.8923 smap.2=3.0443
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-2.0918 d2=14.0000 d3=7.9407
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-3.4468 smap.2=2.7032
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-2.0918 d2=17.5000 d3=7.9407
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-9.7557 smap.2=2.7995
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-2.0918 d2=21.0000 d3=7.9407
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-15.9742 smap.2=3.3065
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-2.0918 d2=24.5000 d3=7.9407
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-21.9158 smap.2=4.0154
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-2.0918 d2=28.0000 d3=7.9407
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-26.1744 smap.2=4.4440
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-2.0918 d2=31.5000 d3=7.9407
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=26.1869 smap.2=1.9691
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-5.2330 d2=0.0000 d3=6.8340
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=21.9639 smap.2=1.1043
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-5.2330 d2=3.5000 d3=6.8340
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=16.1299 smap.2=-0.1727
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-5.2330 d2=7.0000 d3=6.8340
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=9.9981 smap.2=-1.3417
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-5.2330 d2=10.5000 d3=6.8340
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=3.4224 smap.2=-2.0209
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-5.2330 d2=14.0000 d3=6.8340
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-3.3811 smap.2=-2.3964
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-5.2330 d2=17.5000 d3=6.8340
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-9.9792 smap.2=-2.4433
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-5.2330 d2=21.0000 d3=6.8340
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-16.2321 smap.2=-1.9579
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-5.2330 d2=24.5000 d3=6.8340
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-22.2339 smap.2=-1.3282
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-5.2330 d2=28.0000 d3=6.8340
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-26.5380 smap.2=-0.9185
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-5.2330 d2=31.5000 d3=6.8340
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=27.1339 smap.2=-3.1836
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-7.7117 d2=0.0000 d3=4.6123
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=22.9209 smap.2=-4.0880
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-7.7117 d2=3.5000 d3=4.6123
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=17.1121 smap.2=-5.2944
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-7.7117 d2=7.0000 d3=4.6123
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=11.3526 smap.2=-6.1233
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-7.7117 d2=10.5000 d3=4.6123
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=4.1556 smap.2=-5.8965
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-7.7117 d2=14.0000 d3=4.6123
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-3.6735 smap.2=-6.3365
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-7.7117 d2=17.5000 d3=4.6123
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-10.7656 smap.2=-7.3589
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-7.7117 d2=21.0000 d3=4.6123
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-16.6162 smap.2=-7.1515
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-7.7117 d2=24.5000 d3=4.6123
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-22.6686 smap.2=-6.5939
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-7.7117 d2=28.0000 d3=4.6123
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-26.9893 smap.2=-6.1742
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-7.7117 d2=31.5000 d3=4.6123
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=28.2546 smap.2=-8.3473
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-9.2039 d2=0.0000 d3=1.6385
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=24.1048 smap.2=-9.3495
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-9.2039 d2=3.5000 d3=1.6385
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=18.4223 smap.2=-10.6211
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-9.2039 d2=7.0000 d3=1.6385
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=13.7502 smap.2=-11.5441
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-9.2039 d2=10.5000 d3=1.6385
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-12.5143 smap.2=-13.0607
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-9.2039 d2=21.0000 d3=1.6385
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-17.2884 smap.2=-12.6914
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-9.2039 d2=24.5000 d3=1.6385
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-23.3012 smap.2=-12.0910
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-9.2039 d2=28.0000 d3=1.6385
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-27.6364 smap.2=-11.6054
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-9.2039 d2=31.5000 d3=1.6385
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=29.7251 smap.2=-14.2088
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-9.5531 d2=0.0000 d3=-1.6688
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=25.6739 smap.2=-16.1431
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-9.5531 d2=3.5000 d3=-1.6688
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=20.2705 smap.2=-17.5318
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-9.5531 d2=7.0000 d3=-1.6688
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=15.6004 smap.2=-19.0821
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-9.5531 d2=10.5000 d3=-1.6688
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-13.7472 smap.2=-21.5400
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-9.5531 d2=21.0000 d3=-1.6688
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-18.5937 smap.2=-20.1251
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-9.5531 d2=24.5000 d3=-1.6688
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-23.8117 smap.2=-19.5738
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-9.5531 d2=28.0000 d3=-1.6688
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-28.7350 smap.2=-19.8396
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-9.5531 d2=31.5000 d3=-1.6688
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=31.9017 smap.2=-21.3482
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-8.7586 d2=0.0000 d3=-4.8970
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=2.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=27.2513 smap.2=-20.6509
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-8.7586 d2=3.5000 d3=-4.8970
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=3.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=20.3226 smap.2=-21.0994
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-8.7586 d2=7.0000 d3=-4.8970
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=6.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=16.8655 smap.2=-21.8287
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-8.7586 d2=10.5000 d3=-4.8970
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=6.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-15.3267 smap.2=-24.1385
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-8.7586 d2=21.0000 d3=-4.8970
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=5.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-19.0614 smap.2=-23.4211
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-8.7586 d2=24.5000 d3=-4.8970
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=5.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-23.9223 smap.2=-22.8875
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-8.7586 d2=28.0000 d3=-4.8970
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=5.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=-27.7863 smap.2=-22.7959
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-8.7586 d2=31.5000 d3=-4.8970
END
DESCRIPTION: analysis data from calculation done at time 167.000000
REMARK WEIGHT=11.0000 TYPE=EUCLIDEAN
-REMARK PROPERTIES=smap.1,smap.2
REMARK smap.1=33.9584 smap.2=-23.2784
-REMARK ARG=d1,d2,d3
+REMARK ARG=d1,d2,d3,smap.1,smap.2
REMARK d1=-6.9489 d2=0.0000 d3=-7.6844
END
diff --git a/regtest/dimred/rt-smap-smacof/plumed.dat b/regtest/dimred/rt-smap-smacof/plumed.dat
index 0035b82de..d5e92dad4 100644
--- a/regtest/dimred/rt-smap-smacof/plumed.dat
+++ b/regtest/dimred/rt-smap-smacof/plumed.dat
@@ -2,9 +2,10 @@ d1: READ FILE=plumed.in VALUES=c1
d2: READ FILE=plumed.in VALUES=c2
d3: READ FILE=plumed.in VALUES=c3
-dists: EUCLIDEAN_DISSIMILARITIES STRIDE=1 USE_ALL_DATA ARG=d1,d2,d3
+ff: COLLECT_FRAMES STRIDE=1 ARG=d1,d2,d3
+dists: EUCLIDEAN_DISSIMILARITIES USE_OUTPUT_DATA_FROM=ff
mds: CLASSICAL_MDS USE_OUTPUT_DATA_FROM=dists NLOW_DIM=2
smap: SKETCHMAP_SMACOF USE_OUTPUT_DATA_FROM=mds HIGH_DIM_FUNCTION={SMAP R_0=2 A=3 B=9} LOW_DIM_FUNCTION={SMAP R_0=2 A=2 B=2} SMACOF_TOL=1E-2 SMAP_TOL=1E-2
-OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=smap FILE=smap FMT=%8.1f
+OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=smap ARG=smap.* FILE=smap FMT=%8.1f
diff --git a/regtest/dimred/rt-smap-smacof/plumed.in b/regtest/dimred/rt-smap-smacof/plumed.in
index 1c96756a4..cea9d4fd7 100644
--- a/regtest/dimred/rt-smap-smacof/plumed.in
+++ b/regtest/dimred/rt-smap-smacof/plumed.in
@@ -5,6 +5,7 @@
#! SET max_c2 pi
#! SET min_c3 -pi
#! SET max_c3 pi
+0 -1.63647 -2.19448 1.145 19 1
1 -1.63647 -2.19448 1.145 19 1
2 1.47231 0.983589 -2.05682 11 2
3 1.47989 2.70527 1.23769 6 3
diff --git a/regtest/dimred/rt-smap1/plumed.dat b/regtest/dimred/rt-smap1/plumed.dat
index 2e750daca..85e110e44 100644
--- a/regtest/dimred/rt-smap1/plumed.dat
+++ b/regtest/dimred/rt-smap1/plumed.dat
@@ -2,7 +2,8 @@ d1: READ FILE=swiss.dat VALUES=c1
d2: READ FILE=swiss.dat VALUES=c2
d3: READ FILE=swiss.dat VALUES=c3
-oo: EUCLIDEAN_DISSIMILARITIES ARG=d1,d2,d3 RUN=50
+ff: COLLECT_FRAMES ARG=d1,d2,d3 CLEAR=50
+oo: EUCLIDEAN_DISSIMILARITIES USE_OUTPUT_DATA_FROM=ff
CLASSICAL_MDS ...
USE_OUTPUT_DATA_FROM=oo
@@ -17,4 +18,4 @@ SKETCHMAP_CONJGRAD ...
LABEL=smap
... SKETCHMAP_CONJGRAD
-OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=smap FMT=%8.4f FILE=smap
+OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=smap ARG=smap.* FMT=%8.4f FILE=smap STRIDE=50
diff --git a/regtest/mapping/rt-pathtools-1/mypath.pdb.reference b/regtest/mapping/rt-pathtools-1/mypath.pdb.reference
index 6530dc502..064ce11c5 100644
--- a/regtest/mapping/rt-pathtools-1/mypath.pdb.reference
+++ b/regtest/mapping/rt-pathtools-1/mypath.pdb.reference
@@ -12,7 +12,7 @@ REMARK t1=-3.9129 t2=3.0809
END
REMARK TYPE=EUCLIDEAN
REMARK ARG=t1,t2
-REMARK t1=-3.7022 t2=2.8851
+REMARK t1=-3.7022 t2=2.8852
END
REMARK TYPE=EUCLIDEAN
REMARK ARG=t1,t2
@@ -36,5 +36,5 @@ REMARK t1=-2.6482 t2=1.9062
END
REMARK TYPE=EUCLIDEAN
REMARK ARG=t1,t2
-REMARK t1=-2.4375 t2=1.7105
+REMARK t1=-2.4374 t2=1.7105
END
diff --git a/regtest/mapping/rt-pathtools-2/mypath.pdb.reference b/regtest/mapping/rt-pathtools-2/mypath.pdb.reference
index ec3aa41f2..eff40ef16 100644
--- a/regtest/mapping/rt-pathtools-2/mypath.pdb.reference
+++ b/regtest/mapping/rt-pathtools-2/mypath.pdb.reference
@@ -1,45 +1,45 @@
REMARK TYPE=OPTIMAL
-ATOM 1 X RES 0 -3.056 0.015 1.034 0.08 0.08
-ATOM 5 X RES 1 -1.704 -0.423 0.668 0.08 0.08
-ATOM 6 X RES 2 -1.062 -1.169 1.390 0.08 0.08
-ATOM 7 X RES 3 -1.198 0.061 -0.482 0.08 0.08
-ATOM 8 X RES 4 -1.730 0.681 -1.022 0.08 0.08
-ATOM 9 X RES 5 0.112 -0.299 -0.990 0.08 0.08
-ATOM 10 X RES 6 0.320 -1.331 -0.752 0.08 0.08
-ATOM 11 X RES 7 0.124 -0.145 -2.520 0.08 0.08
-ATOM 15 X RES 8 1.236 0.519 -0.348 0.08 0.08
-ATOM 16 X RES 9 1.838 1.389 -0.968 0.08 0.08
-ATOM 17 X RES 10 1.538 0.239 0.930 0.08 0.08
-ATOM 18 X RES 11 0.988 -0.441 1.402 0.08 0.08
-ATOM 19 X RES 12 2.592 0.907 1.664 0.08 0.08
+ATOM 1 X RES 0 -3.056 0.015 1.034 1.00 1.00
+ATOM 5 X RES 1 -1.704 -0.423 0.668 1.00 1.00
+ATOM 6 X RES 2 -1.062 -1.169 1.390 1.00 1.00
+ATOM 7 X RES 3 -1.198 0.061 -0.482 1.00 1.00
+ATOM 8 X RES 4 -1.730 0.681 -1.022 1.00 1.00
+ATOM 9 X RES 5 0.112 -0.299 -0.990 1.00 1.00
+ATOM 10 X RES 6 0.320 -1.331 -0.752 1.00 1.00
+ATOM 11 X RES 7 0.124 -0.145 -2.520 1.00 1.00
+ATOM 15 X RES 8 1.236 0.519 -0.348 1.00 1.00
+ATOM 16 X RES 9 1.838 1.389 -0.968 1.00 1.00
+ATOM 17 X RES 10 1.538 0.239 0.930 1.00 1.00
+ATOM 18 X RES 11 0.988 -0.441 1.402 1.00 1.00
+ATOM 19 X RES 12 2.592 0.907 1.664 1.00 1.00
END
REMARK TYPE=OPTIMAL
-ATOM 1 X RES 0 -3.000 -0.093 1.118 0.08 0.08
-ATOM 5 X RES 1 -1.666 -0.522 0.673 0.08 0.08
-ATOM 6 X RES 2 -1.041 -1.366 1.283 0.08 0.08
-ATOM 7 X RES 3 -1.163 0.068 -0.414 0.08 0.08
-ATOM 8 X RES 4 -1.679 0.762 -0.868 0.08 0.08
-ATOM 9 X RES 5 0.109 -0.283 -1.011 0.08 0.08
-ATOM 10 X RES 6 0.264 -1.334 -0.902 0.08 0.08
-ATOM 11 X RES 7 0.062 0.044 -2.505 0.08 0.08
-ATOM 15 X RES 8 1.306 0.407 -0.366 0.08 0.08
-ATOM 16 X RES 9 2.123 0.918 -0.994 0.08 0.08
-ATOM 17 X RES 10 1.433 0.409 0.928 0.08 0.08
-ATOM 18 X RES 11 0.735 -0.026 1.400 0.08 0.08
-ATOM 19 X RES 12 2.517 1.016 1.660 0.08 0.08
+ATOM 1 X RES 0 -3.000 -0.093 1.118 1.00 1.00
+ATOM 5 X RES 1 -1.666 -0.522 0.673 1.00 1.00
+ATOM 6 X RES 2 -1.041 -1.366 1.283 1.00 1.00
+ATOM 7 X RES 3 -1.163 0.068 -0.414 1.00 1.00
+ATOM 8 X RES 4 -1.679 0.762 -0.868 1.00 1.00
+ATOM 9 X RES 5 0.109 -0.283 -1.011 1.00 1.00
+ATOM 10 X RES 6 0.264 -1.334 -0.902 1.00 1.00
+ATOM 11 X RES 7 0.062 0.044 -2.505 1.00 1.00
+ATOM 15 X RES 8 1.306 0.407 -0.366 1.00 1.00
+ATOM 16 X RES 9 2.123 0.918 -0.994 1.00 1.00
+ATOM 17 X RES 10 1.433 0.409 0.928 1.00 1.00
+ATOM 18 X RES 11 0.735 -0.026 1.400 1.00 1.00
+ATOM 19 X RES 12 2.517 1.016 1.660 1.00 1.00
END
REMARK TYPE=OPTIMAL
-ATOM 1 X RES 0 -2.889 1.336 0.142 0.08 0.08
-ATOM 5 X RES 1 -1.789 0.382 0.387 0.08 0.08
-ATOM 6 X RES 2 -1.618 -0.115 1.496 0.08 0.08
-ATOM 7 X RES 3 -0.989 0.095 -0.643 0.08 0.08
-ATOM 8 X RES 4 -1.135 0.526 -1.519 0.08 0.08
-ATOM 9 X RES 5 0.077 -0.890 -0.589 0.08 0.08
-ATOM 10 X RES 6 -0.227 -1.697 0.051 0.08 0.08
-ATOM 11 X RES 7 0.279 -1.458 -2.013 0.08 0.08
-ATOM 15 X RES 8 1.412 -0.364 -0.051 0.08 0.08
-ATOM 16 X RES 9 2.470 -0.913 -0.310 0.08 0.08
-ATOM 17 X RES 10 1.372 0.708 0.755 0.08 0.08
-ATOM 18 X RES 11 0.483 1.079 0.970 0.08 0.08
-ATOM 19 X RES 12 2.550 1.313 1.320 0.08 0.08
+ATOM 1 X RES 0 -2.889 1.336 0.142 1.00 1.00
+ATOM 5 X RES 1 -1.789 0.382 0.387 1.00 1.00
+ATOM 6 X RES 2 -1.618 -0.115 1.496 1.00 1.00
+ATOM 7 X RES 3 -0.989 0.095 -0.643 1.00 1.00
+ATOM 8 X RES 4 -1.135 0.526 -1.519 1.00 1.00
+ATOM 9 X RES 5 0.077 -0.890 -0.589 1.00 1.00
+ATOM 10 X RES 6 -0.227 -1.697 0.051 1.00 1.00
+ATOM 11 X RES 7 0.279 -1.458 -2.013 1.00 1.00
+ATOM 15 X RES 8 1.412 -0.364 -0.051 1.00 1.00
+ATOM 16 X RES 9 2.470 -0.913 -0.310 1.00 1.00
+ATOM 17 X RES 10 1.372 0.708 0.755 1.00 1.00
+ATOM 18 X RES 11 0.483 1.079 0.970 1.00 1.00
+ATOM 19 X RES 12 2.550 1.313 1.320 1.00 1.00
END
diff --git a/regtest/mapping/rt-pathtools-3/path-out.pdb.reference b/regtest/mapping/rt-pathtools-3/path-out.pdb.reference
index 07f67dcb8..87e22ea2a 100644
--- a/regtest/mapping/rt-pathtools-3/path-out.pdb.reference
+++ b/regtest/mapping/rt-pathtools-3/path-out.pdb.reference
@@ -1,150 +1,150 @@
REMARK TYPE=OPTIMAL
-ATOM 1 X RES 0 -2.998 0.097 1.187 0.08 0.08
-ATOM 5 X RES 1 -1.669 -0.371 0.779 0.08 0.08
-ATOM 6 X RES 2 -0.992 -1.076 1.512 0.08 0.08
-ATOM 7 X RES 3 -1.222 0.039 -0.423 0.08 0.08
-ATOM 8 X RES 4 -1.779 0.628 -0.971 0.08 0.08
-ATOM 9 X RES 5 0.059 -0.359 -0.975 0.08 0.08
-ATOM 10 X RES 6 0.277 -1.376 -0.685 0.08 0.08
-ATOM 11 X RES 7 -0.008 -0.299 -2.510 0.08 0.08
-ATOM 15 X RES 8 1.217 0.490 -0.443 0.08 0.08
-ATOM 16 X RES 9 1.787 1.319 -1.144 0.08 0.08
-ATOM 17 X RES 10 1.586 0.284 0.832 0.08 0.08
-ATOM 18 X RES 11 1.061 -0.365 1.372 0.08 0.08
-ATOM 19 X RES 12 2.680 0.989 1.468 0.08 0.08
+ATOM 1 X RES 0 -2.998 0.097 1.187 1.00 1.00
+ATOM 5 X RES 1 -1.669 -0.371 0.779 1.00 1.00
+ATOM 6 X RES 2 -0.992 -1.076 1.512 1.00 1.00
+ATOM 7 X RES 3 -1.222 0.039 -0.423 1.00 1.00
+ATOM 8 X RES 4 -1.779 0.628 -0.971 1.00 1.00
+ATOM 9 X RES 5 0.059 -0.359 -0.975 1.00 1.00
+ATOM 10 X RES 6 0.277 -1.376 -0.685 1.00 1.00
+ATOM 11 X RES 7 -0.008 -0.299 -2.510 1.00 1.00
+ATOM 15 X RES 8 1.217 0.490 -0.443 1.00 1.00
+ATOM 16 X RES 9 1.787 1.319 -1.144 1.00 1.00
+ATOM 17 X RES 10 1.586 0.284 0.832 1.00 1.00
+ATOM 18 X RES 11 1.061 -0.365 1.372 1.00 1.00
+ATOM 19 X RES 12 2.680 0.989 1.468 1.00 1.00
END
REMARK TYPE=OPTIMAL
-ATOM 1 X RES 0 -2.983 0.071 1.214 0.08 0.08
-ATOM 5 X RES 1 -1.641 -0.386 0.790 0.08 0.08
-ATOM 6 X RES 2 -0.967 -1.108 1.499 0.08 0.08
-ATOM 7 X RES 3 -1.209 0.045 -0.400 0.08 0.08
-ATOM 8 X RES 4 -1.769 0.641 -0.951 0.08 0.08
-ATOM 9 X RES 5 0.064 -0.349 -0.983 0.08 0.08
-ATOM 10 X RES 6 0.263 -1.380 -0.728 0.08 0.08
-ATOM 11 X RES 7 -0.024 -0.261 -2.516 0.08 0.08
-ATOM 15 X RES 8 1.232 0.470 -0.454 0.08 0.08
-ATOM 16 X RES 9 1.861 1.232 -1.178 0.08 0.08
-ATOM 17 X RES 10 1.553 0.311 0.844 0.08 0.08
-ATOM 18 X RES 11 0.980 -0.284 1.388 0.08 0.08
-ATOM 19 X RES 12 2.639 0.997 1.475 0.08 0.08
+ATOM 1 X RES 0 -2.983 0.071 1.214 1.00 1.00
+ATOM 5 X RES 1 -1.641 -0.386 0.790 1.00 1.00
+ATOM 6 X RES 2 -0.967 -1.108 1.499 1.00 1.00
+ATOM 7 X RES 3 -1.209 0.045 -0.400 1.00 1.00
+ATOM 8 X RES 4 -1.769 0.641 -0.951 1.00 1.00
+ATOM 9 X RES 5 0.064 -0.349 -0.983 1.00 1.00
+ATOM 10 X RES 6 0.263 -1.380 -0.728 1.00 1.00
+ATOM 11 X RES 7 -0.024 -0.261 -2.516 1.00 1.00
+ATOM 15 X RES 8 1.232 0.470 -0.454 1.00 1.00
+ATOM 16 X RES 9 1.861 1.232 -1.178 1.00 1.00
+ATOM 17 X RES 10 1.553 0.311 0.844 1.00 1.00
+ATOM 18 X RES 11 0.980 -0.284 1.388 1.00 1.00
+ATOM 19 X RES 12 2.639 0.997 1.475 1.00 1.00
END
REMARK TYPE=OPTIMAL
-ATOM 1 X RES 0 -2.978 0.069 1.185 0.08 0.08
-ATOM 5 X RES 1 -1.646 -0.403 0.762 0.08 0.08
-ATOM 6 X RES 2 -0.984 -1.157 1.474 0.08 0.08
-ATOM 7 X RES 3 -1.187 0.046 -0.415 0.08 0.08
-ATOM 8 X RES 4 -1.747 0.667 -0.946 0.08 0.08
-ATOM 9 X RES 5 0.074 -0.350 -0.996 0.08 0.08
-ATOM 10 X RES 6 0.264 -1.384 -0.754 0.08 0.08
-ATOM 11 X RES 7 -0.002 -0.213 -2.524 0.08 0.08
-ATOM 15 X RES 8 1.259 0.448 -0.442 0.08 0.08
-ATOM 16 X RES 9 1.959 1.130 -1.165 0.08 0.08
-ATOM 17 X RES 10 1.512 0.339 0.874 0.08 0.08
-ATOM 18 X RES 11 0.887 -0.201 1.412 0.08 0.08
-ATOM 19 X RES 12 2.589 1.010 1.533 0.08 0.08
+ATOM 1 X RES 0 -2.978 0.069 1.185 1.00 1.00
+ATOM 5 X RES 1 -1.646 -0.403 0.762 1.00 1.00
+ATOM 6 X RES 2 -0.984 -1.157 1.474 1.00 1.00
+ATOM 7 X RES 3 -1.187 0.046 -0.415 1.00 1.00
+ATOM 8 X RES 4 -1.747 0.667 -0.946 1.00 1.00
+ATOM 9 X RES 5 0.074 -0.350 -0.996 1.00 1.00
+ATOM 10 X RES 6 0.264 -1.384 -0.754 1.00 1.00
+ATOM 11 X RES 7 -0.002 -0.213 -2.524 1.00 1.00
+ATOM 15 X RES 8 1.259 0.448 -0.442 1.00 1.00
+ATOM 16 X RES 9 1.959 1.130 -1.165 1.00 1.00
+ATOM 17 X RES 10 1.512 0.339 0.874 1.00 1.00
+ATOM 18 X RES 11 0.887 -0.201 1.412 1.00 1.00
+ATOM 19 X RES 12 2.589 1.010 1.533 1.00 1.00
END
REMARK TYPE=OPTIMAL
-ATOM 1 X RES 0 -2.967 0.034 1.196 0.08 0.08
-ATOM 5 X RES 1 -1.641 -0.428 0.770 0.08 0.08
-ATOM 6 X RES 2 -0.986 -1.212 1.452 0.08 0.08
-ATOM 7 X RES 3 -1.181 0.052 -0.402 0.08 0.08
-ATOM 8 X RES 4 -1.732 0.697 -0.919 0.08 0.08
-ATOM 9 X RES 5 0.079 -0.345 -0.994 0.08 0.08
-ATOM 10 X RES 6 0.249 -1.392 -0.779 0.08 0.08
-ATOM 11 X RES 7 -0.027 -0.168 -2.521 0.08 0.08
-ATOM 15 X RES 8 1.280 0.422 -0.451 0.08 0.08
-ATOM 16 X RES 9 2.025 1.031 -1.181 0.08 0.08
-ATOM 17 X RES 10 1.485 0.378 0.884 0.08 0.08
-ATOM 18 X RES 11 0.835 -0.106 1.425 0.08 0.08
-ATOM 19 X RES 12 2.583 1.034 1.526 0.08 0.08
+ATOM 1 X RES 0 -2.967 0.034 1.196 1.00 1.00
+ATOM 5 X RES 1 -1.641 -0.428 0.770 1.00 1.00
+ATOM 6 X RES 2 -0.986 -1.212 1.452 1.00 1.00
+ATOM 7 X RES 3 -1.181 0.052 -0.402 1.00 1.00
+ATOM 8 X RES 4 -1.732 0.697 -0.919 1.00 1.00
+ATOM 9 X RES 5 0.079 -0.345 -0.994 1.00 1.00
+ATOM 10 X RES 6 0.249 -1.392 -0.779 1.00 1.00
+ATOM 11 X RES 7 -0.027 -0.168 -2.521 1.00 1.00
+ATOM 15 X RES 8 1.280 0.422 -0.451 1.00 1.00
+ATOM 16 X RES 9 2.025 1.031 -1.181 1.00 1.00
+ATOM 17 X RES 10 1.485 0.378 0.884 1.00 1.00
+ATOM 18 X RES 11 0.835 -0.106 1.425 1.00 1.00
+ATOM 19 X RES 12 2.583 1.034 1.526 1.00 1.00
END
REMARK TYPE=OPTIMAL
-ATOM 1 X RES 0 -2.963 0.025 1.213 0.08 0.08
-ATOM 5 X RES 1 -1.633 -0.443 0.770 0.08 0.08
-ATOM 6 X RES 2 -0.989 -1.260 1.427 0.08 0.08
-ATOM 7 X RES 3 -1.174 0.055 -0.388 0.08 0.08
-ATOM 8 X RES 4 -1.713 0.716 -0.889 0.08 0.08
-ATOM 9 X RES 5 0.079 -0.350 -1.003 0.08 0.08
-ATOM 10 X RES 6 0.239 -1.397 -0.814 0.08 0.08
-ATOM 11 X RES 7 -0.041 -0.123 -2.524 0.08 0.08
-ATOM 15 X RES 8 1.296 0.402 -0.457 0.08 0.08
-ATOM 16 X RES 9 2.096 0.921 -1.199 0.08 0.08
-ATOM 17 X RES 10 1.460 0.413 0.884 0.08 0.08
-ATOM 18 X RES 11 0.778 -0.013 1.442 0.08 0.08
-ATOM 19 X RES 12 2.566 1.056 1.540 0.08 0.08
+ATOM 1 X RES 0 -2.963 0.025 1.213 1.00 1.00
+ATOM 5 X RES 1 -1.633 -0.443 0.770 1.00 1.00
+ATOM 6 X RES 2 -0.989 -1.260 1.427 1.00 1.00
+ATOM 7 X RES 3 -1.174 0.055 -0.388 1.00 1.00
+ATOM 8 X RES 4 -1.713 0.716 -0.889 1.00 1.00
+ATOM 9 X RES 5 0.079 -0.350 -1.003 1.00 1.00
+ATOM 10 X RES 6 0.239 -1.397 -0.814 1.00 1.00
+ATOM 11 X RES 7 -0.041 -0.123 -2.524 1.00 1.00
+ATOM 15 X RES 8 1.296 0.402 -0.457 1.00 1.00
+ATOM 16 X RES 9 2.096 0.921 -1.199 1.00 1.00
+ATOM 17 X RES 10 1.460 0.413 0.884 1.00 1.00
+ATOM 18 X RES 11 0.778 -0.013 1.442 1.00 1.00
+ATOM 19 X RES 12 2.566 1.056 1.540 1.00 1.00
END
REMARK TYPE=OPTIMAL
-ATOM 1 X RES 0 -2.948 -0.002 1.230 0.08 0.08
-ATOM 5 X RES 1 -1.621 -0.472 0.764 0.08 0.08
-ATOM 6 X RES 2 -0.982 -1.305 1.393 0.08 0.08
-ATOM 7 X RES 3 -1.170 0.058 -0.368 0.08 0.08
-ATOM 8 X RES 4 -1.698 0.738 -0.864 0.08 0.08
-ATOM 9 X RES 5 0.071 -0.346 -1.011 0.08 0.08
-ATOM 10 X RES 6 0.221 -1.392 -0.844 0.08 0.08
-ATOM 11 X RES 7 -0.059 -0.080 -2.512 0.08 0.08
-ATOM 15 X RES 8 1.305 0.375 -0.458 0.08 0.08
-ATOM 16 X RES 9 2.164 0.815 -1.212 0.08 0.08
-ATOM 17 X RES 10 1.434 0.449 0.885 0.08 0.08
-ATOM 18 X RES 11 0.725 0.077 1.461 0.08 0.08
-ATOM 19 X RES 12 2.557 1.085 1.535 0.08 0.08
+ATOM 1 X RES 0 -2.948 -0.002 1.230 1.00 1.00
+ATOM 5 X RES 1 -1.621 -0.472 0.764 1.00 1.00
+ATOM 6 X RES 2 -0.982 -1.305 1.393 1.00 1.00
+ATOM 7 X RES 3 -1.170 0.058 -0.368 1.00 1.00
+ATOM 8 X RES 4 -1.698 0.738 -0.864 1.00 1.00
+ATOM 9 X RES 5 0.071 -0.346 -1.011 1.00 1.00
+ATOM 10 X RES 6 0.221 -1.392 -0.844 1.00 1.00
+ATOM 11 X RES 7 -0.059 -0.080 -2.512 1.00 1.00
+ATOM 15 X RES 8 1.305 0.375 -0.458 1.00 1.00
+ATOM 16 X RES 9 2.164 0.815 -1.212 1.00 1.00
+ATOM 17 X RES 10 1.434 0.449 0.885 1.00 1.00
+ATOM 18 X RES 11 0.725 0.077 1.461 1.00 1.00
+ATOM 19 X RES 12 2.557 1.085 1.535 1.00 1.00
END
REMARK TYPE=OPTIMAL
-ATOM 1 X RES 0 -2.942 1.090 0.576 0.08 0.08
-ATOM 5 X RES 1 -1.746 0.225 0.588 0.08 0.08
-ATOM 6 X RES 2 -1.389 -0.369 1.610 0.08 0.08
-ATOM 7 X RES 3 -1.076 0.114 -0.555 0.08 0.08
-ATOM 8 X RES 4 -1.373 0.606 -1.363 0.08 0.08
-ATOM 9 X RES 5 0.074 -0.769 -0.742 0.08 0.08
-ATOM 10 X RES 6 -0.076 -1.655 -0.148 0.08 0.08
-ATOM 11 X RES 7 0.135 -1.164 -2.224 0.08 0.08
-ATOM 15 X RES 8 1.399 -0.152 -0.305 0.08 0.08
-ATOM 16 X RES 9 2.425 -0.344 -0.949 0.08 0.08
-ATOM 17 X RES 10 1.413 0.559 0.832 0.08 0.08
-ATOM 18 X RES 11 0.567 0.669 1.323 0.08 0.08
-ATOM 19 X RES 12 2.591 1.185 1.360 0.08 0.08
+ATOM 1 X RES 0 -2.942 1.090 0.576 1.00 1.00
+ATOM 5 X RES 1 -1.746 0.225 0.588 1.00 1.00
+ATOM 6 X RES 2 -1.389 -0.369 1.610 1.00 1.00
+ATOM 7 X RES 3 -1.076 0.114 -0.555 1.00 1.00
+ATOM 8 X RES 4 -1.373 0.606 -1.363 1.00 1.00
+ATOM 9 X RES 5 0.074 -0.769 -0.742 1.00 1.00
+ATOM 10 X RES 6 -0.076 -1.655 -0.148 1.00 1.00
+ATOM 11 X RES 7 0.135 -1.164 -2.224 1.00 1.00
+ATOM 15 X RES 8 1.399 -0.152 -0.305 1.00 1.00
+ATOM 16 X RES 9 2.425 -0.344 -0.949 1.00 1.00
+ATOM 17 X RES 10 1.413 0.559 0.832 1.00 1.00
+ATOM 18 X RES 11 0.567 0.669 1.323 1.00 1.00
+ATOM 19 X RES 12 2.591 1.185 1.360 1.00 1.00
END
REMARK TYPE=OPTIMAL
-ATOM 1 X RES 0 -2.934 1.080 0.613 0.08 0.08
-ATOM 5 X RES 1 -1.747 0.199 0.602 0.08 0.08
-ATOM 6 X RES 2 -1.408 -0.416 1.609 0.08 0.08
-ATOM 7 X RES 3 -1.069 0.120 -0.543 0.08 0.08
-ATOM 8 X RES 4 -1.359 0.634 -1.340 0.08 0.08
-ATOM 9 X RES 5 0.071 -0.767 -0.747 0.08 0.08
-ATOM 10 X RES 6 -0.077 -1.668 -0.185 0.08 0.08
-ATOM 11 X RES 7 0.130 -1.123 -2.247 0.08 0.08
-ATOM 15 X RES 8 1.405 -0.178 -0.286 0.08 0.08
-ATOM 16 X RES 9 2.448 -0.437 -0.875 0.08 0.08
-ATOM 17 X RES 10 1.400 0.597 0.804 0.08 0.08
-ATOM 18 X RES 11 0.546 0.748 1.249 0.08 0.08
-ATOM 19 X RES 12 2.594 1.212 1.344 0.08 0.08
+ATOM 1 X RES 0 -2.934 1.080 0.613 1.00 1.00
+ATOM 5 X RES 1 -1.747 0.199 0.602 1.00 1.00
+ATOM 6 X RES 2 -1.408 -0.416 1.609 1.00 1.00
+ATOM 7 X RES 3 -1.069 0.120 -0.543 1.00 1.00
+ATOM 8 X RES 4 -1.359 0.634 -1.340 1.00 1.00
+ATOM 9 X RES 5 0.071 -0.767 -0.747 1.00 1.00
+ATOM 10 X RES 6 -0.077 -1.668 -0.185 1.00 1.00
+ATOM 11 X RES 7 0.130 -1.123 -2.247 1.00 1.00
+ATOM 15 X RES 8 1.405 -0.178 -0.286 1.00 1.00
+ATOM 16 X RES 9 2.448 -0.437 -0.875 1.00 1.00
+ATOM 17 X RES 10 1.400 0.597 0.804 1.00 1.00
+ATOM 18 X RES 11 0.546 0.748 1.249 1.00 1.00
+ATOM 19 X RES 12 2.594 1.212 1.344 1.00 1.00
END
REMARK TYPE=OPTIMAL
-ATOM 1 X RES 0 -2.950 1.044 0.609 0.08 0.08
-ATOM 5 X RES 1 -1.758 0.170 0.592 0.08 0.08
-ATOM 6 X RES 2 -1.434 -0.470 1.584 0.08 0.08
-ATOM 7 X RES 3 -1.057 0.116 -0.545 0.08 0.08
-ATOM 8 X RES 4 -1.331 0.655 -1.325 0.08 0.08
-ATOM 9 X RES 5 0.086 -0.770 -0.750 0.08 0.08
-ATOM 10 X RES 6 -0.078 -1.681 -0.214 0.08 0.08
-ATOM 11 X RES 7 0.167 -1.086 -2.252 0.08 0.08
-ATOM 15 X RES 8 1.418 -0.195 -0.259 0.08 0.08
-ATOM 16 X RES 9 2.481 -0.518 -0.767 0.08 0.08
-ATOM 17 X RES 10 1.388 0.647 0.790 0.08 0.08
-ATOM 18 X RES 11 0.503 0.835 1.181 0.08 0.08
-ATOM 19 X RES 12 2.564 1.251 1.355 0.08 0.08
+ATOM 1 X RES 0 -2.950 1.044 0.609 1.00 1.00
+ATOM 5 X RES 1 -1.758 0.170 0.592 1.00 1.00
+ATOM 6 X RES 2 -1.434 -0.470 1.584 1.00 1.00
+ATOM 7 X RES 3 -1.057 0.116 -0.545 1.00 1.00
+ATOM 8 X RES 4 -1.331 0.655 -1.325 1.00 1.00
+ATOM 9 X RES 5 0.086 -0.770 -0.750 1.00 1.00
+ATOM 10 X RES 6 -0.078 -1.681 -0.214 1.00 1.00
+ATOM 11 X RES 7 0.167 -1.086 -2.252 1.00 1.00
+ATOM 15 X RES 8 1.418 -0.195 -0.259 1.00 1.00
+ATOM 16 X RES 9 2.481 -0.518 -0.767 1.00 1.00
+ATOM 17 X RES 10 1.388 0.647 0.790 1.00 1.00
+ATOM 18 X RES 11 0.503 0.835 1.181 1.00 1.00
+ATOM 19 X RES 12 2.564 1.251 1.355 1.00 1.00
END
REMARK TYPE=OPTIMAL
-ATOM 1 X RES 0 -2.949 1.024 0.634 0.08 0.08
-ATOM 5 X RES 1 -1.764 0.145 0.602 0.08 0.08
-ATOM 6 X RES 2 -1.447 -0.525 1.580 0.08 0.08
-ATOM 7 X RES 3 -1.053 0.120 -0.528 0.08 0.08
-ATOM 8 X RES 4 -1.317 0.686 -1.293 0.08 0.08
-ATOM 9 X RES 5 0.083 -0.759 -0.750 0.08 0.08
-ATOM 10 X RES 6 -0.096 -1.691 -0.248 0.08 0.08
-ATOM 11 X RES 7 0.181 -1.042 -2.267 0.08 0.08
-ATOM 15 X RES 8 1.423 -0.219 -0.239 0.08 0.08
-ATOM 16 X RES 9 2.486 -0.611 -0.689 0.08 0.08
-ATOM 17 X RES 10 1.386 0.678 0.758 0.08 0.08
-ATOM 18 X RES 11 0.499 0.919 1.116 0.08 0.08
-ATOM 19 X RES 12 2.567 1.275 1.325 0.08 0.08
+ATOM 1 X RES 0 -2.949 1.024 0.634 1.00 1.00
+ATOM 5 X RES 1 -1.764 0.145 0.602 1.00 1.00
+ATOM 6 X RES 2 -1.447 -0.525 1.580 1.00 1.00
+ATOM 7 X RES 3 -1.053 0.120 -0.528 1.00 1.00
+ATOM 8 X RES 4 -1.317 0.686 -1.293 1.00 1.00
+ATOM 9 X RES 5 0.083 -0.759 -0.750 1.00 1.00
+ATOM 10 X RES 6 -0.096 -1.691 -0.248 1.00 1.00
+ATOM 11 X RES 7 0.181 -1.042 -2.267 1.00 1.00
+ATOM 15 X RES 8 1.423 -0.219 -0.239 1.00 1.00
+ATOM 16 X RES 9 2.486 -0.611 -0.689 1.00 1.00
+ATOM 17 X RES 10 1.386 0.678 0.758 1.00 1.00
+ATOM 18 X RES 11 0.499 0.919 1.116 1.00 1.00
+ATOM 19 X RES 12 2.567 1.275 1.325 1.00 1.00
END
diff --git a/src/analysis/AnalysisBase.cpp b/src/analysis/AnalysisBase.cpp
index 4654ce6ca..588be2679 100644
--- a/src/analysis/AnalysisBase.cpp
+++ b/src/analysis/AnalysisBase.cpp
@@ -28,10 +28,9 @@ namespace PLMD {
namespace analysis {
void AnalysisBase::registerKeywords( Keywords& keys ){
- Action::registerKeywords( keys );
- ActionPilot::registerKeywords( keys );
- ActionAtomistic::registerKeywords( keys );
- ActionWithArguments::registerKeywords( keys );
+ Action::registerKeywords( keys ); ActionPilot::registerKeywords( keys );
+ ActionWithValue::registerKeywords( keys ); ActionAtomistic::registerKeywords( keys );
+ ActionWithArguments::registerKeywords( keys ); keys.remove("NUMERICAL_DERIVATIVES");
ActionWithVessel::registerKeywords( keys ); keys.remove("TOL"); keys.reset_style("TIMINGS","hidden"); keys.isAnalysis();
keys.add("atoms-2","USE_OUTPUT_DATA_FROM","use the ouput of the analysis performed by this object as input to your new analysis object");
}
@@ -39,43 +38,44 @@ void AnalysisBase::registerKeywords( Keywords& keys ){
AnalysisBase::AnalysisBase(const ActionOptions&ao):
Action(ao),
ActionPilot(ao),
+ActionWithValue(ao),
ActionAtomistic(ao),
ActionWithArguments(ao),
ActionWithVessel(ao),
my_input_data(NULL)
{
// We have an if statement here so that this doesn't break with READ_DISSIMILARITIES
- std::string datastr; if( keywords.exists("USE_OUTPUT_DATA_FROM") ) parse("USE_OUTPUT_DATA_FROM",datastr);
- if( keywords.exists("USE_OUTPUT_DATA_FROM") &&
- datastr.length()==0 &&
- !keywords.exists("REUSE_INPUT_DATA_FROM") ) error("input analysis action was not specified use USE_OUTPUT_DATA_FROM");
- if( datastr.length()>0 ){
- my_input_data=plumed.getActionSet().selectWithLabel<AnalysisBase*>( datastr );
- ReadAnalysisFrames* checkt = dynamic_cast<ReadAnalysisFrames*>( my_input_data );
- if( checkt ) error("READ_ANALYSIS_FRAMES should only be used in input to the FRAMES keyword");
- log.printf(" performing analysis on output from %s \n",datastr.c_str() );
- if( !my_input_data ) error("could not find analysis action named " + datastr );
- freq=my_input_data->freq; use_all_data=my_input_data->use_all_data;
- if( !use_all_data ) setStride( freq );
+ if( keywords.exists("USE_OUTPUT_DATA_FROM") ){
+ std::string datastr; parse("USE_OUTPUT_DATA_FROM",datastr);
+ if( keywords.style("USE_OUTPUT_DATA_FROM","atoms") && datastr.length()==0 ) error("input analysis action was not specified use USE_OUTPUT_DATA_FROM");
+ if( datastr.length()>0 ){
+ my_input_data=plumed.getActionSet().selectWithLabel<AnalysisBase*>( datastr );
+ log.printf(" performing analysis on output from %s \n",datastr.c_str() );
+ if( !my_input_data ) error("could not find analysis action named " + datastr );
+ addDependency( my_input_data );
+ }
}
}
+std::vector<std::string> AnalysisBase::getArgumentNames(){
+ std::vector<Value*> arg_p( getArgumentList() );
+ std::vector<std::string> argn( arg_p.size() );
+ for(unsigned i=0;i<arg_p.size();++i){
+ plumed_assert( i<argn.size() && i<arg_p.size() );
+ argn[i]=arg_p[i]->getName();
+ }
+ return argn;
+}
+
void AnalysisBase::update(){
- // Do nothing if we are just analysing at the end of the calculation
- if( use_all_data ) return ;
- // Check that we are on step
- plumed_dbg_assert( getStep()%freq==0 );
+ if( getStep()==0 || ( getStride()>0 && !onStep() ) ) return;
// And do the analysis
- if( getStep()>0 ) performAnalysis();
+ performAnalysis();
}
void AnalysisBase::runFinalJobs(){
- // Nothing to do if we are not analysing all the data in the trajectory
- if( !use_all_data ) return;
- // Erm ... user has done something weird
- // if( getNumberOfDataPoints()==0 ) error("no data is available for analysis");
- // And do the analysis
- if( use_all_data ) performAnalysis();
+ if( getStride()>0 ) return;
+ performAnalysis();
}
}
diff --git a/src/analysis/AnalysisBase.h b/src/analysis/AnalysisBase.h
index 0de903390..12727e050 100644
--- a/src/analysis/AnalysisBase.h
+++ b/src/analysis/AnalysisBase.h
@@ -25,7 +25,9 @@
#include "core/ActionPilot.h"
#include "core/ActionAtomistic.h"
#include "core/ActionWithArguments.h"
+#include "core/ActionWithValue.h"
#include "vesselbase/ActionWithVessel.h"
+#include "DataCollectionObject.h"
namespace PLMD {
@@ -42,18 +44,14 @@ This is the abstract base class to use for implementing new methods for analyzin
class AnalysisBase :
public ActionPilot,
+ public ActionWithValue,
public ActionAtomistic,
public ActionWithArguments,
public vesselbase::ActionWithVessel
{
friend class ReselectLandmarks;
friend class ReadDissimilarityMatrix;
-friend class AnalysisWithDataCollection;
protected:
-/// Just run the analysis a single time
- bool use_all_data;
-/// The frequency with which we are performing analysis
- unsigned freq;
/// The Analysis action that we are reusing data from
AnalysisBase* my_input_data;
public:
@@ -67,7 +65,7 @@ public:
/// Return the index of the data point in the base class
virtual unsigned getDataPointIndexInBase( const unsigned& idata ) const ;
/// Return the weight of the ith point
- virtual double getWeight( const unsigned& idata ) const ;
+ virtual double getWeight( const unsigned& idata );
/// Get the name of the metric that is being used
virtual std::string getMetricName() const ;
/// Are we using memory in this calculation this affects the weights of points
@@ -76,14 +74,18 @@ public:
virtual double getNormalization() const ;
/// Ensures that dissimilarities were set somewhere
virtual bool dissimilaritiesWereSet() const ;
+/// Get the information on how dissimilarities were calculated for output PDB
+ virtual std::string getDissimilarityInstruction() const ;
/// Get the squared dissimilarity between two reference configurations
virtual double getDissimilarity( const unsigned& i, const unsigned& j );
+/// Get the indices of the atoms that have been stored
+ virtual const std::vector<AtomNumber>& getAtomIndexes() const ;
/// Overwrite getArguments so we get arguments from underlying class
- virtual const std::vector<Value*> & getArguments() const ;
-/// Get the ith data point
- virtual void getDataPoint( const unsigned& idata, std::vector<double>& point, double& weight ) const ;
+ virtual std::vector<Value*> getArgumentList();
+/// Get the list of argument names in the base
+ std::vector<std::string> getArgumentNames();
/// Get a reference configuration (in dimensionality reduction this returns the projection)
- virtual ReferenceConfiguration* getReferenceConfiguration( const unsigned& idata, const bool& calcdist );
+ virtual DataCollectionObject& getStoredData( const unsigned& idata, const bool& calcdist );
/// This actually performs the analysis
virtual void performAnalysis()=0;
/// These overwrite things from inherited classes (this is a bit of a fudge)
@@ -98,8 +100,6 @@ public:
/// This calls the analysis to be performed in the final step of the calculation
/// i.e. when use_all_data is true
virtual void runFinalJobs();
-/// We would like a cleaner way of doing this if possible
- void confirmStride( const unsigned& istride, const unsigned& all );
};
inline
@@ -130,7 +130,7 @@ std::string AnalysisBase::getMetricName() const {
}
inline
-double AnalysisBase::getWeight( const unsigned& idata ) const {
+double AnalysisBase::getWeight( const unsigned& idata ){
return my_input_data->getWeight( idata );
}
@@ -155,23 +155,23 @@ double AnalysisBase::getDissimilarity( const unsigned& i, const unsigned& j ){
}
inline
-const std::vector<Value*> & AnalysisBase::getArguments() const {
- return my_input_data->getArguments();
+std::vector<Value*> AnalysisBase::getArgumentList(){
+ return my_input_data->getArgumentList();
}
inline
-void AnalysisBase::confirmStride( const unsigned& istride, const unsigned& all ){
- freq=istride; use_all_data=all;
+DataCollectionObject& AnalysisBase::getStoredData( const unsigned& idata, const bool& calcdist ){
+ return my_input_data->getStoredData( idata, calcdist );
}
inline
-void AnalysisBase::getDataPoint( const unsigned& idata, std::vector<double>& point, double& weight ) const {
- my_input_data->getDataPoint( idata, point, weight );
+const std::vector<AtomNumber>& AnalysisBase::getAtomIndexes() const {
+ return my_input_data->getAtomIndexes();
}
inline
-ReferenceConfiguration* AnalysisBase::getReferenceConfiguration( const unsigned& idata, const bool& calcdist ){
- return my_input_data->getReferenceConfiguration( idata, calcdist );
+std::string AnalysisBase::getDissimilarityInstruction() const {
+ return my_input_data->getDissimilarityInstruction();
}
}
diff --git a/src/analysis/AnalysisWithDataCollection.cpp b/src/analysis/AnalysisWithDataCollection.cpp
deleted file mode 100644
index e9ec9809f..000000000
--- a/src/analysis/AnalysisWithDataCollection.cpp
+++ /dev/null
@@ -1,365 +0,0 @@
-/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Copyright (c) 2012-2015 The plumed team
- (see the PEOPLE file at the root of the distribution for a list of names)
-
- See http://www.plumed-code.org for more information.
-
- This file is part of plumed, version 2.
-
- plumed is free software: you can redistribute it and/or modify
- it under the terms of the GNU Lesser General Public License as published by
- the Free Software Foundation, either version 3 of the License, or
- (at your option) any later version.
-
- plumed is distributed in the hope that it will be useful,
- but WITHOUT ANY WARRANTY; without even the implied warranty of
- MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
- GNU Lesser General Public License for more details.
-
- You should have received a copy of the GNU Lesser General Public License
- along with plumed. If not, see <http://www.gnu.org/licenses/>.
-+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
-#include "AnalysisWithDataCollection.h"
-#include "ReadAnalysisFrames.h"
-#include "reference/ReferenceConfiguration.h"
-#include "reference/ReferenceArguments.h"
-#include "reference/ReferenceAtoms.h"
-#include "reference/MetricRegister.h"
-#include "core/PlumedMain.h"
-#include "core/ActionSet.h"
-#include "core/Atoms.h"
-#include "tools/IFile.h"
-
-namespace PLMD {
-namespace analysis {
-
-void AnalysisWithDataCollection::registerKeywords( Keywords& keys ){
- AnalysisBase::registerKeywords( keys );
- keys.use("ARG"); keys.reset_style("ARG","atoms-1");
- keys.add("atoms-1","ATOMS","the atoms whose positions we are tracking for the purpose of analysing the data");
- keys.add("hidden","METRIC","how are we measuring the distances between configurations. If you have only arguments this will by default be the euclidean "
- "metric. You must specify a metric if you are analysing atoms. You can choose any of the metrics described in the part of the "
- "manual on \\ref dists. If your metric involves multiple different blocks of atoms then you can use repeated ATOMS keywords "
- "i.e. ATOMS1, ATOMS2 etc. You can also add additional information on your metric in this command.");
- keys.add("atoms-1","STRIDE","the frequency with which data should be stored for analysis. By default data is collected on every step");
- keys.add("atoms-1","RUN","the frequency with which to run the analysis algorithms.");
- keys.addFlag("USE_ALL_DATA",false,"just analyse all the data in the trajectory. This option should be used in tandem with ATOMS/ARG + STRIDE");
- keys.reserve("optional","FRAMES","with this keyword you can specify the atomic configurations that you would like to store using "
- "an COLLECT_FRAMES action. When the projection is output in dimensionality reduction you will then "
- "print the underlying atoms and their projection");
- keys.add("atoms-3","REUSE_INPUT_DATA_FROM","do a second form of analysis on the data stored by a previous analysis object");
- keys.add("optional","LOGWEIGHTS","list of actions that calculates log weights that should be used to weight configurations when calculating averages");
- keys.addFlag("WRITE_CHECKPOINT",false,"write out a checkpoint so that the analysis can be restarted in a later run. This option must be used in tandem with ATOMS/ARG + STRIDE + RUN.");
- keys.addFlag("NOMEMORY",false,"do a block averaging i.e. analyse each block of data separately. This option must be used in tandem with ATOMS/ARG + STRIDE + RUN.");
- keys.use("RESTART"); keys.use("UPDATE_FROM"); keys.use("UPDATE_UNTIL");
-}
-
-AnalysisWithDataCollection::AnalysisWithDataCollection( const ActionOptions& ao ):
-Action(ao),
-AnalysisBase(ao),
-nomemory(false),
-write_chq(false),
-idata(0),
-firstAnalysisDone(false),
-old_norm(0.0),
-myframes(NULL)
-{
- if( !my_input_data ){
- // Check for FRAMES keyword that allows us to read reference configurations from elsewhere
- std::string instring; if( keywords.exists("FRAMES") ) parse("FRAMES",instring);
- if( instring.length()>0 ){
- if( my_input_data ) error("frames keyword is not compatible with USE_OUTPUT_DATA_FROM");
- myframes=plumed.getActionSet().selectWithLabel<ReadAnalysisFrames*>( instring );
- if( !myframes ) error( instring + " is not the name of an object that collects trajectory data");
- log.printf(" frames are stored by object with label %s \n",instring.c_str() );
- freq=myframes->freq; use_all_data=myframes->use_all_data; setStride( myframes->getStride() );
- }
-
- // Check if we are using the input data from another action
- std::string datastr;
- if( keywords.exists("REUSE_INPUT_DATA_FROM") ) parse("REUSE_INPUT_DATA_FROM",datastr);
- if( datastr.length()>0 ) {
- if( myframes ) error("FRAMES command is incompatible with REUSE_INPUT_DATA_FROM");
- AnalysisWithDataCollection* checkd = plumed.getActionSet().selectWithLabel<AnalysisWithDataCollection*>( datastr );
- if( !checkd) error("cannot reuse input data from action with label " + datastr + " as this does not store data");
- ReadAnalysisFrames* checkt = dynamic_cast<ReadAnalysisFrames*>( checkd );
- if( checkt ) error("READ_ANALYSIS_FRAMES should only be used in association with READ_DISSSIMILARITY_MATRIX");
- my_input_data=dynamic_cast<AnalysisBase*>( checkd );
- log.printf(" performing analysis on input data stored in from %s \n",datastr.c_str() );
- freq=my_input_data->freq; use_all_data=my_input_data->use_all_data;
- if( !use_all_data ) setStride( freq );
- // If we are not using input data from elsewhere or output data from another object then
- // we must collect data from the trajectory
- } else {
- // Get information on numbers of atoms and argument names
- std::vector<std::string> argument_names( getNumberOfArguments() );
- for(unsigned i=0;i<getNumberOfArguments();++i) argument_names[i]=getPntrToArgument(i)->getName();
- if( getNumberOfArguments()>0 ) mypdb.addArgumentNames( argument_names );
- // Read in information on the metric that is being used in this analysis object
- if( keywords.exists("METRIC") ){
- std::string metrictmp; parse("METRIC",metrictmp);
- if( metrictmp.length()==0 ){
- if( keywords.exists("ARG") ) metricname="EUCLIDEAN";
- else metricname="OPTIMAL";
- } else {
- std::vector<std::string> metricwords = Tools::getWords( metrictmp );
- metricname=metricwords[0]; metricwords.erase(metricwords.begin());
- mypdb.addRemark( metricwords );
- }
- ReferenceConfiguration* checkref=metricRegister().create<ReferenceConfiguration>( metricname );
- // Check if we should read atoms
- ReferenceAtoms* hasatoms=dynamic_cast<ReferenceAtoms*>( checkref );
- if( hasatoms ){
- std::vector<AtomNumber> atom_numbers; parseAtomList("ATOMS",atom_numbers);
- if( atom_numbers.size()>0 ){
- log.printf(" monitoring positions of atoms ");
- for(unsigned i=0;i<atom_numbers.size();++i) log.printf("%d ",atom_numbers[i].serial() );
- log.printf("\n"); mypdb.addBlockEnd( atom_numbers.size() );
- } else {
- std::vector<AtomNumber> tmpatoms; mypdb.addBlockEnd(0);
- for(unsigned i=1;;++i){
- parseAtomList("ATOMS",i,tmpatoms);
- if( i==1 && tmpatoms.size()==0 ) error("no atom positions have been specified in input");
- else if( tmpatoms.size()==0 ) break;
- for(unsigned j=0;j<tmpatoms.size();++j) atom_numbers.push_back( tmpatoms[j] );
- mypdb.addBlockEnd( atom_numbers.size() );
- }
- }
- requestAtoms(atom_numbers); mypdb.setAtomNumbers( atom_numbers );
- }
- // Check if we should read arguments
- ReferenceArguments* hasargs=dynamic_cast<ReferenceArguments*>( checkref );
- if( !hasargs && getNumberOfArguments()!=0 ) error("use of arguments with metric type " + metricname + " is invalid");
- if( keywords.exists("ARG") && hasargs && getNumberOfArguments()==0 ) error("no arguments have been specified in input");
- if( hasatoms && hasargs ) error("currently dependencies break if you have both arguments and atoms"); // Not sure if this is really a problem anymore
- // And delte the fake reference we created
- delete checkref;
- log.printf(" storing data as %s type reference objects \n",metricname.c_str() );
- } else {
- metricname="";
- }
-
- if( !myframes ){
- // Read in the information about how often to run the analysis (storage is read in in ActionPilot.cpp)
- if( keywords.exists("USE_ALL_DATA") ){
- if( !keywords.exists("RUN") ) use_all_data=true;
- else parseFlag("USE_ALL_DATA",use_all_data);
- }
- if(!use_all_data){
- if( keywords.exists("RUN") ) parse("RUN",freq);
- // Setup everything given the ammount of data that we will have in each analysis
- if( freq%getStride()!= 0 ) error("Frequncy of running is not a multiple of the stride");
- // Check if we are doing block averaging
- nomemory=false;
- if( keywords.exists("NOMEMORY") ) parseFlag("NOMEMORY",nomemory);
- if(nomemory) log.printf(" doing block averaging and analysing each portion of trajectory separately\n");
- } else {
- log.printf(" analysing all data in trajectory\n");
- }
-
- // Read in stuff for reweighting of trajectories
- if( keywords.exists("LOGWEIGHTS") ){
- std::vector<std::string> wwstr; parseVector("LOGWEIGHTS",wwstr);
- if( wwstr.size()>0 ) log.printf(" reweighting using weights from ");
- std::vector<Value*> arg( getArguments() );
- for(unsigned i=0;i<wwstr.size();++i){
- ActionWithValue* val = plumed.getActionSet().selectWithLabel<ActionWithValue*>(wwstr[i]);
- if( !val ) error("could not find value named");
- weight_vals.push_back( val->copyOutput(val->getLabel()) );
- arg.push_back( val->copyOutput(val->getLabel()) );
- log.printf("%s ",wwstr[i].c_str() );
- }
- if( wwstr.size()>0 ) log.printf("\n");
- else log.printf(" weights are all equal to one\n");
- requestArguments( arg );
- }
- } else {
- nomemory = myframes->nomemory;
- }
-
- // Setup reference configuration objects to store data
- if( !use_all_data ){
- plumed_assert( !my_input_data );
- log.printf(" running analysis every %u steps\n",freq);
- unsigned ndata=freq/getStride(); data.resize(ndata); logweights.resize( ndata );
- for(unsigned i=0;i<ndata;++i) data[i]=metricRegister().create<ReferenceConfiguration>( metricname );
- }
-
- // Check if a check point is required (this should be got rid of at some point when we have proper checkpointing) GAT
- if( keywords.exists("WRITE_CHECKPOINT") ) parseFlag("WRITE_CHECKPOINT",write_chq);
- std::string filename = getName() + "_" + getLabel() + ".chkpnt";
- if( write_chq ) rfile.link(*this);
- if( getRestart() ){
- if( !write_chq ) warning("restarting without writing a checkpoint file is somewhat strange");
- // Read in data from input file
- readCheckPointFile( filename );
- // Setup the restart file (append mode)
- if( write_chq ) rfile.open( filename.c_str() ); // In append mode automatically because of restart
- // Run the analysis if we stoped in the middle of it last time
- log.printf(" restarting analysis with %u points read from restart file\n",idata);
- } else if( write_chq ){
- // Setup the restart file (delete any old one)
- rfile.open( filename.c_str() ); // In overwrite mode automatically because there is no restart
- }
- if( write_chq ){
- rfile.addConstantField("old_normalization");
- for(unsigned i=0;i<getNumberOfArguments();++i) rfile.setupPrintValue( getPntrToArgument(i) );
- }
- // This is the end of the stuff for the checkpoint file - hopefully get rid of all this in not too distant future GAT
- }
- }
-}
-
-AnalysisWithDataCollection::~AnalysisWithDataCollection(){
- for(unsigned i=0;i<data.size();++i ) delete data[i];
- if( write_chq ) rfile.close();
-}
-
-
-void AnalysisWithDataCollection::readCheckPointFile( const std::string& filename ){
- FILE* fp=fopen(filename.c_str(),"r"); double tstep, oldtstep; bool empty=(data.size()==0);
- if(fp!=NULL){
- bool do_read=true, first=true;
- while (do_read) {
- PDB tpdb;
- do_read=tpdb.readFromFilepointer(fp,plumed.getAtoms().usingNaturalUnits(),0.1/atoms.getUnits().getLength());
- if(do_read){
- if( empty ) data.push_back( metricRegister().create<ReferenceConfiguration>( metricname ) ); logweights.push_back(0);
- data[idata]->set( tpdb );
- data[idata]->parse("TIME",tstep);
- if( !first && ((tstep-oldtstep) - getStride()*plumed.getAtoms().getTimeStep())>plumed.getAtoms().getTimeStep() ){
- error("frequency of data storage in " + filename + " is not equal to frequency of data storage plumed.dat file");
- }
- data[idata]->parse("LOG_WEIGHT",logweights[idata]);
- data[idata]->parse("OLD_NORM",old_norm);
- data[idata]->checkRead();
- idata++; first=false; oldtstep=tstep;
- } else {
- break;
- }
- }
- fclose(fp);
- }
- if(old_norm>0) firstAnalysisDone=true;
-}
-
-double AnalysisWithDataCollection::getWeight( const unsigned& idat ) const {
- if( !my_input_data ){ plumed_dbg_assert( idat<data.size() ); return data[idat]->getWeight(); }
- return AnalysisBase::getWeight( idat );
-}
-
-void AnalysisWithDataCollection::getDataPoint( const unsigned& idat, std::vector<double>& point, double& weight ) const {
- if( !my_input_data ){
- plumed_dbg_assert( idat<data.size() && point.size()==getNumberOfArguments() );
- weight = data[idat]->getWeight();
- for(unsigned i=0;i<point.size();++i) point[i]=data[idat]->getReferenceArgument(i);
- } else {
- AnalysisBase::getDataPoint( idat, point, weight );
- }
-}
-
-ReferenceConfiguration* AnalysisWithDataCollection::getReferenceConfiguration( const unsigned& idat, const bool& calcdist ){
- if( !my_input_data ){
- plumed_dbg_assert( idat<data.size() );
- if( !calcdist && myframes ) return myframes->getReferenceConfiguration( idat, false );
- return data[idat];
- }
- return AnalysisBase::getReferenceConfiguration( idat, calcdist );
-}
-
-void AnalysisWithDataCollection::update(){
- if( my_input_data ){ AnalysisBase::update(); return; }
- // Ignore first bit of data if we are not using all data - this is a weird choice - I am not sure I understand GAT (perhaps this should be changed)?
- if( !use_all_data && getStep()==0 ) return ;
-
- // This bit does the collection of data
- if( idata<logweights.size() || use_all_data ){
- double ww=0; for(unsigned i=0;i<weight_vals.size();++i) ww+=weight_vals[i]->get();
-
- // Pass the atom positions to the pdb
- mypdb.setAtomPositions( getPositions() );
- // Pass the argument values to the pdb
- for(unsigned i=0;i<getNumberOfArguments();++i){
- mypdb.setArgumentValue( getPntrToArgument(i)->getName(), getArgument(i) );
- }
- // Could add stuff for mahalanobis distance etc here eventually but for now unecessary
-
- if(use_all_data){
- data.push_back( metricRegister().create<ReferenceConfiguration>( metricname ) );
- plumed_dbg_assert( data.size()==idata+1 );
- data[idata]->set( mypdb ); logweights.push_back(ww);
- } else {
- // Get the arguments and store them in a vector of vectors
- // We have to clear all properties from previous analyses prior to setting the data
- data[idata]->clearAllProperties(); data[idata]->set( mypdb ); logweights[idata] = ww;
- }
-
- // Write data to checkpoint file
- if( write_chq ){
- rfile.rewind();
- if( plumed.getAtoms().usingNaturalUnits() ) data[idata]->print( 1.0, rfile, getTime(), logweights[idata], old_norm );
- else data[idata]->print( atoms.getUnits().getLength()/0.1, rfile, getTime(), logweights[idata], old_norm );
- rfile.flush();
- }
- // Increment data counter
- idata++;
- }
-
- // This makes sure analysis is done when it should be done
- if( !use_all_data ){
- if( getStep()>0 && getStep()%freq==0 ) runAnalysis();
- else if( idata==logweights.size() ) error("something has gone wrong. Probably a wrong initial time on restart");
- }
-}
-
-void AnalysisWithDataCollection::runFinalJobs(){
- if( my_input_data ){ AnalysisBase::runFinalJobs(); return; }
- if( use_all_data ) runAnalysis();
-}
-
-void AnalysisWithDataCollection::runAnalysis(){
- // Note : could add multiple walkers here - simply read in the data from all
- // other walkers here if we are writing the check points.
-
- // Ensure weights are not finalized if we are using readDissimilarityMatrix
- if( logweights.size()>0 ){
- // Check for errors
- if( getNumberOfDataPoints()==0 ) error("no data is available for analysis");
- if( idata!=logweights.size() ) error("something has gone wrong. Am trying to run analysis but I don't have sufficient data");
- norm=0; // Reset normalization constant
- if( weight_vals.empty() ){
- for(unsigned i=0;i<logweights.size();++i){
- data[i]->setWeight(1.0); norm+=1.0;
- }
- } else if( nomemory ){
- // Find the maximum weight
- double maxweight=logweights[0];
- for(unsigned i=1;i<getNumberOfDataPoints();++i){
- if(logweights[i]>maxweight) maxweight=logweights[i];
- }
- // Calculate normalization constant
- for(unsigned i=0;i<logweights.size();++i){
- norm+=exp( logweights[i]-maxweight );
- }
- // Calculate weights (no memory)
- for(unsigned i=0;i<logweights.size();++i) data[i]->setWeight( exp( logweights[i]-maxweight ) );
- // Calculate normalized weights (with memory)
- } else {
- // Calculate normalization constant
- for(unsigned i=0;i<logweights.size();++i){
- norm+=exp( logweights[i] );
- }
- if( !firstAnalysisDone ) old_norm=1.0;
- // Calculate weights (with memory)
- for(unsigned i=0;i<logweights.size();++i) data[i]->setWeight( exp( logweights[i] ) / old_norm );
- if( !firstAnalysisDone ) old_norm=0.0;
- }
- }
- // And run the analysis
- performAnalysis(); idata=0;
- // Update total normalization constant
- old_norm+=norm; firstAnalysisDone=true;
-}
-
-}
-}
diff --git a/src/analysis/AnalysisWithDataCollection.h b/src/analysis/AnalysisWithDataCollection.h
deleted file mode 100644
index bd13900da..000000000
--- a/src/analysis/AnalysisWithDataCollection.h
+++ /dev/null
@@ -1,157 +0,0 @@
-/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Copyright (c) 2012-2014 The plumed team
- (see the PEOPLE file at the root of the distribution for a list of names)
-
- See http://www.plumed-code.org for more information.
-
- This file is part of plumed, version 2.
-
- plumed is free software: you can redistribute it and/or modify
- it under the terms of the GNU Lesser General Public License as published by
- the Free Software Foundation, either version 3 of the License, or
- (at your option) any later version.
-
- plumed is distributed in the hope that it will be useful,
- but WITHOUT ANY WARRANTY; without even the implied warranty of
- MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
- GNU Lesser General Public License for more details.
-
- You should have received a copy of the GNU Lesser General Public License
- along with plumed. If not, see <http://www.gnu.org/licenses/>.
-+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
-#ifndef __PLUMED_analysis_AnalysisWithDataCollection_h
-#define __PLUMED_analysis_AnalysisWithDataCollection_h
-
-#include "AnalysisBase.h"
-#include "tools/PDB.h"
-
-namespace PLMD {
-
-class ReferenceConfiguration;
-
-namespace analysis {
-
-class ReadAnalysisFrames;
-
-class AnalysisWithDataCollection : public AnalysisBase {
-friend class EuclideanDissimilarityMatrix;
-friend class ReadDissimilarityMatrix;
-private:
-/// Are we treating each block of data separately
- bool nomemory;
-/// Are we writing a checkpoint file
- bool write_chq;
-/// The biases we are using in reweighting and the args we store them separately
- std::vector<Value*> weight_vals;
-/// The piece of data we are inserting
- unsigned idata;
-/// The data we are going to analyze
- std::vector<ReferenceConfiguration*> data;
-/// The weights of all the data points
- std::vector<double> logweights;
-/// Have we analyzed the data for the first time
- bool firstAnalysisDone;
-/// The value of the old normalization constant
- double norm, old_norm;
-/// This allows you to output trajectory data with the projections
-/// in EUCLIDEAN_DISSIMLAIRITIES and READ_DISSIMILARITY_MATRIX
- ReadAnalysisFrames* myframes;
-/// Data is collected from the trajectory by passing it to this pdb. These pdb
-/// files are then read by the ReferenceConfigurations in data
- PDB mypdb;
-/// The type of metric we are using to measure distances
- std::string metricname;
-/// The checkpoint file --- really I would like to get rid of this and have some universal mechanism and a single file GT
- OFile rfile;
-/// Perform the analysis -- we have a funciton as it is called from both runFinalJobs() and upate()
- void runAnalysis();
-/// Read the checkpoint file (this is used to read the nodes in readDissimilarityMatrix)
- void readCheckPointFile( const std::string& filename );
-public:
- static void registerKeywords( Keywords& keys );
- AnalysisWithDataCollection(const ActionOptions&);
- ~AnalysisWithDataCollection();
-/// Return the number of arguments (this overwrites the one in ActionWithArguments)
- unsigned getNumberOfArguments() const;
-/// Return the number of data points
- virtual unsigned getNumberOfDataPoints() const ;
-/// Return the index of the data point in the base class
- virtual unsigned getDataPointIndexInBase( const unsigned& idata ) const ;
-/// Get the name of the metric we are using
- virtual std::string getMetricName() const ;
-/// Return the weight of the ith point
- virtual double getWeight( const unsigned& idata ) const ;
-/// Are we using memory in this calculation this affects the weights
- virtual bool usingMemory() const ;
-/// Return the normalisation constant for the calculation
- virtual double getNormalization() const ;
-/// By default dissimilarities are not set - they are only set in dissimilarity objects
- virtual bool dissimilaritiesWereSet() const ;
-/// Get the ith data point
- virtual void getDataPoint( const unsigned& idata, std::vector<double>& point, double& weight ) const ;
-/// Get a reference configuration (in dimensionality reduction this returns the projection)
- virtual ReferenceConfiguration* getReferenceConfiguration( const unsigned& idat, const bool& calcdist );
-/// Now we can get the arguments from the right place
- const std::vector<Value*> & getArguments() const ;
-/// This stores the data and calls the analysis to be performed
- void update();
-/// This does the analysis if it is to be done in the final step of the calculation
- void runFinalJobs();
-};
-
-inline
-unsigned AnalysisWithDataCollection::getNumberOfDataPoints() const {
- if( !my_input_data ) return data.size();
- return AnalysisBase::getNumberOfDataPoints();
-}
-
-inline
-std::string AnalysisWithDataCollection::getMetricName() const {
- if( !my_input_data ) return metricname;
- return AnalysisBase::getMetricName();
-}
-
-
-inline
-unsigned AnalysisWithDataCollection::getDataPointIndexInBase( const unsigned& idata ) const {
- if( !my_input_data ) return idata;
- return AnalysisBase::getDataPointIndexInBase( idata );
-}
-
-inline
-bool AnalysisWithDataCollection::usingMemory() const {
- if( !my_input_data ) return !nomemory;
- return AnalysisBase::usingMemory();
-}
-
-inline
-bool AnalysisWithDataCollection::dissimilaritiesWereSet() const {
- if( !my_input_data ) return false;
- return AnalysisBase::dissimilaritiesWereSet();
-}
-
-inline
-double AnalysisWithDataCollection::getNormalization() const {
- if( !my_input_data ){
- if( nomemory || !firstAnalysisDone ) return norm;
- return ( 1. + norm/old_norm );
- }
- return AnalysisBase::getNormalization();
-}
-
-inline
-unsigned AnalysisWithDataCollection::getNumberOfArguments() const {
- unsigned nargs=ActionWithArguments::getNumberOfArguments();
- return nargs - weight_vals.size();
-}
-
-inline
-const std::vector<Value*> & AnalysisWithDataCollection::getArguments() const {
- if( !my_input_data ) return ActionWithArguments::getArguments();
- return AnalysisBase::getArguments();
-}
-
-}
-}
-
-#endif
diff --git a/src/analysis/DataCollectionObject.cpp b/src/analysis/DataCollectionObject.cpp
new file mode 100644
index 000000000..2b9152f27
--- /dev/null
+++ b/src/analysis/DataCollectionObject.cpp
@@ -0,0 +1,63 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Copyright (c) 2012-2015 The plumed team
+ (see the PEOPLE file at the root of the distribution for a list of names)
+
+ See http://www.plumed-code.org for more information.
+
+ This file is part of plumed, version 2.
+
+ plumed is free software: you can redistribute it and/or modify
+ it under the terms of the GNU Lesser General Public License as published by
+ the Free Software Foundation, either version 3 of the License, or
+ (at your option) any later version.
+
+ plumed is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+ GNU Lesser General Public License for more details.
+
+ You should have received a copy of the GNU Lesser General Public License
+ along with plumed. If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#include "DataCollectionObject.h"
+#include "tools/PDB.h"
+
+namespace PLMD {
+namespace analysis {
+
+void DataCollectionObject::setAtomNumbersAndArgumentNames( const std::vector<AtomNumber>& ind, const std::vector<std::string>& arg_names ){
+ indices.resize( ind.size() ); positions.resize( indices.size() );
+ for(unsigned i=0;i<ind.size();++i) indices[i]=ind[i];
+ for(unsigned i=0;i<arg_names.size();++i) args.insert( std::pair<std::string,double>( arg_names[i], 0.0 ) );
+}
+
+void DataCollectionObject::setAtomPositions( const std::vector<Vector>& pos ){
+ plumed_dbg_assert( pos.size()==positions.size() && pos.size()==indices.size() );
+ for(unsigned i=0;i<positions.size();++i) positions[i]=pos[i];
+}
+
+void DataCollectionObject::setArgument( const std::string& name, const double& value ){
+ std::map<std::string,double>::iterator it = args.find(name);
+ if( it!=args.end() ) it->second = value;
+ else args.insert( std::pair<std::string,double>( name, value ) );
+}
+
+bool DataCollectionObject::transferDataToPDB( PDB& mypdb ){
+ // Check if PDB contains argument names
+ std::vector<std::string> pdb_args( mypdb.getArgumentNames() );
+ // Now set the argument values
+ std::map<std::string,double>::iterator it;
+ for(unsigned i=0;i<pdb_args.size();++i){
+ it=args.find( pdb_args[i] );
+ if( it==args.end() ) return false;
+ mypdb.setArgumentValue( pdb_args[i], it->second );
+ }
+ // Now set the atomic positions
+ std::vector<AtomNumber> pdb_pos( mypdb.getAtomNumbers() );
+ if( pdb_pos.size()==positions.size() ) mypdb.setAtomPositions( positions );
+ else if( pdb_pos.size()>0 ) plumed_merror("This feature is currently not ready");
+ return true;
+}
+
+}
+}
diff --git a/src/analysis/DataCollectionObject.h b/src/analysis/DataCollectionObject.h
new file mode 100644
index 000000000..df44aa377
--- /dev/null
+++ b/src/analysis/DataCollectionObject.h
@@ -0,0 +1,73 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Copyright (c) 2012-2014 The plumed team
+ (see the PEOPLE file at the root of the distribution for a list of names)
+
+ See http://www.plumed-code.org for more information.
+
+ This file is part of plumed, version 2.
+
+ plumed is free software: you can redistribute it and/or modify
+ it under the terms of the GNU Lesser General Public License as published by
+ the Free Software Foundation, either version 3 of the License, or
+ (at your option) any later version.
+
+ plumed is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+ GNU Lesser General Public License for more details.
+
+ You should have received a copy of the GNU Lesser General Public License
+ along with plumed. If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#ifndef __PLUMED_analysis_DataCollectionObject_h
+#define __PLUMED_analysis_DataCollectionObject_h
+
+#include <map>
+#include <vector>
+#include "tools/Vector.h"
+#include "tools/AtomNumber.h"
+
+namespace PLMD {
+
+class PDB;
+
+namespace analysis {
+
+class DataCollectionObject {
+friend class ReadAnalysisFrames;
+private:
+/// The list of atom numbers that are stored in the object
+ std::vector<AtomNumber> indices;
+/// The list of atomic positions
+ std::vector<Vector> positions;
+/// The map containing the arguments that we are storing
+ std::map<std::string,double> args;
+public:
+/// Set the names and atom numbers
+ void setAtomNumbersAndArgumentNames( const std::vector<AtomNumber>& ind, const std::vector<std::string>& arg_names );
+/// Set the positions of all the atoms
+ void setAtomPositions( const std::vector<Vector>& pos );
+/// Set the value of one of the arguments
+ void setArgument( const std::string& name, const double& value );
+/// Return one of the atomic positions
+ Vector getAtomPosition( const AtomNumber& ind ) const ;
+/// Get the value of one of the arguments
+ double getArgumentValue( const std::string& name ) const ;
+/// Transfer the data inside the object to a PDB object
+ bool transferDataToPDB( PDB& mypdb );
+};
+
+inline
+Vector DataCollectionObject::getAtomPosition( const AtomNumber& ind ) const {
+ return positions[ind.index()];
+}
+
+inline
+double DataCollectionObject::getArgumentValue( const std::string& name ) const {
+ return args.find(name)->second;
+}
+
+}
+}
+
+#endif
diff --git a/src/analysis/EuclideanDissimilarityMatrix.cpp b/src/analysis/EuclideanDissimilarityMatrix.cpp
index fdbb8ac29..f7e7a7dba 100644
--- a/src/analysis/EuclideanDissimilarityMatrix.cpp
+++ b/src/analysis/EuclideanDissimilarityMatrix.cpp
@@ -19,8 +19,10 @@
You should have received a copy of the GNU Lesser General Public License
along with plumed. If not, see <http://www.gnu.org/licenses/>.
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
-#include "AnalysisWithDataCollection.h"
+#include "AnalysisBase.h"
+#include "tools/PDB.h"
#include "core/ActionRegister.h"
+#include "reference/MetricRegister.h"
#include "reference/ReferenceConfiguration.h"
//+PLUMEDOC ANALYSIS EUCLIDEAN_DISSIMILARITIES
@@ -35,8 +37,10 @@ Calculate the matrix of dissimilarities between a trajectory of atomic configura
namespace PLMD {
namespace analysis {
-class EuclideanDissimilarityMatrix : public AnalysisWithDataCollection {
+class EuclideanDissimilarityMatrix : public AnalysisBase {
private:
+ PDB mypdb;
+ std::string mtype;
Matrix<double> dissimilarities;
public:
static void registerKeywords( Keywords& keys );
@@ -45,6 +49,8 @@ public:
void performAnalysis();
/// This ensures that classes that use this data know that dissimilarities were set
bool dissimilaritiesWereSet() const { return true; }
+/// Get information on how to calculate dissimilarities
+ std::string getDissimilarityInstruction() const ;
/// Get the squared dissimilarity between two reference configurations
double getDissimilarity( const unsigned& i, const unsigned& j );
/// This is just to deal with ActionWithVessel
@@ -54,14 +60,57 @@ public:
PLUMED_REGISTER_ACTION(EuclideanDissimilarityMatrix,"EUCLIDEAN_DISSIMILARITIES")
void EuclideanDissimilarityMatrix::registerKeywords( Keywords& keys ){
- AnalysisWithDataCollection::registerKeywords( keys );
- keys.reset_style("METRIC","atoms-1"); keys.use("FRAMES");
+ AnalysisBase::registerKeywords( keys ); keys.use("ARG"); keys.reset_style("ARG","optional");
+ keys.add("compulsory","METRIC","EUCLIDEAN","the method that you are going to use to measure the distances between points");
+ keys.add("atoms","ATOMS","the list of atoms that you are going to use in the measure of distance that you are using");
}
EuclideanDissimilarityMatrix::EuclideanDissimilarityMatrix( const ActionOptions& ao ):
Action(ao),
-AnalysisWithDataCollection(ao)
+AnalysisBase(ao)
{
+ parse("METRIC",mtype); std::vector<AtomNumber> atoms;
+ if( my_input_data->getNumberOfAtoms()>0 ){
+ parseAtomList("ATOMS",atoms);
+ if( atoms.size()!=0 ){
+ mypdb.setAtomNumbers( atoms );
+ for(unsigned i=0;i<atoms.size();++i){
+ bool found=false;
+ for(unsigned j=0;j<my_input_data->getAtomIndexes().size();++j){
+ if( my_input_data->getAtomIndexes()[j]==atoms[i] ){ found=true; break; }
+ }
+ if( !found ){
+ std::string num; Tools::convert( atoms[i].serial(), num );
+ error("atom number " + num + " is not stored in any action that has been input");
+ }
+ }
+ mypdb.addBlockEnd( atoms.size() );
+ } else if( getNumberOfArguments()==0 ){
+ mypdb.setAtomNumbers( my_input_data->getAtomIndexes() );
+ mypdb.addBlockEnd( my_input_data->getAtomIndexes().size() );
+ if( mtype=="EUCLIDEAN" ) mtype="OPTIMAL";
+ }
+ }
+ log.printf(" measuring distances using %s metric \n",mtype.c_str() );
+ if( my_input_data->getArgumentNames().size()>0 ){
+ if( getNumberOfArguments()==0 && atoms.size()==0 ){
+ std::vector<std::string> argnames( my_input_data->getArgumentNames() );
+ mypdb.setArgumentNames( argnames ); requestArguments( my_input_data->getArgumentList() );
+ } else {
+ std::vector<Value*> myargs( getArguments() );
+ std::vector<std::string> inargnames( my_input_data->getArgumentNames() );
+ std::vector<std::string> argnames( myargs.size() );
+ for(unsigned i=0;i<myargs.size();++i){
+ argnames[i]=myargs[i]->getName();
+ bool found=false;
+ for(unsigned j=0;j<inargnames.size();++j){
+ if( argnames[i]==inargnames[j] ){ found=true; break; }
+ }
+ if( !found ) error("input named " + my_input_data->getLabel() + " does not store/calculate quantity named " + argnames[i] );
+ }
+ mypdb.setArgumentNames( argnames ); requestArguments( myargs );
+ }
+ }
}
void EuclideanDissimilarityMatrix::performAnalysis(){
@@ -71,23 +120,22 @@ void EuclideanDissimilarityMatrix::performAnalysis(){
}
}
+std::string EuclideanDissimilarityMatrix::getDissimilarityInstruction() const {
+ return "TYPE=" + mtype;
+}
+
double EuclideanDissimilarityMatrix::getDissimilarity( const unsigned& iframe, const unsigned& jframe ){
plumed_dbg_assert( iframe<getNumberOfDataPoints() && jframe<getNumberOfDataPoints() );
if( !usingLowMem() ){
if( dissimilarities(iframe,jframe)>0. ){ return dissimilarities(iframe,jframe); }
}
if( iframe!=jframe ){
- ReferenceConfiguration* myref1; ReferenceConfiguration* myref2;
- if( my_input_data ){ myref1=AnalysisBase::getReferenceConfiguration(iframe,true); myref2=AnalysisBase::getReferenceConfiguration(jframe,true); }
- else { myref1 = data[iframe]; myref2 = data[jframe]; }
-// if( myref1->getNumberOfProperties()>0 ){
-// if( !usingLowMem() ) dissimilarities(iframe,jframe) = dissimilarities(jframe,iframe) = property_distance( myref1, myref2, true );
-// else return property_distance( myref1, myref2, true );
-// } else {
- if( !usingLowMem() ) dissimilarities(iframe,jframe) = dissimilarities(jframe,iframe) = distance( getPbc(), getArguments(), myref1, myref2, true );
- else return distance( getPbc(), getArguments(), myref1, myref2, true );
-// }
- return dissimilarities(iframe,jframe);
+ double dd;
+ getStoredData( iframe, true ).transferDataToPDB( mypdb ); ReferenceConfiguration* myref1=metricRegister().create<ReferenceConfiguration>(mtype, mypdb);
+ getStoredData( jframe, true ).transferDataToPDB( mypdb ); ReferenceConfiguration* myref2=metricRegister().create<ReferenceConfiguration>(mtype, mypdb);
+ if( !usingLowMem() ) dd=dissimilarities(iframe,jframe) = dissimilarities(jframe,iframe) = distance( getPbc(), getArguments(), myref1, myref2, true );
+ else dd=distance( getPbc(), getArguments(), myref1, myref2, true );
+ delete myref1; delete myref2; return dd;
}
return 0.0;
}
diff --git a/src/analysis/LandmarkSelectionBase.h b/src/analysis/LandmarkSelectionBase.h
index 2fc604bf7..f1b23cef4 100644
--- a/src/analysis/LandmarkSelectionBase.h
+++ b/src/analysis/LandmarkSelectionBase.h
@@ -51,11 +51,9 @@ public:
/// Return the index of the data point in the base class
unsigned getDataPointIndexInBase( const unsigned& idata ) const ;
/// Get the weight
- double getWeight( const unsigned& idata ) const ;
-/// Get the ith data point
- void getDataPoint( const unsigned& idata, std::vector<double>& point, double& weight ) const ;
+ double getWeight( const unsigned& idata );
/// Get a reference configuration
- ReferenceConfiguration* getReferenceConfiguration( const unsigned& idat, const bool& calcdist );
+ DataCollectionObject& getStoredData( const unsigned& idat, const bool& calcdist );
/// Select landmark configurations
void performAnalysis();
virtual void selectLandmarks()=0;
@@ -76,18 +74,13 @@ unsigned LandmarkSelectionBase::getDataPointIndexInBase( const unsigned& idata )
}
inline
-double LandmarkSelectionBase::getWeight( const unsigned& idata ) const {
+double LandmarkSelectionBase::getWeight( const unsigned& idata ){
return lweights[idata];
}
inline
-void LandmarkSelectionBase::getDataPoint( const unsigned& idata, std::vector<double>& point, double& weight ) const {
- AnalysisBase::getDataPoint( landmark_indices[idata], point, weight );
-}
-
-inline
-ReferenceConfiguration* LandmarkSelectionBase::getReferenceConfiguration( const unsigned& idat, const bool& calcdist ){
- return AnalysisBase::getReferenceConfiguration( landmark_indices[idat], calcdist );
+DataCollectionObject& LandmarkSelectionBase::getStoredData( const unsigned& idat, const bool& calcdist ){
+ return AnalysisBase::getStoredData( landmark_indices[idat], calcdist );
}
inline
diff --git a/src/analysis/OutputColvarFile.cpp b/src/analysis/OutputColvarFile.cpp
index f132d313a..3278688a7 100644
--- a/src/analysis/OutputColvarFile.cpp
+++ b/src/analysis/OutputColvarFile.cpp
@@ -19,7 +19,7 @@
You should have received a copy of the GNU Lesser General Public License
along with plumed. If not, see <http://www.gnu.org/licenses/>.
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
-#include "AnalysisWithDataCollection.h"
+#include "AnalysisBase.h"
#include "reference/ReferenceAtoms.h"
#include "reference/ReferenceArguments.h"
#include "core/ActionRegister.h"
@@ -44,10 +44,11 @@ using that dimensionality reduction algorithms out-of-sample extension algorithm
*/
//+ENDPLUMEDOC
-class OutputColvarFile : public AnalysisWithDataCollection {
+class OutputColvarFile : public AnalysisBase {
private:
std::string fmt;
std::string filename;
+ std::vector<std::string> req_vals;
public:
static void registerKeywords( Keywords& keys );
OutputColvarFile( const ActionOptions& );
@@ -58,56 +59,44 @@ public:
PLUMED_REGISTER_ACTION(OutputColvarFile,"OUTPUT_ANALYSIS_DATA_TO_COLVAR")
void OutputColvarFile::registerKeywords( Keywords& keys ){
- AnalysisWithDataCollection::registerKeywords( keys );
+ AnalysisBase::registerKeywords( keys ); keys.use("ARG");
keys.add("compulsory","FILE","the name of the file to output to");
+ keys.add("compulsory","STRIDE","0","the frequency with which to perform the required analysis and to output the data. The default value of 0 tells plumed to use all the data");
keys.add("optional","FMT","the format to output the data using");
- keys.reset_style("ATOMS","hidden"); keys.reset_style("STRIDE","hidden");
- keys.reset_style("RUN","hidden"); keys.reset_style("USE_ALL_DATA","hidden");
- keys.reset_style("REUSE_INPUT_DATA_FROM","hidden");
- keys.reset_style("WRITE_CHECKPOINT","hidden"); keys.reset_style("NOMEMORY","hidden");
- keys.reset_style("RESTART","hidden"); keys.reset_style("UPDATE_FROM","hidden");
- keys.reset_style("UPDATE_UNTIL","hidden"); keys.reset_style("ARG","hidden");
}
OutputColvarFile::OutputColvarFile( const ActionOptions& ao ):
Action(ao),
-AnalysisWithDataCollection(ao),
+AnalysisBase(ao),
fmt("%f")
{
parse("FILE",filename); parse("FMT",fmt);
if( !getRestart() ){ OFile ofile; ofile.link(*this); ofile.setBackupString("analysis"); ofile.backupAllFiles(filename); }
log.printf(" printing data to file named %s \n",filename.c_str() );
+ if( getArguments().size()==0 ){
+ std::vector<std::string> tmp_vals( my_input_data->getArgumentNames() );
+ req_vals.resize( tmp_vals.size() ); for(unsigned i=0;i<tmp_vals.size();++i) req_vals[i]=tmp_vals[i];
+ } else {
+ req_vals.resize( getArguments().size() ); for(unsigned i=0;i<req_vals.size();++i) req_vals[i]=getPntrToArgument(i)->getName();
+ }
+ plumed_assert( req_vals.size()>0 );
+ log.printf(" outputting %s", req_vals[0].c_str() );
+ for(unsigned i=1;i<req_vals.size();++i) log.printf(",", req_vals[i].c_str() );
+ log.printf("\n");
}
void OutputColvarFile::performAnalysis(){
-
// Output the embedding as long lists of data
OFile gfile; gfile.link(*this);
gfile.setBackupString("analysis");
gfile.fmtField(fmt+" ");
gfile.open( filename.c_str() );
- ReferenceConfiguration* myp = getReferenceConfiguration(0,false);
- if( myp->getNumberOfProperties()==0 ){
- plumed_assert( !dynamic_cast<ReferenceAtoms*>( myp ) );
- for(unsigned j=0;j<myp->getReferenceArguments().size();++j) gfile.setupPrintValue( getArguments()[j] );
- }
-
// Print embedding coordinates
for(unsigned i=0;i<getNumberOfDataPoints();++i){
- ReferenceConfiguration* mypoint=getReferenceConfiguration(i,false);
- for(unsigned j=0;j<mypoint->getNumberOfProperties();++j){
- gfile.printField( mypoint->getPropertyName(j), mypoint->getPropertyValue(j) );
- }
- if( mypoint->getNumberOfProperties()==0 ){
- ReferenceArguments* myref=dynamic_cast<ReferenceArguments*>( mypoint );
- plumed_assert( myref );
- for(unsigned j=0;j<myref->getReferenceArguments().size();++j){
- gfile.printField( getArguments()[j], myref->getReferenceArgument(j) );
- }
- }
- gfile.printField( "weight", getWeight(i) );
- gfile.printField();
+ DataCollectionObject& mydata=getStoredData(i, false);
+ for(unsigned j=0;j<req_vals.size();++j) gfile.printField( req_vals[j], mydata.getArgumentValue(req_vals[j]) );
+ gfile.printField( "weight", getWeight(i) ); gfile.printField();
}
gfile.close();
}
diff --git a/src/analysis/OutputPDBFile.cpp b/src/analysis/OutputPDBFile.cpp
index 9de73ac54..2641ee474 100644
--- a/src/analysis/OutputPDBFile.cpp
+++ b/src/analysis/OutputPDBFile.cpp
@@ -19,7 +19,7 @@
You should have received a copy of the GNU Lesser General Public License
along with plumed. If not, see <http://www.gnu.org/licenses/>.
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
-#include "AnalysisWithDataCollection.h"
+#include "AnalysisBase.h"
#include "reference/ReferenceAtoms.h"
#include "reference/ReferenceArguments.h"
#include "core/ActionRegister.h"
@@ -27,6 +27,7 @@
#include "core/ActionSet.h"
#include "core/Atoms.h"
#include "core/SetupMolInfo.h"
+#include "tools/PDB.h"
namespace PLMD {
namespace analysis {
@@ -40,8 +41,9 @@ This can be used to output the data that has been stored in an Analysis object.
*/
//+ENDPLUMEDOC
-class OutputPDBFile : public AnalysisWithDataCollection {
+class OutputPDBFile : public AnalysisBase {
private:
+ PDB mypdb;
std::string fmt;
std::string filename;
public:
@@ -54,22 +56,21 @@ public:
PLUMED_REGISTER_ACTION(OutputPDBFile,"OUTPUT_ANALYSIS_DATA_TO_PDB")
void OutputPDBFile::registerKeywords( Keywords& keys ){
- AnalysisWithDataCollection::registerKeywords( keys );
+ AnalysisBase::registerKeywords( keys );
keys.add("compulsory","FILE","the name of the file to output to");
keys.add("optional","FMT","the format to use in the output file");
- keys.reset_style("ATOMS","hidden"); keys.reset_style("STRIDE","hidden");
- keys.reset_style("RUN","hidden"); keys.reset_style("USE_ALL_DATA","hidden");
- keys.reset_style("REUSE_INPUT_DATA_FROM","hidden");
- keys.reset_style("WRITE_CHECKPOINT","hidden"); keys.reset_style("NOMEMORY","hidden");
- keys.reset_style("RESTART","hidden"); keys.reset_style("UPDATE_FROM","hidden");
- keys.reset_style("UPDATE_UNTIL","hidden"); keys.reset_style("ARG","hidden");
+ keys.add("compulsory","STRIDE","0","the frequency with which to perform the required analysis and to output the data. The default value of 0 tells plumed to use all the data");
}
OutputPDBFile::OutputPDBFile( const ActionOptions& ao ):
Action(ao),
-AnalysisWithDataCollection(ao),
+AnalysisBase(ao),
fmt("%f")
{
+ // Get setup the pdb
+ mypdb.setAtomNumbers( my_input_data->getAtomIndexes() );
+ mypdb.setArgumentNames( my_input_data->getArgumentNames() );
+
// Find a moldata object
std::vector<SetupMolInfo*> moldat=plumed.getActionSet().select<SetupMolInfo*>();
if( moldat.empty() ) warning("PDB output files do not have atom types unless you use MOLDATA");
@@ -84,15 +85,15 @@ void OutputPDBFile::performAnalysis(){
std::vector<SetupMolInfo*> moldat=plumed.getActionSet().select<SetupMolInfo*>();
if( moldat.size()>1 ) error("you should only have one MOLINFO action in your input file");
SetupMolInfo* mymoldat=NULL; if( moldat.size()==1 ) mymoldat=moldat[0];
-
// Output the embedding in plumed pdb format
OFile afile; afile.link(*this); afile.setBackupString("analysis"); std::size_t psign=fmt.find("%");
afile.open( filename.c_str() ); std::string descr="REMARK WEIGHT=%-" + fmt.substr(psign+1) + "\n";
for(unsigned j=0;j<getNumberOfDataPoints();++j){
afile.printf("DESCRIPTION: analysis data from calculation done by %s at time %f \n",getLabel().c_str(),getTime() );
- afile.printf(descr.c_str(),getWeight(j) );
- if( plumed.getAtoms().usingNaturalUnits() ) getReferenceConfiguration(j,false)->print( 1.0, mymoldat, afile, fmt );
- else getReferenceConfiguration(j,false)->print( plumed.getAtoms().getUnits().getLength()/0.1, mymoldat, afile, fmt );
+ if( dissimilaritiesWereSet() ) afile.printf("REMARK %s \n", getDissimilarityInstruction().c_str() );
+ afile.printf(descr.c_str(),getWeight(j) ); getStoredData(j,false).transferDataToPDB( mypdb );
+ if( plumed.getAtoms().usingNaturalUnits() ) mypdb.print( 1.0, mymoldat, afile, fmt );
+ else mypdb.print( plumed.getAtoms().getUnits().getLength()/0.1, mymoldat, afile, fmt );
}
afile.close();
}
diff --git a/src/analysis/PrintDissimilarityMatrix.cpp b/src/analysis/PrintDissimilarityMatrix.cpp
index f0aa68fc3..c2eb9e3f9 100644
--- a/src/analysis/PrintDissimilarityMatrix.cpp
+++ b/src/analysis/PrintDissimilarityMatrix.cpp
@@ -53,6 +53,7 @@ void PrintDissimilarityMatrix::registerKeywords( Keywords& keys ){
AnalysisBase::registerKeywords( keys );
keys.add("compulsory","FILE","name of file on which to output the data");
keys.add("optional","FMT","the format to use for the output of numbers");
+ keys.add("compulsory","STRIDE","0","the frequency with which to perform the required analysis and to output the data. The default value of 0 tells plumed to use all the data");
}
PrintDissimilarityMatrix::PrintDissimilarityMatrix( const ActionOptions& ao ):
diff --git a/src/analysis/ReadAnalysisFrames.cpp b/src/analysis/ReadAnalysisFrames.cpp
index ea9c5c4ec..f747dfcc1 100644
--- a/src/analysis/ReadAnalysisFrames.cpp
+++ b/src/analysis/ReadAnalysisFrames.cpp
@@ -39,14 +39,100 @@ namespace analysis {
PLUMED_REGISTER_ACTION(ReadAnalysisFrames,"COLLECT_FRAMES")
void ReadAnalysisFrames::registerKeywords( Keywords& keys ){
- AnalysisWithDataCollection::registerKeywords( keys );
- keys.remove("ARG"); keys.remove("SERIAL"); keys.remove("USE_OUTPUT_DATA_FROM");
+ AnalysisBase::registerKeywords( keys );
+ keys.remove("SERIAL"); keys.remove("USE_OUTPUT_DATA_FROM"); keys.use("ARG");
+ keys.add("atoms-1","ATOMS","the atoms whose positions we are tracking for the purpose of analysing the data");
+ keys.add("atoms-1","STRIDE","the frequency with which data should be stored for analysis. By default data is collected on every step");
+ keys.add("compulsory","CLEAR","0","the frequency with which data should all be deleted and restarted");
+ keys.add("optional","LOGWEIGHTS","list of actions that calculates log weights that should be used to weight configurations when calculating averages");
}
ReadAnalysisFrames::ReadAnalysisFrames( const ActionOptions& ao ):
Action(ao),
-AnalysisWithDataCollection(ao)
+AnalysisBase(ao),
+clearonnextstep(false)
{
+ parse("CLEAR",clearstride);
+ if( clearstride!=0 ) log.printf(" clearing stored data every %d steps\n");
+ // Get the names of the argumes
+ argument_names.resize( getNumberOfArguments() );
+ for(unsigned i=0;i<getNumberOfArguments();++i) argument_names[i]=getPntrToArgument(i)->getName();
+ // Find the atom numbers to read in
+ parseAtomList("ATOMS",atom_numbers);
+ if( atom_numbers.size()>0 ){
+ log.printf(" monitoring positions of atoms ");
+ for(unsigned i=0;i<atom_numbers.size();++i) log.printf("%d ",atom_numbers[i].serial() );
+ log.printf("\n"); requestAtoms(atom_numbers);
+ }
+
+ // Get stuff for any reweighting that should go on
+ std::vector<std::string> wwstr; parseVector("LOGWEIGHTS",wwstr);
+ if( wwstr.size()>0 ) log.printf(" reweighting using weights from ");
+ std::vector<Value*> arg( ActionWithArguments::getArguments() );
+ for(unsigned i=0;i<wwstr.size();++i){
+ ActionWithValue* val = plumed.getActionSet().selectWithLabel<ActionWithValue*>(wwstr[i]);
+ if( !val ) error("could not find value named");
+ weight_vals.push_back( val->copyOutput(val->getLabel()) );
+ arg.push_back( val->copyOutput(val->getLabel()) );
+ log.printf("%s ",wwstr[i].c_str() );
+ }
+ if( wwstr.size()>0 ) log.printf("\n");
+ else log.printf(" weights are all equal to one\n");
+ requestArguments( arg );
+}
+
+std::vector<Value*> ReadAnalysisFrames::getArgumentList(){
+ std::vector<Value*> arg_vals( ActionWithArguments::getArguments() );
+ for(unsigned i=0;i<weight_vals.size();++i) arg_vals.erase(arg_vals.end()-1);
+ return arg_vals;
+}
+
+std::string ReadAnalysisFrames::getDissimilarityInstruction() const {
+ return "TYPE=UNKNOWN";
+}
+
+const std::vector<AtomNumber>& ReadAnalysisFrames::getAtomIndexes() const {
+ return getAbsoluteIndexes();
+}
+
+void ReadAnalysisFrames::calculateWeights(){
+ weights_calculated=true;
+ weights.resize( logweights.size() );
+ if( weight_vals.empty() ){
+ for(unsigned i=0;i<logweights.size();++i) weights[i]=1.0;
+ } else {
+ // Find the maximum weight
+ double maxweight=logweights[0];
+ for(unsigned i=1;i<getNumberOfDataPoints();++i){
+ if(logweights[i]>maxweight) maxweight=logweights[i];
+ }
+ // Calculate weights (no memory) -- business here with maxweight is to prevent overflows
+ for(unsigned i=0;i<logweights.size();++i) weights[i]=exp( logweights[i]-maxweight );
+ }
+}
+
+void ReadAnalysisFrames::update(){
+ if( getStep()==0 ) return;
+ // Delete everything we stored now that it has been analysed
+ if( clearonnextstep ){
+ my_data_stash.clear(); my_data_stash.resize(0);
+ logweights.clear(); logweights.resize(0);
+ clearonnextstep=false;
+ }
+
+ // Get the weight and store it in the weights array
+ double ww=0; for(unsigned i=0;i<weight_vals.size();++i) ww+=weight_vals[i]->get();
+ weights_calculated=false; logweights.push_back(ww);
+
+ // Now create the data collection object and push it back to be stored
+ unsigned index = my_data_stash.size(); my_data_stash.push_back( DataCollectionObject() );
+ my_data_stash[index].setAtomNumbersAndArgumentNames( atom_numbers, argument_names );
+ my_data_stash[index].setAtomPositions( getPositions() );
+ for(unsigned i=0;i<argument_names.size();++i) my_data_stash[index].setArgument( argument_names[i], getArgument(i) );
+
+ if( clearstride>0 ){
+ if( getStep()%clearstride==0 ) clearonnextstep=true;
+ }
}
}
diff --git a/src/analysis/ReadAnalysisFrames.h b/src/analysis/ReadAnalysisFrames.h
index 17c07b6c0..3da79c53d 100644
--- a/src/analysis/ReadAnalysisFrames.h
+++ b/src/analysis/ReadAnalysisFrames.h
@@ -22,21 +22,82 @@
#ifndef __PLUMED_analysis_ReadAnalysisFrames_h
#define __PLUMED_analysis_ReadAnalysisFrames_h
-#include "AnalysisWithDataCollection.h"
+#include "AnalysisBase.h"
namespace PLMD {
namespace analysis {
-class ReadAnalysisFrames : public AnalysisWithDataCollection {
+class ReadAnalysisFrames : public AnalysisBase {
+private:
+/// The frequency with which to clear the data stash
+ unsigned clearstride;
+ bool clearonnextstep;
+/// The list of argument names that we are storing
+ std::vector<std::string> argument_names;
+/// The list of atom numbers that we are storing
+ std::vector<AtomNumber> atom_numbers;
+/// The biases we are using in reweighting and the args we store them separately
+ std::vector<Value*> weight_vals;
+/// The weights of all the data points
+ bool weights_calculated;
+ std::vector<double> logweights, weights;
+/// The data that has been collected from the trajectory
+ std::vector<DataCollectionObject> my_data_stash;
+/// Calculate the weights of the various points from the logweights
+ void calculateWeights();
public:
static void registerKeywords( Keywords& keys );
explicit ReadAnalysisFrames( const ActionOptions& ao );
-/// Select landmark configurations
+ void update();
+/// This does nothing
void performAnalysis(){}
/// This does nothing - it just ensures the final class is not abstract
void performTask( const unsigned& , const unsigned& , MultiValue& ) const { plumed_error(); }
+/// Get the number of data points
+ unsigned getNumberOfDataPoints() const ;
+/// Get the index of the data point
+ unsigned getDataPointIndexInBase( const unsigned& idata ) const ;
+/// Get the input arguments
+ std::vector<Value*> getArgumentList();
+/// Have dissimilarities between thses objects been calculated
+ bool dissimilaritiesWereSet() const ;
+/// How are dissimilarities calcualted is not known
+ std::string getDissimilarityInstruction() const ;
+/// Get the weight of one of the objects
+ double getWeight( const unsigned& idat );
+/// Get the reference configuration
+ DataCollectionObject & getStoredData( const unsigned& idata, const bool& calcdist );
+/// Get the list of atoms that are being stored
+ const std::vector<AtomNumber>& getAtomIndexes() const ;
};
+inline
+unsigned ReadAnalysisFrames::getNumberOfDataPoints() const {
+ return my_data_stash.size();
+}
+
+inline
+unsigned ReadAnalysisFrames::getDataPointIndexInBase( const unsigned& idata ) const {
+ return idata;
+}
+
+inline
+bool ReadAnalysisFrames::dissimilaritiesWereSet() const {
+ return false;
+}
+
+inline
+double ReadAnalysisFrames::getWeight( const unsigned& idat ){
+ if( !weights_calculated ) calculateWeights();
+ return weights[idat];
+}
+
+inline
+DataCollectionObject & ReadAnalysisFrames::getStoredData( const unsigned& idata, const bool& calcdist ){
+ plumed_dbg_assert( idata<my_data_stash.size() );
+ return my_data_stash[idata];
+}
+
}
}
#endif
diff --git a/src/analysis/ReadDissimilarityMatrix.cpp b/src/analysis/ReadDissimilarityMatrix.cpp
index 40f7407dd..8bd9247dd 100644
--- a/src/analysis/ReadDissimilarityMatrix.cpp
+++ b/src/analysis/ReadDissimilarityMatrix.cpp
@@ -44,7 +44,7 @@ namespace analysis {
class ReadDissimilarityMatrix : public AnalysisBase {
private:
unsigned nnodes;
- ReferenceConfiguration* fake_data;
+ DataCollectionObject fake_data;
std::string fname, wfile;
// Matrix<double> dissimilarities;
std::vector<std::vector<double> > dissimilarities;
@@ -52,22 +52,21 @@ private:
public:
static void registerKeywords( Keywords& keys );
ReadDissimilarityMatrix( const ActionOptions& ao );
- ~ReadDissimilarityMatrix();
unsigned getNumberOfDataPoints() const ;
/// This gives an error as if we read in the matrix we dont have the coordinates
- ReferenceConfiguration* getReferenceConfiguration( const unsigned& idata, const bool& calcdist );
-/// This gives an error as if we read in the matrix we dont have the coordinates
- void getDataPoint( const unsigned& idata, std::vector<double>& point, double& weight ) const ;
+ DataCollectionObject& getStoredData( const unsigned& idata, const bool& calcdist );
/// Tell everyone we have dissimilarities
bool dissimilaritiesWereSet() const { return true; }
/// Get the dissimilarity between two data points
double getDissimilarity( const unsigned& , const unsigned& );
/// Get the weight from the input file
- double getWeight( const unsigned& idata ) const ;
+ double getWeight( const unsigned& idata );
/// Just tell plumed to stop
void update();
/// Read in the dissimilarity matrix
- void performAnalysis();
+ void runFinalJobs();
+/// This does nothing
+ void performAnalysis(){};
/// Overwrite virtual function in base class
void performTask( const unsigned& , const unsigned& , MultiValue& ) const { plumed_error(); }
};
@@ -75,32 +74,21 @@ public:
PLUMED_REGISTER_ACTION(ReadDissimilarityMatrix,"READ_DISSIMILARITY_MATRIX")
void ReadDissimilarityMatrix::registerKeywords( Keywords& keys ){
- AnalysisBase::registerKeywords( keys ); keys.remove("USE_OUTPUT_DATA_FROM");
+ AnalysisBase::registerKeywords( keys );
keys.add("compulsory","FILE","an input file containing the matrix of dissimilarities");
- keys.add("optional","FRAMES","with this keyword you can specify the atomic configurations that you would like to store using "
- "an COLLECT_FRAMES action. When the projection is output in dimensionality reduction you will then "
- "print the underlying atoms and their projection");
keys.add("optional","WFILE","input file containing weights of points");
+ keys.reset_style("USE_OUTPUT_DATA_FROM","optional");
}
ReadDissimilarityMatrix::ReadDissimilarityMatrix( const ActionOptions& ao ):
Action(ao),
AnalysisBase(ao),
-nnodes(1),
-fake_data(NULL)
+nnodes(1)
{
- std::string mytraj; parse("FRAMES",mytraj);
- if( mytraj.length()>0 ){
- ReadAnalysisFrames* mtraj = plumed.getActionSet().selectWithLabel<ReadAnalysisFrames*>( mytraj );
- if( !mtraj ) error(mytraj + " is not the label of a READ_ANALYSIS_FRAMES object");
- my_input_data = dynamic_cast<AnalysisBase*>( mtraj ); my_input_data->use_all_data=true;
- } else {
- fake_data=metricRegister().create<ReferenceConfiguration>( "OPTIMAL" );
- }
-
+ setStride(1); // Set the stride equal to one to ensure we don't get stuck in an infinite loop
std::vector<ActionSetup*> setupActions=plumed.getActionSet().select<ActionSetup*>();
- if( mytraj.length()>0 && (plumed.getActionSet().size()-setupActions.size())!=1 ) error("should only be this action and the READ_ANALYSIS_FRAMES command in the input file");
- if( mytraj.length()==0 && plumed.getActionSet().size()!=0 ) error("read dissimilarity matrix command must be at top of input file");
+ if( my_input_data && (plumed.getActionSet().size()-setupActions.size())!=1 ) error("should only be this action and the READ_ANALYSIS_FRAMES command in the input file");
+ if( !my_input_data && plumed.getActionSet().size()!=0 ) error("read dissimilarity matrix command must be at top of input file");
parse("FILE",fname);
log.printf(" reading dissimilarity matrix from file %s \n",fname.c_str() );
@@ -108,19 +96,11 @@ fake_data(NULL)
if( wfile.length()>0 ) log.printf(" reading weights of nodes from file named %s \n",wfile.c_str() );
else log.printf(" setting weights of all nodes equal to one\n");
-
- // We have to set the information on how often we are reading data from the trajectory and how
- // often we are running here so that the code behaves
- use_all_data=true; freq=1; setStride(1);
-}
-
-ReadDissimilarityMatrix::~ReadDissimilarityMatrix(){
- if( fake_data ) delete fake_data;
}
void ReadDissimilarityMatrix::update(){ if(!my_input_data) plumed.stop(); }
-void ReadDissimilarityMatrix::performAnalysis(){
+void ReadDissimilarityMatrix::runFinalJobs(){
IFile mfile; mfile.open(fname);
// Read in first line
std::vector<std::string> words; nnodes=0;
@@ -164,19 +144,13 @@ double ReadDissimilarityMatrix::getDissimilarity( const unsigned& iframe, const
return dissimilarities[iframe][jframe]*dissimilarities[iframe][jframe];
}
-ReferenceConfiguration* ReadDissimilarityMatrix::getReferenceConfiguration( const unsigned& idata, const bool& calcdist ){
+DataCollectionObject& ReadDissimilarityMatrix::getStoredData( const unsigned& idata, const bool& calcdist ){
plumed_massert( !calcdist, "cannot calc dist as this data was read in from input");
- if( my_input_data ) return AnalysisBase::getReferenceConfiguration( idata, calcdist );
+ if( my_input_data ) return AnalysisBase::getStoredData( idata, calcdist );
return fake_data;
- return NULL;
-}
-
-void ReadDissimilarityMatrix::getDataPoint( const unsigned& idata, std::vector<double>& point, double& weight ) const {
- if( my_input_data ){ AnalysisBase::getDataPoint( idata, point, weight ); return; }
- plumed_merror("cannot get data points from read in dissmimilarity matrix");
}
-double ReadDissimilarityMatrix::getWeight( const unsigned& idata ) const {
+double ReadDissimilarityMatrix::getWeight( const unsigned& idata ){
plumed_assert( idata<dissimilarities.size() ); return weights[idata];
}
diff --git a/src/analysis/ReselectLandmarks.cpp b/src/analysis/ReselectLandmarks.cpp
index aed1a41e5..9b4c7adf2 100644
--- a/src/analysis/ReselectLandmarks.cpp
+++ b/src/analysis/ReselectLandmarks.cpp
@@ -63,8 +63,7 @@ LandmarkSelectionBase(ao)
if( !mylandmarks ) error("input to LANDMARKS is not a landmark selection action");
nlandmarks = mylandmarks->nlandmarks;
- if( (mylandmarks->my_input_data)->getNumberOfDataPoints()!=my_input_data->getNumberOfDataPoints() ||
- mylandmarks->use_all_data!=my_input_data->use_all_data ) error("mismatch between ammount of landmark class and base class");
+ if( (mylandmarks->my_input_data)->getNumberOfDataPoints()!=my_input_data->getNumberOfDataPoints() ) error("mismatch between ammount of landmark class and base class");
}
void ReselectLandmarks::selectLandmarks(){
diff --git a/src/colvar/DRMSD.cpp b/src/colvar/DRMSD.cpp
index ef8376b42..11c047773 100644
--- a/src/colvar/DRMSD.cpp
+++ b/src/colvar/DRMSD.cpp
@@ -148,7 +148,7 @@ PLUMED_COLVAR_INIT(ao), pbc_(true), myvals(1,0), mypack(0,0,myvals)
std::string type; parse("TYPE",type);
drmsd_= metricRegister().create<PLMD::DRMSD>( type );
drmsd_->setBoundsOnDistances( !nopbc, lcutoff, ucutoff );
- drmsd_->set( pdb );
+ drmsd_->read( pdb );
checkRead();
std::vector<AtomNumber> atoms;
diff --git a/src/colvar/PropertyMap.cpp b/src/colvar/PropertyMap.cpp
index 89658cfad..391928839 100644
--- a/src/colvar/PropertyMap.cpp
+++ b/src/colvar/PropertyMap.cpp
@@ -117,12 +117,11 @@ PathMSDBase(ao)
addComponentWithDerivatives("zzz"); componentIsNotPeriodic("zzz");
//reparse the REMARK field and pick the index
for(unsigned i=0;i<pdbv.size();i++){
- vector<std::string> myv(pdbv[i].getRemark());
// now look for X=1.34555 Y=5.6677
vector<double> labelvals;
for(unsigned j=0;j<labels.size();j++){
double val;
- if(Tools::parse(myv,labels[j],val)){labelvals.push_back(val);}
+ if( pdbv[i].getArgumentValue(labels[j],val) ){labelvals.push_back(val);}
else{
char buf[500];
sprintf(buf,"PROPERTY LABEL \" %s \" NOT FOUND IN REMARK FOR FRAME %u \n",labels[j].c_str(),i);
diff --git a/src/core/ActionWithArguments.cpp b/src/core/ActionWithArguments.cpp
index 2490129bb..29a0b057c 100644
--- a/src/core/ActionWithArguments.cpp
+++ b/src/core/ActionWithArguments.cpp
@@ -210,15 +210,10 @@ void ActionWithArguments::interpretArgumentList(const std::vector<std::string>&
}
void ActionWithArguments::expandArgKeywordInPDB( PDB& pdb ){
- std::vector<std::string> pdb_remark=pdb.getRemark();
- std::vector<std::string> arg_names;
- bool found=Tools::parseVector(pdb_remark,"ARG",arg_names);
- if( found ){
+ std::vector<std::string> arg_names = pdb.getArgumentNames();
+ if( arg_names.size()>0 ){
std::vector<Value*> arg_vals;
interpretArgumentList( arg_names, arg_vals );
- std::string new_args="ARG=" + arg_vals[0]->getName();
- for(unsigned i=1;i<arg_vals.size();++i) new_args = new_args + "," + arg_vals[i]->getName();
- pdb.setArgKeyword( new_args );
}
}
diff --git a/src/dimred/DimensionalityReductionBase.cpp b/src/dimred/DimensionalityReductionBase.cpp
index 3473046ad..76700bc81 100644
--- a/src/dimred/DimensionalityReductionBase.cpp
+++ b/src/dimred/DimensionalityReductionBase.cpp
@@ -45,6 +45,7 @@ dimredbase(NULL)
}
// Retrieve the dimension in the low dimensionality space
+ nlow=0;
if( dimredbase ){
nlow=dimredbase->nlow;
log.printf(" projecting in %u dimensional space \n",nlow);
@@ -53,15 +54,26 @@ dimredbase(NULL)
if( nlow<1 ) error("dimensionality of low dimensional space must be at least one");
log.printf(" projecting in %u dimensional space \n",nlow);
}
+ // Now add fake components to the underlying ActionWithValue for the arguments
+ std::string num;
+ for(unsigned i=0;i<nlow;++i){
+ Tools::convert(i+1,num); addComponent( num ); componentIsNotPeriodic( num );
+ }
}
-ReferenceConfiguration* DimensionalityReductionBase::getReferenceConfiguration( const unsigned& idat, const bool& calcdist ){
- ReferenceConfiguration* myref = my_input_data->getReferenceConfiguration( idat, calcdist ); std::string num; myref->clearAllProperties();
- for(unsigned i=0;i<nlow;++i){ Tools::convert(i+1,num); myref->attachProperty( getLabel() + "." + num, projections(idat,i) ); }
+analysis::DataCollectionObject& DimensionalityReductionBase::getStoredData( const unsigned& idat, const bool& calcdist ){
+ analysis::DataCollectionObject& myref=AnalysisBase::getStoredData(idat,calcdist); std::string num;
+ for(unsigned i=0;i<nlow;++i){ Tools::convert(i+1,num); myref.setArgument( getLabel() + "." + num, projections(idat,i) ); }
return myref;
}
-void DimensionalityReductionBase::getDataPoint( const unsigned& idata, std::vector<double>& point, double& weight ) const {
+std::vector<Value*> DimensionalityReductionBase::getArgumentList(){
+ std::vector<Value*> arglist( analysis::AnalysisBase::getArgumentList() );
+ for(unsigned i=0;i<nlow;++i) arglist.push_back( getPntrToComponent(i) );
+ return arglist;
+}
+
+void DimensionalityReductionBase::getProjection( const unsigned& idata, std::vector<double>& point, double& weight ){
if( point.size()!=nlow ) point.resize( nlow );
weight = getWeight(idata); for(unsigned i=0;i<nlow;++i) point[i]=projections(idata,i);
}
@@ -76,7 +88,7 @@ void DimensionalityReductionBase::performAnalysis(){
if( dimredbase ){
std::vector<double> newp( nlow ); double w;
for(unsigned i=0;i<getNumberOfDataPoints();++i){
- dimredbase->getDataPoint( i, newp, w ); plumed_dbg_assert( newp.size()==nlow );
+ dimredbase->getProjection( i, newp, w ); plumed_dbg_assert( newp.size()==nlow );
for(unsigned j=0;j<nlow;++j) projections(i,j)=newp[j];
}
}
diff --git a/src/dimred/DimensionalityReductionBase.h b/src/dimred/DimensionalityReductionBase.h
index ca8a887e9..902bfd5da 100644
--- a/src/dimred/DimensionalityReductionBase.h
+++ b/src/dimred/DimensionalityReductionBase.h
@@ -45,11 +45,13 @@ public:
static void registerKeywords( Keywords& keys );
DimensionalityReductionBase( const ActionOptions& );
/// Get the ith data point (this returns the projection)
- virtual void getDataPoint( const unsigned& idata, std::vector<double>& point, double& weight ) const ;
+ void getProjection( const unsigned& idata, std::vector<double>& point, double& weight );
/// Get a reference configuration (this returns the projection)
- virtual ReferenceConfiguration* getReferenceConfiguration( const unsigned& idata, const bool& calcdist );
+ analysis::DataCollectionObject& getStoredData( const unsigned& idata, const bool& calcdist );
/// Actually perform the analysis
void performAnalysis();
+/// Overwrite getArguments so we get arguments from underlying class
+ std::vector<Value*> getArgumentList();
/// Calculate the projections of points
virtual void calculateProjections( const Matrix<double>& , Matrix<double>& )=0;
/// Set one of the elements in the target vector. This target vector is used
diff --git a/src/dimred/PCA.cpp b/src/dimred/PCA.cpp
index e9f407b3e..0f30f9ce8 100644
--- a/src/dimred/PCA.cpp
+++ b/src/dimred/PCA.cpp
@@ -19,12 +19,13 @@
You should have received a copy of the GNU Lesser General Public License
along with plumed. If not, see <http://www.gnu.org/licenses/>.
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
-#include "analysis/AnalysisWithDataCollection.h"
+#include "analysis/AnalysisBase.h"
#include "tools/Matrix.h"
#include "reference/Direction.h"
#include "reference/MetricRegister.h"
#include "reference/ReferenceConfiguration.h"
#include "reference/ReferenceValuePack.h"
+#include "analysis/ReadAnalysisFrames.h"
#include "core/ActionRegister.h"
//+PLUMEDOC DIMRED PCA
@@ -92,21 +93,21 @@ PCA ARG=d1,d2,d3,d4,d5,d6 METRIC=EUCLIDEAN STRIDE=5 RUN=1000 NLOW_DIM=2 REWEIGHT
namespace PLMD {
namespace dimred {
-class PCA : public analysis::AnalysisWithDataCollection {
+class PCA : public analysis::AnalysisBase {
private:
unsigned ndim;
+/// The way we are measuring distances
+ std::string mtype;
/// The position of the reference configuration (the one we align to)
- ReferenceConfiguration* myref;
+ PDB mypdb;
/// The eigenvectors for the atomic displacements
Matrix<Vector> atom_eigv;
/// The eigenvectors for the displacements in argument space
Matrix<double> arg_eigv;
std::string ofilename, fmt;
- PDB mypdb;
public:
static void registerKeywords( Keywords& keys );
explicit PCA(const ActionOptions&ao);
- ~PCA();
void performAnalysis();
void performTask( const unsigned& , const unsigned& , MultiValue& ) const { plumed_error(); }
};
@@ -114,7 +115,9 @@ public:
PLUMED_REGISTER_ACTION(PCA,"PCA")
void PCA::registerKeywords( Keywords& keys ){
- AnalysisWithDataCollection::registerKeywords( keys );
+ AnalysisBase::registerKeywords( keys ); keys.use("ARG"); keys.reset_style("ARG","optional");
+ keys.add("compulsory","METRIC","EUCLIDEAN","the method that you are going to use to measure the distances between points");
+ keys.add("atoms","ATOMS","the list of atoms that you are going to use in the measure of distance that you are using");
keys.add("compulsory","NLOW_DIM","number of PCA coordinates required");
keys.add("compulsory","OFILE","the file on which to output the eigenvectors");
keys.add("compulsory","FMT","%f","the format to use for output files");
@@ -122,23 +125,56 @@ void PCA::registerKeywords( Keywords& keys ){
PCA::PCA(const ActionOptions&ao):
Action(ao),
-AnalysisWithDataCollection(ao)
+AnalysisBase(ao)
{
- // Setup reference configuration
- log.printf(" performing PCA analysis using %s metric \n", getMetricName().c_str() );
- myref = metricRegister().create<ReferenceConfiguration>( getMetricName() );
- std::vector<std::string> argnames( getNumberOfArguments() );
- for(unsigned i=0;i<argnames.size();++i){
- if( getArguments()[i]->isPeriodic() ) error("cannot run PCA with periodic variables");
- argnames[i] = getArguments()[i]->getName();
+ // Get the input PDB file from the underlying ReadAnalysisFrames object
+ analysis::ReadAnalysisFrames* myframes = dynamic_cast<analysis::ReadAnalysisFrames*>( my_input_data );
+ if( !myframes ) error("input to PCA should be ReadAnalysisFrames object");
+ parse("METRIC",mtype); std::vector<AtomNumber> atoms;
+ log.printf(" performing PCA analysis using %s metric \n", mtype.c_str() );
+ if( my_input_data->getNumberOfAtoms()>0 ){
+ parseAtomList("ATOMS",atoms);
+ if( atoms.size()!=0 ){
+ mypdb.setAtomNumbers( atoms );
+ for(unsigned i=0;i<atoms.size();++i){
+ bool found=false;
+ for(unsigned j=0;j<my_input_data->getAtomIndexes().size();++j){
+ if( my_input_data->getAtomIndexes()[j]==atoms[i] ){ found=true; break; }
+ }
+ if( !found ){
+ std::string num; Tools::convert( atoms[i].serial(), num );
+ error("atom number " + num + " is not stored in any action that has been input");
+ }
+ }
+ mypdb.addBlockEnd( atoms.size() );
+ } else if( getNumberOfArguments()==0 ){
+ mypdb.setAtomNumbers( my_input_data->getAtomIndexes() );
+ mypdb.addBlockEnd( my_input_data->getAtomIndexes().size() );
+ if( mtype=="EUCLIDEAN" ) mtype="OPTIMAL";
+ }
+ }
+ if( my_input_data->getArgumentNames().size()>0 ){
+ if( getNumberOfArguments()==0 && atoms.size()==0 ){
+ std::vector<std::string> argnames( my_input_data->getArgumentNames() );
+ mypdb.setArgumentNames( argnames ); requestArguments( my_input_data->getArgumentList() );
+ } else {
+ std::vector<Value*> myargs( getArguments() );
+ std::vector<std::string> inargnames( my_input_data->getArgumentNames() );
+ std::vector<std::string> argnames( myargs.size() );
+ for(unsigned i=0;i<myargs.size();++i){
+ argnames[i]=myargs[i]->getName();
+ bool found=false;
+ for(unsigned j=0;j<inargnames.size();++j){
+ if( argnames[i]==inargnames[j] ){ found=true; break; }
+ }
+ if( !found ) error("input named " + my_input_data->getLabel() + " does not store/calculate quantity named " + argnames[i] );
+ }
+ mypdb.setArgumentNames( argnames ); requestArguments( myargs );
+ }
}
- mypdb.setAtomNumbers( getAbsoluteIndexes() ); mypdb.addBlockEnd( getAbsoluteIndexes().size() );
- if( argnames.size()>0 ) mypdb.addArgumentNames( argnames );
- myref->set( mypdb );
-
parse("NLOW_DIM",ndim);
- if( getNumberOfAtoms()>0 ) atom_eigv.resize( ndim, getNumberOfAtoms() );
- if( getNumberOfArguments()>0 ) arg_eigv.resize( ndim, getNumberOfArguments() );
+ if( mypdb.getPositions().size()>0 ) atom_eigv.resize( ndim, mypdb.getPositions().size() );
+ if( mypdb.getArgumentNames().size()>0 ) arg_eigv.resize( ndim, mypdb.getArgumentNames().size() );
// Read stuff for output file
parse("OFILE",ofilename); parse("FMT",fmt);
@@ -146,63 +182,58 @@ AnalysisWithDataCollection(ao)
checkRead();
}
-PCA::~PCA(){
- delete myref;
-}
-
void PCA::performAnalysis(){
// Align everything to the first frame
- MultiValue myval( 1, getNumberOfArguments() + 3*getNumberOfAtoms() + 9 );
- ReferenceValuePack mypack( getNumberOfArguments(), getNumberOfAtoms(), myval );
- for(unsigned i=0;i<getNumberOfAtoms();++i) mypack.setAtomIndex( i, i );
+ getStoredData( 0, false ).transferDataToPDB( mypdb ); ReferenceConfiguration* myconf0=metricRegister().create<ReferenceConfiguration>(mtype, mypdb);
+ MultiValue myval( 1, myconf0->getNumberOfReferenceArguments() + 3*myconf0->getNumberOfReferencePositions() + 9 );
+ ReferenceValuePack mypack( myconf0->getNumberOfReferenceArguments(), myconf0->getNumberOfReferencePositions(), myval );
+ for(unsigned i=0;i<myconf0->getNumberOfReferencePositions();++i) mypack.setAtomIndex( i, i );
// Setup some PCA storage
- getReferenceConfiguration(0,false)->setupPCAStorage ( mypack );
+ myconf0->setupPCAStorage ( mypack );
// Create some arrays to store the average position
- std::vector<double> sarg( getNumberOfArguments(), 0 );
- std::vector<Vector> spos( getNumberOfAtoms() );
- for(unsigned i=0;i<getNumberOfAtoms();++i) spos[i].zero();
+ std::vector<double> sarg( myconf0->getNumberOfReferenceArguments(), 0 );
+ std::vector<Vector> spos( myconf0->getNumberOfReferencePositions() );
+ for(unsigned i=0;i<myconf0->getNumberOfReferencePositions();++i) spos[i].zero();
// Calculate the average displacement from the first frame
- double norm=getWeight(0); ReferenceConfiguration* myconf0 = getReferenceConfiguration( 0, false );
+ double norm=getWeight(0); std::vector<double> args( getNumberOfArguments() );
for(unsigned i=1;i<getNumberOfDataPoints();++i){
- ReferenceConfiguration* myconf = getReferenceConfiguration( i, false );
- double d = myconf0->calc( myconf->getReferencePositions(), getPbc(), getArguments(), myconf->getReferenceArguments(), mypack, true );
+ getStoredData( i, false ).transferDataToPDB( mypdb );
+ for(unsigned j=0;j<getArguments().size();++j) mypdb.getArgumentValue( getArguments()[j]->getName(), args[j] );
+ double d = myconf0->calc( mypdb.getPositions(), getPbc(), getArguments(), args, mypack, true );
// Accumulate average displacement of arguments (Here PBC could do fucked up things - really needs Berry Phase ) GAT
- for(unsigned j=0;j<getNumberOfArguments();++j) sarg[j] += 0.5*getWeight(i)*mypack.getArgumentDerivative(j);
+ for(unsigned j=0;j<myconf0->getNumberOfReferenceArguments();++j) sarg[j] += 0.5*getWeight(i)*mypack.getArgumentDerivative(j);
// Accumulate average displacement of position
- for(unsigned j=0;j<getNumberOfAtoms();++j) spos[j] += getWeight(i)*mypack.getAtomsDisplacementVector()[j];
+ for(unsigned j=0;j<myconf0->getNumberOfReferencePositions();++j) spos[j] += getWeight(i)*mypack.getAtomsDisplacementVector()[j];
norm += getWeight(i);
- }
+ }
// Now normalise the displacements to get the average and add these to the first frame
double inorm = 1.0 / norm ;
- for(unsigned j=0;j<getNumberOfArguments();++j) sarg[j] = inorm*sarg[j] + myconf0->getReferenceArguments()[j];
- for(unsigned j=0;j<getNumberOfAtoms();++j) spos[j] = inorm*spos[j] + myconf0->getReferencePositions()[j];
- // And set the reference configuration
- mypdb.setAtomPositions( spos );
- for(unsigned j=0;j<sarg.size();++j) mypdb.setArgumentValue( getPntrToArgument(j)->getName(), sarg[j] );
- myref->set( mypdb );
-
+ for(unsigned j=0;j<myconf0->getNumberOfReferenceArguments();++j) sarg[j] = inorm*sarg[j] + myconf0->getReferenceArguments()[j];
+ for(unsigned j=0;j<myconf0->getNumberOfReferencePositions();++j) spos[j] = inorm*spos[j] + myconf0->getReferencePositions()[j];
// Now accumulate the covariance
- unsigned narg=getNumberOfArguments();
- Matrix<double> covar( getNumberOfArguments()+3*getNumberOfAtoms(), getNumberOfArguments()+3*getNumberOfAtoms() ); covar=0;
+ unsigned narg=myconf0->getNumberOfReferenceArguments(), natoms=myconf0->getNumberOfReferencePositions();
+ Matrix<double> covar( narg+3*natoms, narg+3*natoms ); covar=0;
for(unsigned i=0;i<getNumberOfDataPoints();++i){
// double d = data[i]->calc( spos, getPbc(), getArguments(), sarg, mypack, true );
- ReferenceConfiguration* myconf = getReferenceConfiguration( i, false );
- double d = myconf0->calc( myconf->getReferencePositions(), getPbc(), getArguments(), myconf->getReferenceArguments(), mypack, true );
- for(unsigned jarg=0;jarg<getNumberOfArguments();++jarg){
+ // ReferenceConfiguration* myconf = getReferenceConfiguration( i, false );
+ getStoredData( i, false ).transferDataToPDB( mypdb );
+ for(unsigned j=0;j<getArguments().size();++j) mypdb.getArgumentValue( getArguments()[j]->getName(), args[j] );
+ double d = myconf0->calc( mypdb.getPositions(), getPbc(), getArguments(), args, mypack, true );
+ for(unsigned jarg=0;jarg<narg;++jarg){
// Need sorting for PBC with GAT
double jarg_d = 0.5*mypack.getArgumentDerivative(jarg) + myconf0->getReferenceArguments()[jarg] - sarg[jarg];
- for(unsigned karg=0;karg<getNumberOfArguments();++karg){
+ for(unsigned karg=0;karg<narg;++karg){
// Need sorting for PBC with GAT
double karg_d = 0.5*mypack.getArgumentDerivative(karg) + myconf0->getReferenceArguments()[karg] - sarg[karg];
covar( jarg, karg ) += 0.25*getWeight(i)*jarg_d*karg_d; // mypack.getArgumentDerivative(jarg)*mypack.getArgumentDerivative(karg);
}
}
- for(unsigned jat=0;jat<getNumberOfAtoms();++jat){
+ for(unsigned jat=0;jat<natoms;++jat){
for(unsigned jc=0;jc<3;++jc){
double jdisplace = mypack.getAtomsDisplacementVector()[jat][jc] + myconf0->getReferencePositions()[jat][jc] - spos[jat][jc];
- for(unsigned kat=0;kat<getNumberOfAtoms();++kat){
+ for(unsigned kat=0;kat<natoms;++kat){
for(unsigned kc=0;kc<3;++kc){
double kdisplace = mypack.getAtomsDisplacementVector()[kat][kc] + myconf0->getReferencePositions()[kat][kc] - spos[kat][kc];
covar( narg+3*jat + jc, narg+3*kat + kc ) += getWeight(i)*jdisplace*kdisplace;
@@ -217,31 +248,36 @@ void PCA::performAnalysis(){
}
// Diagonalise the covariance
- std::vector<double> eigval( getNumberOfArguments()+3*getNumberOfAtoms() );
- Matrix<double> eigvec( getNumberOfArguments()+3*getNumberOfAtoms(), getNumberOfArguments()+3*getNumberOfAtoms() );
+ std::vector<double> eigval( narg+3*natoms );
+ Matrix<double> eigvec( narg+3*natoms, narg+3*natoms );
diagMat( covar, eigval, eigvec );
// Open an output file
OFile ofile; ofile.link(*this); ofile.setBackupString("analysis");
ofile.open( ofilename );
// Output the reference configuration
- myref->print( atoms.getUnits().getLength()/0.1, NULL, ofile, fmt );
+ mypdb.setAtomPositions( spos );
+ for(unsigned j=0;j<sarg.size();++j) mypdb.setArgumentValue( getArguments()[j]->getName(), sarg[j] );
+ ofile.printf("REMARK TYPE=%s \n",mtype.c_str() );
+ mypdb.print( atoms.getUnits().getLength()/0.1, NULL, ofile, fmt );
// Store and print the eigenvectors
- std::vector<Vector> tmp_atoms( getNumberOfAtoms() );
- std::vector<double> tmp_args( getNumberOfArguments() );
- Direction* tref = metricRegister().create<Direction>( "DIRECTION" ); tref->set( mypdb );
+ std::vector<Vector> tmp_atoms( natoms );
for(unsigned dim=0;dim<ndim;++dim){
unsigned idim = covar.ncols() - 1 - dim;
- for(unsigned i=0;i<getNumberOfArguments();++i) tmp_args[i]=arg_eigv(dim,i)=eigvec(idim,i);
- for(unsigned i=0;i<getNumberOfAtoms();++i){
+ for(unsigned i=0;i<narg;++i){
+ arg_eigv(dim,i)=eigvec(idim,i);
+ mypdb.setArgumentValue( getArguments()[i]->getName(), eigvec(idim,i) );
+ }
+ for(unsigned i=0;i<natoms;++i){
for(unsigned k=0;k<3;++k) tmp_atoms[i][k]=atom_eigv(dim,i)[k]=eigvec(idim,narg+3*i+k);
}
- tref->setDirection( tmp_atoms, tmp_args );
- tref->print( atoms.getUnits().getLength()/0.1, NULL, ofile, fmt );
+ mypdb.setAtomPositions( tmp_atoms );
+ ofile.printf("REMARK TYPE=DIRECTION \n");
+ mypdb.print( atoms.getUnits().getLength()/0.1, NULL, ofile, fmt );
}
// Close the output file
- delete tref; ofile.close();
+ delete myconf0; ofile.close();
}
}
diff --git a/src/dimred/ProjectNonLandmarkPoints.cpp b/src/dimred/ProjectNonLandmarkPoints.cpp
index 6254707f6..4fb25036e 100644
--- a/src/dimred/ProjectNonLandmarkPoints.cpp
+++ b/src/dimred/ProjectNonLandmarkPoints.cpp
@@ -53,10 +53,10 @@ private:
public:
static void registerKeywords( Keywords& keys );
ProjectNonLandmarkPoints( const ActionOptions& ao );
-/// Get the ith data point (this returns the projection)
- void getDataPoint( const unsigned& idat, std::vector<double>& point );
/// Get a reference configuration (this returns the projection)
- ReferenceConfiguration* getReferenceConfiguration( const unsigned& idat, const bool& calcdist );
+ analysis::DataCollectionObject& getStoredData( const unsigned& idat, const bool& calcdist );
+/// Overwrite getArguments so we get arguments from underlying class
+ std::vector<Value*> getArgumentList();
/// This does nothing -- projections are calculated when getDataPoint and getReferenceConfiguration are called
void performAnalysis(){}
/// This just calls calculate stress in the underlying projection object
@@ -81,15 +81,24 @@ mybase(NULL)
std::string myproj; parse("PROJECTION",myproj);
mybase = plumed.getActionSet().selectWithLabel<DimensionalityReductionBase*>( myproj );
if( !mybase ) error("could not find projection of data named " + myproj );
- // Shit fix for the time being but we want to improve this GAT
- mybase->confirmStride( freq, use_all_data );
// Add the dependency and set the dimensionality
addDependency( mybase ); nlow = mybase->nlow;
+ // Add fake components to the underlying ActionWithValue for the arguments
+ std::string num;
+ for(unsigned i=0;i<nlow;++i){
+ Tools::convert(i+1,num); addComponent( num ); componentIsNotPeriodic( num );
+ }
log.printf(" generating out-of-sample projections using projection with label %s \n",myproj.c_str() );
parse("CGTOL",cgtol);
}
+std::vector<Value*> ProjectNonLandmarkPoints::getArgumentList(){
+ std::vector<Value*> arglist( analysis::AnalysisBase::getArgumentList() );
+ for(unsigned i=0;i<nlow;++i) arglist.push_back( getPntrToComponent(i) );
+ return arglist;
+}
+
void ProjectNonLandmarkPoints::generateProjection( const unsigned& idat, std::vector<double>& point ){
ConjugateGradient<ProjectNonLandmarkPoints> myminimiser( this );
unsigned closest=0; double mindist = sqrt( getDissimilarity( mybase->getDataPointIndexInBase(0), idat ) );
@@ -105,18 +114,13 @@ void ProjectNonLandmarkPoints::generateProjection( const unsigned& idat, std::ve
myminimiser.minimise( cgtol, point, &ProjectNonLandmarkPoints::calculateStress );
}
-ReferenceConfiguration* ProjectNonLandmarkPoints::getReferenceConfiguration( const unsigned& idat, const bool& calcdist ){
+analysis::DataCollectionObject& ProjectNonLandmarkPoints::getStoredData( const unsigned& idat, const bool& calcdist ){
std::vector<double> pp(nlow); generateProjection( idat, pp ); std::string num;
- ReferenceConfiguration* myref = my_input_data->getReferenceConfiguration( idat, calcdist ); myref->clearAllProperties();
- for(unsigned i=0;i<nlow;++i){ Tools::convert(i+1,num); myref->attachProperty( getLabel() + "." + num, pp[i] ); }
+ analysis::DataCollectionObject& myref=AnalysisBase::getStoredData(idat,calcdist);
+ for(unsigned i=0;i<nlow;++i){ Tools::convert(i+1,num); myref.setArgument( getLabel() + "." + num, pp[i] ); }
return myref;
}
-void ProjectNonLandmarkPoints::getDataPoint( const unsigned& idat, std::vector<double>& point ){
- if( point.size()!=nlow ) point.resize( nlow );
- generateProjection( idat, point );
-}
-
double ProjectNonLandmarkPoints::calculateStress( const std::vector<double>& pp, std::vector<double>& der ){
return mybase->calculateStress( pp, der );
}
diff --git a/src/dimred/SketchMapRead.cpp b/src/dimred/SketchMapRead.cpp
index d13fce0d7..66aa075fd 100644
--- a/src/dimred/SketchMapRead.cpp
+++ b/src/dimred/SketchMapRead.cpp
@@ -43,18 +43,26 @@ namespace dimred {
class SketchMapRead : public SketchMapBase {
private:
- std::vector<std::string> property;
+ std::string mtype;
+ PDB mypdb;
+ std::vector<Value*> all_values;
+ std::vector<double> weights;
+/// The list of properties in the property map
+ std::map<std::string,std::vector<double> > property;
+/// The data collection objects we have
+ std::vector<analysis::DataCollectionObject> data;
+/// The frames that we are using to calculate distances
std::vector<ReferenceConfiguration*> myframes;
public:
static void registerKeywords( Keywords& keys );
SketchMapRead( const ActionOptions& ao );
void minimise( Matrix<double>& );
- void getDataPoint( const unsigned& idata, std::vector<double>& point, double& weight ) const ;
- ReferenceConfiguration* getReferenceConfiguration( const unsigned& idata, const bool& calcdist );
+ analysis::DataCollectionObject& getStoredData( const unsigned& idata, const bool& calcdist );
unsigned getNumberOfDataPoints() const ;
+ std::vector<Value*> getArgumentList();
unsigned getDataPointIndexInBase( const unsigned& idata ) const ;
double getDissimilarity( const unsigned& i, const unsigned& j );
- double getWeight( const unsigned& idata ) const ;
+ double getWeight( const unsigned& idata );
};
PLUMED_REGISTER_ACTION(SketchMapRead,"SKETCHMAP_READ")
@@ -73,57 +81,79 @@ SketchMapRead::SketchMapRead( const ActionOptions& ao ):
Action(ao),
SketchMapBase(ao)
{
- std::string mtype; parse("TYPE",mtype);
- parseVector("PROPERTY",property); nlow=property.size();
- bool skipchecks; parseFlag("DISABLE_CHECKS",skipchecks);
+ std::vector<std::string> propnames; parseVector("PROPERTY",propnames);
+ if(propnames.size()==0) error("no properties were specified");
+ nlow=propnames.size();
+ for(unsigned i=0;i<nlow;++i){
+ std::size_t dot=propnames[i].find_first_of( getLabel() + "." ); std::string substr=propnames[i].c_str();
+ if( dot!=std::string::npos ){ substr.erase(dot,getLabel().length()+1); }
+ log.printf(",%s", propnames[i].c_str() ); addComponent( substr ); componentIsNotPeriodic( substr );
+ property.insert( std::pair<std::string,std::vector<double> >( propnames[i], std::vector<double>() ) );
+ }
+ log.printf(" mapped properties are %s ",propnames[0].c_str() );
+ for(unsigned i=1;i<nlow;++i) log.printf(",%s", propnames[i].c_str() );
+ log.printf("\n");
+
+ parse("TYPE",mtype); bool skipchecks; parseFlag("DISABLE_CHECKS",skipchecks);
std::string ifilename; parse("REFERENCE",ifilename);
FILE* fp=fopen(ifilename.c_str(),"r");
if(!fp) error("could not open reference file " + ifilename );
// Read in the embedding
- bool do_read=true; std::vector<double> weights;
- unsigned nfram=0, wnorm=0., ww;
+ bool do_read=true; double val, ww, wnorm=0, prop; unsigned nfram=0;
while (do_read){
- PDB mypdb;
+ PDB inpdb;
// Read the pdb file
- do_read=mypdb.readFromFilepointer(fp,plumed.getAtoms().usingNaturalUnits(),0.1/atoms.getUnits().getLength());
+ do_read=inpdb.readFromFilepointer(fp,plumed.getAtoms().usingNaturalUnits(),0.1/atoms.getUnits().getLength());
// Break if we are done
if( !do_read ) break ;
// Check for required properties
- if( !mypdb.hasRequiredProperties( property ) ) error("pdb input does not have contain required properties");
- // And read the frame
- myframes.push_back( metricRegister().create<ReferenceConfiguration>( mtype, mypdb ) );
- myframes[nfram]->checkRead(); ww=myframes[nfram]->getWeight();
- weights.push_back( ww );
- wnorm+=ww; nfram++;
+ for(std::map<std::string,std::vector<double> >::iterator it=property.begin(); it!=property.end();it++){
+ if( !inpdb.getArgumentValue( it->first, prop ) ) error("pdb input does not have contain property named " + it->first );
+ it->second.push_back(prop);
+ }
+ // And read the frame ( create a measure )
+ myframes.push_back( metricRegister().create<ReferenceConfiguration>( mtype, inpdb ) );
+ if( !inpdb.getArgumentValue( "WEIGHT", ww ) ) error("could not find weights in input pdb");
+ weights.push_back( ww ); wnorm += ww; nfram++;
+ // And create a data collection object
+ analysis::DataCollectionObject new_data; new_data.setAtomNumbersAndArgumentNames( inpdb.getAtomNumbers(), inpdb.getArgumentNames() );
+ new_data.setAtomPositions( inpdb.getPositions() );
+ for(unsigned i=0;i<inpdb.getArgumentNames().size();++i){
+ std::string aname = inpdb.getArgumentNames()[i];
+ if( !inpdb.getArgumentValue( aname, val ) ) error("failed to find argument named " + aname);
+ new_data.setArgument( aname, val );
+ }
+ data.push_back( new_data );
}
fclose(fp);
// Finish the setup of the object by getting the arguments and atoms that are required
std::vector<AtomNumber> atoms; std::vector<std::string> args;
- for(unsigned i=0;i<myframes.size();++i){ myframes[i]->getAtomRequests( atoms, skipchecks ); myframes[i]->getArgumentRequests( args, skipchecks ); }
- requestAtoms( atoms ); std::vector<Value*> req_args;
- interpretArgumentList( args, req_args ); requestArguments( req_args );
- // Set stride in and read
- freq=0; use_all_data=true;
+ for(unsigned i=0;i<myframes.size();++i){ weights[i] /= wnorm; myframes[i]->getAtomRequests( atoms, skipchecks ); myframes[i]->getArgumentRequests( args, skipchecks ); }
+ requestAtoms( atoms ); std::vector<Value*> req_args; std::vector<std::string> fargs;
+ for(unsigned i=0;i<args.size();++i){
+ bool found=false;
+ for(std::map<std::string,std::vector<double> >::iterator it=property.begin(); it!=property.end();it++){
+ if( args[i]==it->first ){ found=true; break; }
+ }
+ if( !found ){ fargs.push_back( args[i] ); }
+ }
+ interpretArgumentList( fargs, req_args ); mypdb.setArgumentNames( fargs ); requestArguments( req_args );
if(nfram==0 ) error("no reference configurations were specified");
- log.printf(" found %u configurations in file %s\n",nfram,ifilename.c_str() );
- for(unsigned i=0;i<weights.size();++i) myframes[i]->setWeight( weights[i]/wnorm );
+ log.printf(" found %u configurations in file %s\n",nfram,ifilename.c_str() );
}
void SketchMapRead::minimise( Matrix<double>& projections ){
- for(unsigned i=0;i<myframes.size();++i){
- for(unsigned j=0;j<property.size();++j) projections(i,j) = myframes[i]->getPropertyValue( property[j] );
+ unsigned j=0;
+ for(std::map<std::string,std::vector<double> >::iterator it=property.begin(); it!=property.end();it++){
+ for(unsigned i=0;i<myframes.size();++i) projections(i,j) = it->second[i];
+ j++;
}
}
-void SketchMapRead::getDataPoint( const unsigned& idata, std::vector<double>& point, double& weight ) const {
- for(unsigned j=0;j<property.size();++j) point[j] = myframes[idata]->getPropertyValue( property[j] );
- weight = myframes[idata]->getWeight();
-}
-
-ReferenceConfiguration* SketchMapRead::getReferenceConfiguration( const unsigned& idata, const bool& calcdist ){
- return myframes[idata];
+analysis::DataCollectionObject & SketchMapRead::getStoredData( const unsigned& idata, const bool& calcdist ){
+ return data[idata];
}
unsigned SketchMapRead::getNumberOfDataPoints() const {
@@ -135,14 +165,28 @@ unsigned SketchMapRead::getDataPointIndexInBase( const unsigned& idata ) const {
return idata;
}
+std::vector<Value*> SketchMapRead::getArgumentList(){
+ std::vector<Value*> arglist( ActionWithArguments::getArguments() );
+ for(unsigned i=0;i<nlow;++i) arglist.push_back( getPntrToComponent(i) );
+ return arglist;
+}
+
// Highly unsatisfactory solution to problem GAT
double SketchMapRead::getDissimilarity( const unsigned& i, const unsigned& j ){
plumed_assert( i<myframes.size() && j<myframes.size() );
- return distance( getPbc(), ActionWithArguments::getArguments(), myframes[i], myframes[j], true );
+ if( i!=j ){
+ double dd;
+ getStoredData( i, true ).transferDataToPDB( mypdb ); ReferenceConfiguration* myref1=metricRegister().create<ReferenceConfiguration>(mtype, mypdb);
+ getStoredData( j, true ).transferDataToPDB( mypdb ); ReferenceConfiguration* myref2=metricRegister().create<ReferenceConfiguration>(mtype, mypdb);
+ dd=distance( getPbc(), ActionWithArguments::getArguments(), myref1, myref2, true );
+ delete myref1; delete myref2; return dd;
+ }
+ return 0.0;
}
-double SketchMapRead::getWeight( const unsigned& idata ) const {
- return myframes[idata]->getWeight();
+double SketchMapRead::getWeight( const unsigned& idata ){
+ plumed_assert( idata<weights.size() );
+ return weights[idata];
}
}
diff --git a/src/mapping/Mapping.cpp b/src/mapping/Mapping.cpp
index 987a5d286..b3e89a364 100644
--- a/src/mapping/Mapping.cpp
+++ b/src/mapping/Mapping.cpp
@@ -36,7 +36,7 @@ void Mapping::registerKeywords( Keywords& keys ){
ActionWithValue::registerKeywords( keys );
ActionWithArguments::registerKeywords( keys );
ActionAtomistic::registerKeywords( keys );
- vesselbase::ActionWithVessel::registerKeywords( keys );
+ vesselbase::ActionWithVessel::registerKeywords( keys );
keys.add("compulsory","REFERENCE","a pdb file containing the set of reference configurations");
keys.add("compulsory","PROPERTY","the property to be used in the index. This should be in the REMARK of the reference");
keys.add("compulsory","TYPE","OPTIMAL-FAST","the manner in which distances are calculated. More information on the different "
@@ -59,10 +59,11 @@ ActionWithVessel(ao)
// Read the properties we require
bool ispath=false;
if( keywords.exists("PROPERTY") ){
- parseVector("PROPERTY",property);
- if(property.size()==0) error("no properties were specified");
+ std::vector<std::string> propnames; parseVector("PROPERTY",propnames);
+ if(propnames.size()==0) error("no properties were specified");
+ for(unsigned i=0;i<propnames.size();++i) property.insert( std::pair<std::string,std::vector<double> >( propnames[i], std::vector<double>() ) );
} else {
- property.resize(1); property[0]="spath"; ispath=true;
+ property.insert( std::pair<std::string,std::vector<double> >( "spath", std::vector<double>() ) ); ispath=true;
}
// Open reference file
@@ -71,35 +72,34 @@ ActionWithVessel(ao)
if(!fp) error("could not open reference file " + reference );
// Read all reference configurations
- bool do_read=true; std::vector<double> weights;
- unsigned nfram=0, wnorm=0., ww;
+ bool do_read=true; unsigned nfram=0; double wnorm=0., ww;
while (do_read){
- PDB mypdb;
// Read the pdb file
- do_read=mypdb.readFromFilepointer(fp,plumed.getAtoms().usingNaturalUnits(),0.1/atoms.getUnits().getLength());
+ PDB mypdb; do_read=mypdb.readFromFilepointer(fp,plumed.getAtoms().usingNaturalUnits(),0.1/atoms.getUnits().getLength());
// Break if we are done
if( !do_read ) break ;
// Check for required properties
if( !ispath ){
- if( !mypdb.hasRequiredProperties( property ) ) error("pdb input does not have contain required properties");
+ double prop;
+ for(std::map<std::string,std::vector<double> >::iterator it=property.begin(); it!=property.end();it++){
+ if( !mypdb.getArgumentValue( it->first, prop ) ) error("pdb input does not have contain property named " + it->first );
+ it->second.push_back(prop);
+ }
} else {
- std::vector<std::string> pathremarks(2); std::string num; Tools::convert( myframes.size()+1, num );
- pathremarks[0]="PROPERTIES=spath"; pathremarks[1]="spath=" + num;
- mypdb.addRemark( pathremarks );
+ property.find("spath")->second.push_back( myframes.size()+1 );
}
// Fix argument names
expandArgKeywordInPDB( mypdb );
// And read the frame
myframes.push_back( metricRegister().create<ReferenceConfiguration>( mtype, mypdb ) );
- myframes[nfram]->checkRead(); ww=myframes[nfram]->getWeight();
- weights.push_back( ww );
- wnorm+=ww; nfram++;
+ if( !mypdb.getArgumentValue( "WEIGHT", ww ) ) ww=1.0;
+ weights.push_back( ww ); wnorm+=ww; nfram++;
}
fclose(fp);
if(nfram==0 ) error("no reference configurations were specified");
log.printf(" found %u configurations in file %s\n",nfram,reference.c_str() );
- for(unsigned i=0;i<weights.size();++i) myframes[i]->setWeight( weights[i]/wnorm );
+ for(unsigned i=0;i<weights.size();++i) weights[i] = weights[i]/wnorm;
// Finish the setup of the mapping object
// Get the arguments and atoms that are required
diff --git a/src/mapping/Mapping.h b/src/mapping/Mapping.h
index 18182f8e2..373b3c5ed 100644
--- a/src/mapping/Mapping.h
+++ b/src/mapping/Mapping.h
@@ -28,6 +28,7 @@
#include "vesselbase/ActionWithVessel.h"
#include "reference/ReferenceConfiguration.h"
#include <vector>
+#include <map>
namespace PLMD {
@@ -50,8 +51,10 @@ private:
std::vector<ReferenceConfiguration*> myframes;
/// The forces on each of the derivatives (used in apply)
std::vector<double> forcesToApply;
+/// The weights of the various configurations
+ std::vector<double> weights;
/// The list of properties in the property map
- std::vector<std::string> property;
+ std::map<std::string,std::vector<double> > property;
protected:
/// The (transformed) distance from each frame
std::vector<double> fframes;
@@ -120,12 +123,12 @@ void Mapping::unlockRequests(){
inline
double Mapping::getPropertyValue( const unsigned& cur, const std::string& name ) const {
- return myframes[cur]->getPropertyValue( name );
+ return property.find(name)->second[cur];
}
inline
double Mapping::getWeight( const unsigned& current ) const {
- return myframes[current]->getWeight();
+ return weights[current];
}
inline
diff --git a/src/mapping/PCAVars.cpp b/src/mapping/PCAVars.cpp
index c985d9d5a..a090bff16 100644
--- a/src/mapping/PCAVars.cpp
+++ b/src/mapping/PCAVars.cpp
@@ -199,7 +199,7 @@ void PCAVars::registerKeywords( Keywords& keys ){
ActionWithValue::registerKeywords( keys );
ActionAtomistic::registerKeywords( keys );
ActionWithArguments::registerKeywords( keys );
- componentsAreNotOptional(keys);
+ componentsAreNotOptional(keys); keys.use("ARG");
keys.addOutputComponent("eig","default","the projections on each eigenvalue are stored on values labeled eig-1, eig-2, ...");
keys.addOutputComponent("residual","default","the distance of the configuration from the linear subspace defined "
"by the vectors, \\f$e_i\\f$, that are contained in the rows of \\f$A\\f$. In other words this is "
@@ -237,7 +237,6 @@ mypack(0,0,myvals)
// Read the pdb file
do_read=mypdb.readFromFilepointer(fp,plumed.getAtoms().usingNaturalUnits(),0.1/atoms.getUnits().getLength());
// Fix argument names
- expandArgKeywordInPDB( mypdb );
if(do_read){
if( nfram==0 ){
myref = metricRegister().create<ReferenceConfiguration>( mtype, mypdb );
@@ -287,10 +286,10 @@ mypack(0,0,myvals)
// Resize the matrices that will hold our eivenvectors
PDB mypdb; mypdb.setAtomNumbers( atoms ); mypdb.addBlockEnd( atoms.size() );
- if( args.size()>0 ) mypdb.addArgumentNames( args );
+ if( args.size()>0 ) mypdb.setArgumentNames( args );
// Resize the matrices that will hold our eivenvectors
for(unsigned i=0;i<myframes.size();++i){
- directions.push_back( Direction(ReferenceConfigurationOptions("DIRECTION"))); directions[i].set( mypdb );
+ directions.push_back( Direction(ReferenceConfigurationOptions("DIRECTION"))); directions[i].read( mypdb );
}
// Create fake periodic boundary condition (these would only be used for DRMSD which is not allowed)
diff --git a/src/mapping/Path.cpp b/src/mapping/Path.cpp
index 131c4e613..27819c6c9 100644
--- a/src/mapping/Path.cpp
+++ b/src/mapping/Path.cpp
@@ -134,12 +134,6 @@ PathBase(ao)
std::string empty;
if(!nos){
- for(unsigned i=0;i<getNumberOfReferencePoints();++i){
- ReferenceConfiguration* myconf = getReferenceConfiguration(i);
- if( myconf->getNumberOfProperties()>1 || myconf->getPropertyName(0)!="spath" ){
- error("paths only work when there is a single property called spath being calculated");
- }
- }
if( getLambda()==0 ) error("you must set LAMBDA parameter in order to calculate spath position. Use LAMBDA/NOSPATH keyword");
empty="LABEL=spath";
addVessel("SPATH",empty,0);
diff --git a/src/mapping/PathReparameterization.cpp b/src/mapping/PathReparameterization.cpp
index a39763e33..c4e7ad542 100644
--- a/src/mapping/PathReparameterization.cpp
+++ b/src/mapping/PathReparameterization.cpp
@@ -37,8 +37,8 @@ sfrac(pp.size()),
MAXCYCLES(100)
{
mypdb.setAtomNumbers( pp[0]->getAbsoluteIndexes() ); mypdb.addBlockEnd( pp[0]->getAbsoluteIndexes().size() );
- if( pp[0]->getArgumentNames().size()>0 ) mypdb.addArgumentNames( pp[0]->getArgumentNames() );
- mydir.set( mypdb ); mydir.zeroDirection(); pp[0]->setupPCAStorage( mypack );
+ if( pp[0]->getArgumentNames().size()>0 ) mypdb.setArgumentNames( pp[0]->getArgumentNames() );
+ mydir.read( mypdb ); mydir.zeroDirection(); pp[0]->setupPCAStorage( mypack );
}
bool PathReparameterization::loopEnd( const int& index, const int& end, const int& inc ) const {
@@ -80,7 +80,7 @@ void PathReparameterization::reparameterizePart( const int& istart, const int& i
std::vector<Direction> newpath;
for(unsigned i=0;i<mypath.size();++i){
- newpath.push_back( Direction(ReferenceConfigurationOptions("DIRECTION")) ); newpath[i].set( mypdb );
+ newpath.push_back( Direction(ReferenceConfigurationOptions("DIRECTION")) ); newpath[i].read( mypdb );
}
double prevsum=0.;
@@ -120,7 +120,7 @@ void PathReparameterization::reparameterizePart( const int& istart, const int& i
for(int i=istart+incr;loopEnd(i,cfin,incr)==false;i+=incr){
mypdb.setAtomPositions( newpath[i].getReferencePositions() );
for(unsigned j=0;j<newpath[i].getNumberOfReferenceArguments();++j) mypdb.setArgumentValue( mypath[i]->getArgumentNames()[j], newpath[i].getReferenceArgument(j) );
- mypath[i]->set( mypdb );
+ mypath[i]->read( mypdb );
}
// Recompute the separations between frames
diff --git a/src/mapping/PathTools.cpp b/src/mapping/PathTools.cpp
index d3a6648b0..d229479a9 100644
--- a/src/mapping/PathTools.cpp
+++ b/src/mapping/PathTools.cpp
@@ -153,7 +153,7 @@ int PathTools::main(FILE* in, FILE*out,Communicator& pc){
do_read=mypdb.readFromFilepointer(fp,false,0.1);
if( do_read ){
ReferenceConfiguration* mymsd=metricRegister().create<ReferenceConfiguration>( mtype, mypdb );
- frames.push_back( mymsd ); mymsd->checkRead();
+ frames.push_back( mymsd );
}
}
std::vector<unsigned> fixed; parseVector("--fixed",fixed);
@@ -195,7 +195,15 @@ int PathTools::main(FILE* in, FILE*out,Communicator& pc){
// Delete all the frames
OFile ofile; ofile.open(ofilename);
- for(unsigned i=0;i<frames.size();++i){ frames[i]->print( 10, NULL, ofile, ofmt ); delete frames[i]; }
+ std::vector<std::string> argnames; frames[0]->getArgumentRequests( argnames );
+ std::vector<AtomNumber> atindices; frames[0]->getAtomRequests( atindices );
+ PDB mypdb; mypdb.setAtomNumbers( atindices ); mypdb.setArgumentNames( argnames );
+ for(unsigned i=0;i<frames.size();++i){
+ mypdb.setAtomPositions( frames[i]->getReferencePositions() );
+ for(unsigned j=0;j<argnames.size();++j) mypdb.setArgumentValue( argnames[j], frames[i]->getReferenceArguments()[j] );
+ ofile.printf("REMARK TYPE=%s\n",mtype.c_str() );
+ mypdb.print( 10, NULL, ofile, ofmt ); delete frames[i];
+ }
// Delete the vals as we don't need them
for(unsigned i=0;i<vals.size();++i) delete vals[i];
// Return as we are done
@@ -242,48 +250,46 @@ int PathTools::main(FILE* in, FILE*out,Communicator& pc){
double delr = 1.0 / static_cast<double>( nbetween );
// Calculate the vector connecting the start to the end
PDB mypdb; mypdb.setAtomNumbers( sframe->getAbsoluteIndexes() ); mypdb.addBlockEnd( sframe->getAbsoluteIndexes().size() );
- if( sframe->getArgumentNames().size()>0 ) mypdb.addArgumentNames( sframe->getArgumentNames() );
- Direction mydir(ReferenceConfigurationOptions("DIRECTION")); sframe->setupPCAStorage( mypack ); mydir.set( mypdb ); mydir.zeroDirection();
+ if( sframe->getArgumentNames().size()>0 ) mypdb.setArgumentNames( sframe->getArgumentNames() );
+ Direction mydir(ReferenceConfigurationOptions("DIRECTION")); sframe->setupPCAStorage( mypack ); mydir.read( mypdb ); mydir.zeroDirection();
sframe->extractDisplacementVector( eframe->getReferencePositions(), args, eframe->getReferenceArguments(), false, false, mydir );
// Now create frames
- std::vector<ReferenceConfiguration*> final_path;
- Direction pos(ReferenceConfigurationOptions("DIRECTION")); pos.set( mypdb );
+ OFile ofile; ofile.open(ofilename); unsigned nframes=0;
+ Direction pos(ReferenceConfigurationOptions("DIRECTION")); pos.read( mypdb );
for(int i=0;i<nbefore;++i){
pos.setDirection( sframe->getReferencePositions(), sframe->getReferenceArguments() );
pos.displaceReferenceConfiguration( -i*delr, mydir );
- final_path.push_back( metricRegister().create<ReferenceConfiguration>(mtype) );
mypdb.setAtomPositions( pos.getReferencePositions() );
for(unsigned j=0;j<pos.getReferenceArguments().size();++j) mypdb.setArgumentValue( sframe->getArgumentNames()[j], pos.getReferenceArgument(j) );
- final_path[final_path.size()-1]->set( mypdb );
+ ofile.printf("REMARK TYPE=%s\n",mtype.c_str() );
+ mypdb.print( 10, NULL, ofile, ofmt ); nframes++;
}
for(unsigned i=1;i<nbetween;++i){
pos.setDirection( sframe->getReferencePositions(), sframe->getReferenceArguments() );
pos.displaceReferenceConfiguration( i*delr, mydir );
- final_path.push_back( metricRegister().create<ReferenceConfiguration>(mtype) );
mypdb.setAtomPositions( pos.getReferencePositions() );
for(unsigned j=0;j<pos.getReferenceArguments().size();++j) mypdb.setArgumentValue( sframe->getArgumentNames()[j], pos.getReferenceArgument(j) );
- final_path[final_path.size()-1]->set( mypdb );
+ ofile.printf("REMARK TYPE=%s\n",mtype.c_str() );
+ mypdb.print( 10, NULL, ofile, ofmt ); nframes++;
}
for(unsigned i=0;i<nafter;++i){
pos.setDirection( eframe->getReferencePositions(), eframe->getReferenceArguments() );
pos.displaceReferenceConfiguration( i*delr, mydir );
- final_path.push_back( metricRegister().create<ReferenceConfiguration>(mtype) );
mypdb.setAtomPositions( pos.getReferencePositions() );
for(unsigned j=0;j<pos.getReferenceArguments().size();++j) mypdb.setArgumentValue( sframe->getArgumentNames()[j], pos.getReferenceArgument(j) );
- final_path[final_path.size()-1]->set( mypdb );
+ ofile.printf("REMARK TYPE=%s\n",mtype.c_str() );
+ mypdb.print( 10, NULL, ofile, ofmt ); nframes++;
}
- double mean=0; printf("DISTANCE BETWEEN ORIGINAL FRAMES %f \n",pathlen);
- for(unsigned i=1;i<final_path.size();++i){
- double len = final_path[i]->calc( final_path[i-1]->getReferencePositions(), fpbc, args, final_path[i-1]->getReferenceArguments(), mypack, false );
- printf("FINAL DISTANCE BETWEEN FRAME %u AND %u IS %f \n",i-1,i,len );
- mean+=len;
- }
- printf("SUGGESTED LAMBDA PARAMETER IS THUS %f \n",2.3/mean/static_cast<double>( final_path.size()-1 ) );
+// double mean=0; printf("DISTANCE BETWEEN ORIGINAL FRAMES %f \n",pathlen);
+// for(unsigned i=1;i<final_path.size();++i){
+// double len = final_path[i]->calc( final_path[i-1]->getReferencePositions(), fpbc, args, final_path[i-1]->getReferenceArguments(), mypack, false );
+// printf("FINAL DISTANCE BETWEEN FRAME %u AND %u IS %f \n",i-1,i,len );
+// mean+=len;
+// }
+// printf("SUGGESTED LAMBDA PARAMETER IS THUS %f \n",2.3/mean/static_cast<double>( final_path.size()-1 ) );
- OFile ofile; ofile.open(ofilename);
- for(unsigned i=0;i<final_path.size();++i){ final_path[i]->print( 10, NULL, ofile, ofmt ); delete final_path[i]; }
// Delete the args as we don't need them anymore
for(unsigned i=0;i<args.size();++i) delete args[i];
ofile.close(); delete sframe; delete eframe; return 0;
diff --git a/src/mapping/PropertyMap.cpp b/src/mapping/PropertyMap.cpp
index 9efed37a2..a805865c3 100644
--- a/src/mapping/PropertyMap.cpp
+++ b/src/mapping/PropertyMap.cpp
@@ -70,8 +70,8 @@ PathBase(ao)
std::string empty;
if(!nos){
- for(unsigned i=0;i<property.size();++i){
- empty="LABEL="+property[i]; addVessel( "SPATH", empty, 0 );
+ for(std::map<std::string,std::vector<double> >::iterator it=property.begin();it!=property.end();it++){
+ empty="LABEL="+it->first; addVessel( "SPATH", empty, 0 );
}
}
readVesselKeywords();
diff --git a/src/mapping/TrigonometricPathVessel.cpp b/src/mapping/TrigonometricPathVessel.cpp
index 28eeab697..2f4bf46b0 100644
--- a/src/mapping/TrigonometricPathVessel.cpp
+++ b/src/mapping/TrigonometricPathVessel.cpp
@@ -73,8 +73,8 @@ mypack3( 0, 0, mydpack3 )
cargs.resize( mymap->getNumberOfArguments() ); std::vector<std::string> argument_names( mymap->getNumberOfArguments() );
for(unsigned i=0;i<mymap->getNumberOfArguments();++i) argument_names[i] = (mymap->getPntrToArgument(i))->getName();
PDB mypdb; mypdb.setAtomNumbers( mymap->getAbsoluteIndexes() ); mypdb.addBlockEnd( mymap->getAbsoluteIndexes().size() );
- if( argument_names.size()>0 ) mypdb.addArgumentNames( argument_names );
- projdir.set( mypdb );
+ if( argument_names.size()>0 ) mypdb.setArgumentNames( argument_names );
+ projdir.read( mypdb );
mypack1.resize( mymap->getNumberOfArguments(), mymap->getNumberOfAtoms() ); ref0->setupPCAStorage( mypack1 );
mypack2.resize( mymap->getNumberOfArguments(), mymap->getNumberOfAtoms() ); ref0->setupPCAStorage( mypack2 );
mypack3.resize( mymap->getNumberOfArguments(), mymap->getNumberOfAtoms() );
@@ -155,10 +155,10 @@ void TrigonometricPathVessel::finish( const std::vector<double>& buffer ){
double v1v2 = (mymap->getReferenceConfiguration(iclose1))->projectDisplacementOnVector( projdir, mymap->getPositions(), mymap->getArguments(), cargs, mypack1 );
// This computes s value
- double spacing = mymap->getPropertyValue( iclose1, mymap->property[0] ) - mymap->getPropertyValue( iclose2, mymap->property[0] );
+ double spacing = mymap->getPropertyValue( iclose1, (mymap->property.begin())->first ) - mymap->getPropertyValue( iclose2, (mymap->property.begin())->first );
double root = sqrt( v1v2*v1v2 - v2v2 * ( v1v1 - v3v3) );
dx = 0.5 * ( (root + v1v2) / v2v2 - 1.);
- double path_s = mymap->getPropertyValue(iclose1, mymap->property[0] ) + spacing * dx; sp->set( path_s );
+ double path_s = mymap->getPropertyValue(iclose1, (mymap->property.begin())->first ) + spacing * dx; sp->set( path_s );
double fact = 0.25*spacing / v2v2;
// Derivative of s wrt arguments
for(unsigned i=0;i<mymap->getNumberOfArguments();++i){
diff --git a/src/reference/DRMSD.cpp b/src/reference/DRMSD.cpp
index 405ec8c88..7d256fb20 100644
--- a/src/reference/DRMSD.cpp
+++ b/src/reference/DRMSD.cpp
@@ -42,15 +42,15 @@ void DRMSD::setBoundsOnDistances( bool dopbc, double lbound, double ubound ){
lower=lbound; upper=ubound;
}
-void DRMSD::readBounds(){
- parseFlag("NOPBC",nopbc);
- parse("LOWER_CUTOFF",lower,true);
- parse("UPPER_CUTOFF",upper,true);
- setBoundsOnDistances( !nopbc, lower, upper );
+void DRMSD::readBounds( const PDB& pdb ){
+ if( bounds_were_set ) return;
+ double tmp; nopbc=pdb.hasFlag("NOPBC");
+ if( pdb.getArgumentValue("LOWER_CUTOFF",tmp) ) lower=tmp;
+ if( pdb.getArgumentValue("UPPER_CUTOFF",tmp) ) upper=tmp;
}
void DRMSD::read( const PDB& pdb ){
- readAtomsFromPDB( pdb ); readBounds(); setup_targets();
+ readAtomsFromPDB( pdb ); readBounds( pdb ); setup_targets();
}
void DRMSD::setReferenceAtoms( const std::vector<Vector>& conf, const std::vector<double>& align_in, const std::vector<double>& displace_in ){
diff --git a/src/reference/DRMSD.h b/src/reference/DRMSD.h
index 634d03162..1b02d2f31 100644
--- a/src/reference/DRMSD.h
+++ b/src/reference/DRMSD.h
@@ -37,7 +37,7 @@ protected:
double lower, upper;
std::map< std::pair <unsigned,unsigned> , double> targets;
/// Read in NOPBC, LOWER_CUTOFF and UPPER_CUTOFF
- void readBounds();
+ void readBounds( const PDB& );
public:
explicit DRMSD( const ReferenceConfigurationOptions& ro );
/// This sets upper and lower bounds on distances to be used in DRMSD
diff --git a/src/reference/Direction.cpp b/src/reference/Direction.cpp
index fa04b643d..b344ee729 100644
--- a/src/reference/Direction.cpp
+++ b/src/reference/Direction.cpp
@@ -34,7 +34,7 @@ ReferenceArguments(ro)
}
void Direction::read( const PDB& pdb ){
- readAtomsFromPDB( pdb );
+ readAtomsFromPDB( pdb, true );
readArgumentsFromPDB( pdb );
}
diff --git a/src/reference/IntermolecularDRMSD.cpp b/src/reference/IntermolecularDRMSD.cpp
index 223a43f3b..57e317be1 100644
--- a/src/reference/IntermolecularDRMSD.cpp
+++ b/src/reference/IntermolecularDRMSD.cpp
@@ -47,7 +47,7 @@ void IntermolecularDRMSD::read( const PDB& pdb ){
readAtomsFromPDB( pdb, true ); nblocks = pdb.getNumberOfAtomBlocks(); blocks.resize( nblocks+1 );
if( nblocks==1 ) error("Trying to compute intermolecular rmsd but found no TERs in input PDB");
blocks[0]=0; for(unsigned i=0;i<nblocks;++i) blocks[i+1]=pdb.getAtomBlockEnds()[i];
- readBounds(); setup_targets();
+ readBounds( pdb ); setup_targets();
}
void IntermolecularDRMSD::setup_targets(){
diff --git a/src/reference/IntramolecularDRMSD.cpp b/src/reference/IntramolecularDRMSD.cpp
index cd7b022c9..78776f4e8 100644
--- a/src/reference/IntramolecularDRMSD.cpp
+++ b/src/reference/IntramolecularDRMSD.cpp
@@ -47,7 +47,7 @@ void IntramolecularDRMSD::read( const PDB& pdb ){
readAtomsFromPDB( pdb, true ); nblocks = pdb.getNumberOfAtomBlocks(); blocks.resize( nblocks+1 );
if( nblocks==1 ) error("Trying to compute intramolecular rmsd but found no TERs in input PDB");
blocks[0]=0; for(unsigned i=0;i<nblocks;++i) blocks[i+1]=pdb.getAtomBlockEnds()[i];
- readBounds(); setup_targets();
+ readBounds( pdb ); setup_targets();
}
void IntramolecularDRMSD::setup_targets(){
diff --git a/src/reference/MetricRegister.h b/src/reference/MetricRegister.h
index 91b44a590..0c744bd83 100644
--- a/src/reference/MetricRegister.h
+++ b/src/reference/MetricRegister.h
@@ -89,14 +89,13 @@ template <class T>
T* MetricRegister::create( const std::string& type, const PDB& pdb ){
std::string rtype;
if( type.length()==0 ){
- std::vector<std::string> remarks( pdb.getRemark() );
- bool found=Tools::parse( remarks, "TYPE", rtype );
- if(!found) plumed_merror("TYPE not specified in pdb input file");
+ rtype=pdb.getMtype();
+ plumed_massert(rtype.length()>0, "TYPE not specified in pdb input file");
} else {
rtype=type;
}
T* confout=create<T>( rtype );
- confout->set( pdb );
+ confout->read( pdb );
return confout;
}
diff --git a/src/reference/MultiDomainRMSD.cpp b/src/reference/MultiDomainRMSD.cpp
index 1023f6040..c6507bf37 100644
--- a/src/reference/MultiDomainRMSD.cpp
+++ b/src/reference/MultiDomainRMSD.cpp
@@ -47,19 +47,20 @@ void MultiDomainRMSD::read( const PDB& pdb ){
std::string num; blocks.resize( nblocks+1 ); blocks[0]=0;
for(unsigned i=0;i<nblocks;++i) blocks[i+1]=pdb.getAtomBlockEnds()[i];
- double lower=0.0, upper=std::numeric_limits<double>::max( );
- parse("LOWER_CUTOFF",lower,true);
- parse("UPPER_CUTOFF",upper,true);
- bool nopbc=false; parseFlag("NOPBC",nopbc);
+ double tmp, lower=0.0, upper=std::numeric_limits<double>::max( );
+ if( pdb.getArgumentValue("LOWER_CUTOFF",tmp) ) lower=tmp;
+ if( pdb.getArgumentValue("UPPER_CUTOFF",tmp) ) upper=tmp;
+ bool nopbc=pdb.hasFlag("NOPBC");
domains.resize(0); weights.resize(0);
for(unsigned i=1;i<=nblocks;++i){
Tools::convert(i,num);
if( ftype=="RMSD" ){
- parse("TYPE"+num, ftype );
- parse("LOWER_CUTOFF"+num,lower,true);
- parse("UPPER_CUTOFF"+num,upper,true);
- nopbc=false; parseFlag("NOPBC"+num,nopbc);
+ // parse("TYPE"+num, ftype );
+ lower=0.0; upper=std::numeric_limits<double>::max( );
+ if( pdb.getArgumentValue("LOWER_CUTOFF"+num,tmp) ) lower=tmp;
+ if( pdb.getArgumentValue("UPPER_CUTOFF"+num,tmp) ) upper=tmp;
+ nopbc=pdb.hasFlag("NOPBC");
}
domains.push_back( metricRegister().create<SingleDomainRMSD>( ftype ) );
positions.resize( blocks[i] - blocks[i-1] );
@@ -76,8 +77,8 @@ void MultiDomainRMSD::read( const PDB& pdb ){
domains[i-1]->setReferenceAtoms( positions, align, displace );
domains[i-1]->setupRMSDObject();
- double ww=0; parse("WEIGHT"+num, ww, true );
- if( ww==0 ) weights.push_back( 1.0 );
+ double ww=0;
+ if( !pdb.getArgumentValue("WEIGHT"+num,ww) ) weights.push_back( 1.0 );
else weights.push_back( ww );
}
// And set the atom numbers for this object
diff --git a/src/reference/ReferenceArguments.cpp b/src/reference/ReferenceArguments.cpp
index 45369bae4..a37accb75 100644
--- a/src/reference/ReferenceArguments.cpp
+++ b/src/reference/ReferenceArguments.cpp
@@ -23,6 +23,7 @@
#include "ReferenceAtoms.h"
#include "tools/OFile.h"
#include "core/Value.h"
+#include "tools/PDB.h"
namespace PLMD {
@@ -35,17 +36,21 @@ hasmetric(false)
void ReferenceArguments::readArgumentsFromPDB( const PDB& pdb ){
ReferenceAtoms* aref=dynamic_cast<ReferenceAtoms*>( this );
- if( !aref ) parseVector( "ARG", arg_names );
- else parseVector( "ARG", arg_names, true );
+ arg_names.resize( pdb.getArgumentNames().size() );
+ for(unsigned i=0;i<arg_names.size();++i) arg_names[i]=pdb.getArgumentNames()[i];
+ if( !aref && arg_names.size()==0 ) error("no arguments in input PDB file");
reference_args.resize( arg_names.size() ); arg_der_index.resize( arg_names.size() );
- for(unsigned i=0;i<arg_names.size();++i){ parse( arg_names[i], reference_args[i] ); arg_der_index[i]=i; }
+ for(unsigned i=0;i<arg_names.size();++i){
+ if( !pdb.getArgumentValue(arg_names[i], reference_args[i]) ) error("argument " + arg_names[i] + " was not set in pdb input");
+ arg_der_index[i]=i;
+ }
if( hasweights ){
plumed_massert( !hasmetric, "should not have weights if we are using metric");
weights.resize( arg_names.size() ); sqrtweight.resize( arg_names.size() );
for(unsigned i=0;i<reference_args.size();++i){
- parse( "sigma_" + arg_names[i], weights[i] );
+ if( !pdb.getArgumentValue("sigma_" + arg_names[i], weights[i]) ) error("value sigma_" + arg_names[i] + " was not set in pdb input");
sqrtweight[i] = sqrt( weights[i] );
}
} else if( hasmetric ){
@@ -53,7 +58,9 @@ void ReferenceArguments::readArgumentsFromPDB( const PDB& pdb ){
double thissig; metric.resize( arg_names.size(), arg_names.size() );
for(unsigned i=0;i<reference_args.size();++i){
for(unsigned j=i;j<reference_args.size();++j){
- parse( "sigma_" + arg_names[i] + "_" + arg_names[j], thissig );
+ if( !pdb.getArgumentValue("sigma_" + arg_names[i] + "_" + arg_names[j], thissig) ){
+ error("value sigma_" + arg_names[i] + "_" + arg_names[j] + " was not set in pdb input");
+ }
metric(i,j)=metric(j,i)=thissig;
}
}
@@ -114,28 +121,6 @@ void ReferenceArguments::getArgumentRequests( std::vector<std::string>& argout,
}
}
-void ReferenceArguments::printArguments( OFile& ofile, const std::string& fmt ) const {
- if( arg_names.size()>0 ){
- ofile.printf("REMARK ARG=%s", arg_names[0].c_str() );
- for(unsigned i=1;i<arg_names.size();++i) ofile.printf(",%s", arg_names[i].c_str() );
- ofile.printf("\n");
-
- ofile.printf("REMARK ");
- std::string descr2;
- if(fmt.find("-")!=std::string::npos){
- descr2="%s=" + fmt + " ";
- } else {
- // This ensures numbers are left justified (i.e. next to the equals sign
- std::size_t psign=fmt.find("%");
- plumed_assert( psign!=std::string::npos );
- descr2="%s=%-" + fmt.substr(psign+1) + " ";
- }
- for(unsigned i=0;i<arg_names.size();++i) ofile.printf( descr2.c_str(),arg_names[i].c_str(), reference_args[i] );
- ofile.printf("\n");
- }
- // Missing print out of metrics
-}
-
const std::vector<double>& ReferenceArguments::getReferenceMetric(){
if( hasmetric ){
unsigned ntot=(reference_args.size() / 2 )*(reference_args.size()+1);
diff --git a/src/reference/ReferenceArguments.h b/src/reference/ReferenceArguments.h
index b4eb816a1..cfa445c5e 100644
--- a/src/reference/ReferenceArguments.h
+++ b/src/reference/ReferenceArguments.h
@@ -78,8 +78,6 @@ public:
void moveReferenceArguments( const std::vector<double>& arg_vals );
/// Get the value of the ith reference argument
double getReferenceArgument( const unsigned& i ) const ;
-/// Print the arguments out
- void printArguments( OFile& ofile, const std::string& fmt ) const ;
/// Return all the reference arguments
const std::vector<double>& getReferenceArguments() const ;
const std::vector<double>& getReferenceMetric();
diff --git a/src/reference/ReferenceAtoms.cpp b/src/reference/ReferenceAtoms.cpp
index d11ea11e3..4e192198e 100644
--- a/src/reference/ReferenceAtoms.cpp
+++ b/src/reference/ReferenceAtoms.cpp
@@ -42,46 +42,6 @@ void ReferenceAtoms::readAtomsFromPDB( const PDB& pdb, const bool allowblocks )
}
}
-void ReferenceAtoms::printAtoms( const double& lunits, SetupMolInfo* mymoldat, OFile& ofile ) const {
- if( !mymoldat ){
- for(unsigned i=0;i<reference_atoms.size();++i){
- ofile.printf("ATOM %4d X RES %4u %8.3f%8.3f%8.3f%6.2f%6.2f\n",
- indices[i].serial(), i,
- lunits*reference_atoms[i][0], lunits*reference_atoms[i][1], lunits*reference_atoms[i][2],
- align[i], displace[i] );
- }
- } else {
- for(unsigned i=0;i<reference_atoms.size();++i){
- ofile.printf("ATOM %5d %-4s %3s %4u %8.3f%8.3f%8.3f%6.2f%6.2f\n",
- indices[i].serial(), mymoldat->getAtomName(indices[i]).c_str(),
- mymoldat->getResidueName(indices[i]).c_str(), mymoldat->getResidueNumber(indices[i]),
- lunits*reference_atoms[i][0], lunits*reference_atoms[i][1], lunits*reference_atoms[i][2],
- align[i], displace[i] );
- }
- }
-}
-
-bool ReferenceAtoms::parseAtomList( const std::string& key, std::vector<unsigned>& numbers ){
- plumed_assert( numbers.size()==0 );
-
- std::vector<std::string> strings;
- if( !parseVector(key,strings,true) ) return false;
- Tools::interpretRanges(strings);
-
- numbers.resize( strings.size() );
- for(unsigned i=0;i<strings.size();++i){
- AtomNumber atom;
- if( !Tools::convert(strings[i],atom ) ) error("could not convert " + strings[i] + " into atom number");
-
- bool found=false;
- for(unsigned j=0;j<indices.size();++j){
- if( atom==indices[j] ){ found=true; numbers[i]=j; break; }
- }
- if(!found) error("atom labelled " + strings[i] + " is not present in pdb input file");
- }
- return true;
-}
-
void ReferenceAtoms::getAtomRequests( std::vector<AtomNumber>& numbers, bool disable_checks ){
singleDomainRequests(numbers,disable_checks);
}
diff --git a/src/reference/ReferenceAtoms.h b/src/reference/ReferenceAtoms.h
index 25fe6159e..7e13afbbc 100644
--- a/src/reference/ReferenceAtoms.h
+++ b/src/reference/ReferenceAtoms.h
@@ -69,8 +69,6 @@ protected:
void readAtomsFromPDB( const PDB&, const bool allowblocks=false );
/// Add atom indices to list
void setAtomIndices( const std::vector<AtomNumber>& atomnumbers );
-/// Read a list of atoms from the pdb input file
- bool parseAtomList( const std::string& , std::vector<unsigned>& );
/// Get the vector of alignment weights
const std::vector<double> & getAlign() const ;
/// Get the vector of displacement weights
@@ -97,8 +95,6 @@ public:
virtual void getAtomRequests( std::vector<AtomNumber>&, bool disable_checks=false );
/// Set the positions of the reference atoms
virtual void setReferenceAtoms( const std::vector<Vector>& conf, const std::vector<double>& align_in, const std::vector<double>& displace_in )=0;
-/// Print the atomic positions
- void printAtoms( const double& lunits, SetupMolInfo* mymoldat, OFile& ofile ) const ;
/// Return all atom indexes
const std::vector<AtomNumber>& getAbsoluteIndexes();
/// This returns how many atoms there should be
diff --git a/src/reference/ReferenceConfiguration.cpp b/src/reference/ReferenceConfiguration.cpp
index a081fc9b2..fd5dc4ee7 100644
--- a/src/reference/ReferenceConfiguration.cpp
+++ b/src/reference/ReferenceConfiguration.cpp
@@ -48,7 +48,6 @@ std::string ReferenceConfigurationOptions::getMultiRMSDType() const {
ReferenceConfiguration::ReferenceConfiguration( const ReferenceConfigurationOptions& ro ):
name(ro.tt)
{
- weight=0.0;
}
ReferenceConfiguration::~ReferenceConfiguration()
@@ -59,37 +58,10 @@ std::string ReferenceConfiguration::getName() const {
return name;
}
-void ReferenceConfiguration::set( const PDB& pdb ){
- line=pdb.getRemark();
- std::string ignore;
- if( parse("TYPE",ignore,true) ){
- if(ignore!=name) error("mismatch for name");
- }
- if( !parse("WEIGHT",weight,true) ) weight=1.0;
- // Read in properties
- parseVector( "PROPERTIES", property_names, true );
- property_values.resize( property_names.size() );
- for(unsigned i=0;i<property_names.size();++i) parse( property_names[i], property_values[i] );
- // And read in rest of pdb
- read( pdb );
-}
-
-void ReferenceConfiguration::parseFlag( const std::string&key, bool&t ){
- Tools::parseFlag(line,key,t);
-}
-
void ReferenceConfiguration::error(const std::string& msg){
plumed_merror("error reading reference configuration of type " + name + " : " + msg );
}
-void ReferenceConfiguration::checkRead(){
- if(!line.empty()){
- std::string msg="cannot understand the following words from the input line : ";
- for(unsigned i=0;i<line.size();i++) msg = msg + line[i] + ", ";
- error(msg);
- }
-}
-
double ReferenceConfiguration::calculate( const std::vector<Vector>& pos, const Pbc& pbc, const std::vector<Value*>& vals,
ReferenceValuePack& myder, const bool& squared ) const {
std::vector<double> tmparg( vals.size() );
@@ -97,64 +69,6 @@ double ReferenceConfiguration::calculate( const std::vector<Vector>& pos, const
return calc( pos, pbc, vals, tmparg, myder, squared );
}
-void ReferenceConfiguration::print( const double& lunits, OFile& ofile, const double& time, const double& weight, const double& old_norm ){
- ofile.printf("REMARK TIME=%f LOG_WEIGHT=%f OLD_NORM=%f\n",time, weight, old_norm );
- print( lunits, NULL, ofile, "%f" ); // HARD CODED FORMAT HERE AS THIS IS FOR CHECKPOINT FILE
-}
-
-void ReferenceConfiguration::print( const double& lunits, SetupMolInfo* mymoldat, OFile& ofile, const std::string& fmt ){
- ofile.printf("REMARK TYPE=%s\n",getName().c_str() );
- ReferenceArguments* args=dynamic_cast<ReferenceArguments*>(this);
- if( property_names.size()>0 ){
- ofile.printf("REMARK PROPERTIES=%s", property_names[0].c_str() );
- for(unsigned i=1;i<property_names.size();++i) ofile.printf(",%s", property_names[i].c_str() );
- ofile.printf("\nREMARK "); std::string descr2;
- if(fmt.find("-")!=std::string::npos){
- descr2="%s=" + fmt + " ";
- } else {
- // This ensures numbers are left justified (i.e. next to the equals sign
- std::size_t psign=fmt.find("%");
- plumed_assert( psign!=std::string::npos );
- descr2="%s=%-" + fmt.substr(psign+1) + " ";
- }
- for(unsigned i=0;i<property_names.size();++i) ofile.printf( descr2.c_str(),property_names[i].c_str(), property_values[i] );
- ofile.printf("\n");
- }
- if(args) args->printArguments( ofile, fmt );
- ReferenceAtoms* atoms=dynamic_cast<ReferenceAtoms*>(this);
- if(atoms) atoms->printAtoms( lunits, mymoldat, ofile );
- ofile.printf("END\n");
-}
-
-void ReferenceConfiguration::clearAllProperties(){
- property_names.resize(0); property_values.resize(0);
-}
-
-double ReferenceConfiguration::getPropertyValue( const std::string& myname ) const {
- bool found=false;
- for(unsigned i=0;i<property_names.size();++i){
- if( myname==property_names[i] ) return property_values[i];
- }
- plumed_assert( false ); return 0.0;
-}
-
-void ReferenceConfiguration::attachProperty( const std::string& name, const double& val ){
- bool found=false;
- for(unsigned i=0;i<property_names.size();++i){
- if( property_names[i]==name ){ found=false; property_values[i]=val; break; }
- }
- plumed_dbg_assert( property_names.size()==property_values.size() );
- if( !found ){ property_names.push_back( name ); property_values.push_back( val ); }
-}
-
-double property_distance( ReferenceConfiguration* ref1, ReferenceConfiguration* ref2, const bool& squared ){
- plumed_dbg_assert( ref1->property_values.size()>0 && ref2->property_values.size()==ref1->property_values.size() );
- unsigned nprop=ref1->property_values.size(); double dist=0;
- for(unsigned i=0;i<nprop;++i){ double tmp=ref1->property_values[i]-ref2->property_values[i]; dist+=tmp*tmp; }
- if(squared) return dist;
- return sqrt(dist);
-}
-
void ReferenceConfiguration::displaceReferenceConfiguration( const double& weight, Direction& dir ){
ReferenceArguments* args=dynamic_cast<ReferenceArguments*>(this);
if( args ) args->displaceReferenceArguments( weight, dir.getReferenceArguments() );
diff --git a/src/reference/ReferenceConfiguration.h b/src/reference/ReferenceConfiguration.h
index e8394462a..5941729ff 100644
--- a/src/reference/ReferenceConfiguration.h
+++ b/src/reference/ReferenceConfiguration.h
@@ -71,13 +71,10 @@ public:
class ReferenceConfiguration {
friend class SingleDomainRMSD;
-friend double property_distance( ReferenceConfiguration* ref1, ReferenceConfiguration* ref2, const bool& squared );
friend double distance( const Pbc& pbc, const std::vector<Value*> & vals, ReferenceConfiguration*, ReferenceConfiguration*, const bool& squared );
private:
/// The name of this particular config
std::string name;
-/// A weight assigned to this particular frame
- double weight;
/// A vector containing all the remarks from the pdb input
std::vector<std::string> line;
/// These are used to do fake things when we copy frames
@@ -87,9 +84,6 @@ private:
std::vector<Vector> fake_refatoms;
std::vector<double> fake_refargs;
std::vector<double> fake_metric;
-/// Property values are basically the projections of points
- std::vector<std::string> property_names;
- std::vector<double> property_values;
protected:
/// Crash with an error
void error(const std::string& msg);
@@ -106,34 +100,16 @@ public:
virtual void getAtomRequests( std::vector<AtomNumber>&, bool disable_checks=false ){}
/// Retrieve the arguments that are required for this guy
virtual void getArgumentRequests( std::vector<std::string>&, bool disable_checks=false ){}
-/// Set the reference configuration using a PDB
- virtual void set( const PDB& );
/// Do all local business for setting the configuration
virtual void read( const PDB& )=0;
-/// Set the weight for this frame
- void setWeight( const double& ww );
-/// Return the weight for this frame
- double getWeight() const ;
/// Calculate the distance from the reference configuration
double calculate( const std::vector<Vector>& pos, const Pbc& pbc, const std::vector<Value*>& vals, ReferenceValuePack& myder, const bool& squared=false ) const ;
/// Calculate the distance from the reference configuration
virtual double calc( const std::vector<Vector>& pos, const Pbc& pbc, const std::vector<Value*>& vals, const std::vector<double>& args,
ReferenceValuePack& myder, const bool& squared ) const=0;
/// Parse something from the pdb remarks
- template<class T>
- bool parse( const std::string&key, T&t, bool ignore_missing=false );
-/// Parse vector from the pdb remarks
- template<class T>
- bool parseVector( const std::string&key, std::vector<T>&t, bool ignore_missing=false );
-/// Parse a flag
- void parseFlag(const std::string&key,bool&t);
-/// Check that all the remarks in the pdb have been read in
- void checkRead();
/// Copy derivatives from one frame to this frame
void copyDerivatives( const ReferenceConfiguration* );
-/// Print a pdb file containing the reference configuration
- void print( const double& lunits, OFile& ofile, const double& time, const double& weight, const double& old_norm );
- void print( const double& lunits, SetupMolInfo* mymoldat, OFile& ofile, const std::string& fmt );
/// Get one of the referene arguments
virtual double getReferenceArgument( const unsigned& i ) const { plumed_error(); return 0.0; }
/// These are overwritten in ReferenceArguments and ReferenceAtoms but are required here
@@ -154,46 +130,10 @@ public:
const std::vector<double>& arg, ReferenceValuePack& mypack ) const ;
/// Stuff to setup pca
virtual void setupPCAStorage( ReferenceValuePack& mypack ){ plumed_error(); }
-/// This clears the set of properties that have been attached to the file
- void clearAllProperties();
-/// Attach a property to this reference configuration
- void attachProperty( const std::string& name, const double& val );
-/// Get the number of properties that are stored in this object
- unsigned getNumberOfProperties() const ;
-/// Get the inum th property value
- double getPropertyValue( const unsigned& inum ) const ;
-/// Get the property with name myname
- double getPropertyValue( const std::string& myname ) const ;
-/// Get the name of the inum th property value
- std::string getPropertyName( const unsigned& inum ) const ;
/// Move the reference configuration by an ammount specified using a Direction
void displaceReferenceConfiguration( const double& weight, Direction& dir );
};
-inline
-void ReferenceConfiguration::setWeight( const double& ww ){
- weight=ww;
-}
-
-inline
-double ReferenceConfiguration::getWeight() const {
- return weight;
-}
-
-template<class T>
-bool ReferenceConfiguration::parse(const std::string&key, T&t, bool ignore_missing ){
- bool found=Tools::parse(line,key,t);
- if(!ignore_missing && !found) error(key + " is missing");
- return found;
-}
-
-template<class T>
-bool ReferenceConfiguration::parseVector(const std::string&key,std::vector<T>&t, bool ignore_missing){
- bool found=Tools::parseVector(line,key,t);
- if(!ignore_missing && !found) error(key + " is missing");
- return found;
-}
-
inline
const std::vector<Vector>& ReferenceConfiguration::getReferencePositions() const {
return fake_refatoms;
@@ -229,20 +169,5 @@ unsigned ReferenceConfiguration::getNumberOfReferenceArguments() const {
return 0;
}
-inline
-unsigned ReferenceConfiguration::getNumberOfProperties() const {
- return property_values.size();
-}
-
-inline
-double ReferenceConfiguration::getPropertyValue( const unsigned& inum ) const {
- plumed_dbg_assert( inum<property_values.size() ); return property_values[inum];
-}
-
-inline
-std::string ReferenceConfiguration::getPropertyName( const unsigned& inum ) const {
- plumed_dbg_assert( inum<property_names.size() ); return property_names[inum];
-}
-
}
#endif
diff --git a/src/tools/PDB.cpp b/src/tools/PDB.cpp
index ccf9c20b4..f1bbee649 100644
--- a/src/tools/PDB.cpp
+++ b/src/tools/PDB.cpp
@@ -23,6 +23,7 @@
#include "Tools.h"
#include <cstdio>
#include <iostream>
+#include "core/SetupMolInfo.h"
using namespace std;
@@ -34,48 +35,50 @@ void PDB::setAtomNumbers( const std::vector<AtomNumber>& atoms ){
for(unsigned i=0;i<atoms.size();++i){ numbers[i]=atoms[i]; beta[i]=1.0; occupancy[i]=1.0; }
}
-void PDB::addArgumentNames( const std::vector<std::string>& argument_names ){
- std::string newrem = "ARG="+argument_names[0];
- for(unsigned i=1;i<argument_names.size();++i) newrem+="," + argument_names[i];
- remark.push_back( newrem );
- for(unsigned i=0;i<argument_names.size();++i) remark.push_back( argument_names[i] + "=0" );
+void PDB::setArgumentNames( const std::vector<std::string>& argument_names ){
+ argnames.resize( argument_names.size() );
+ for(unsigned i=0;i<argument_names.size();++i){
+ argnames[i]=argument_names[i];
+ arg_data.insert( std::pair<std::string,double>( argnames[i], 0.0 ) );
+ }
+}
+
+bool PDB::getArgumentValue( const std::string& name, double& value ) const {
+ std::map<std::string,double>::const_iterator it = arg_data.find(name);
+ if( it!=arg_data.end() ){ value = it->second; return true; }
+ return false;
}
void PDB::setAtomPositions( const std::vector<Vector>& pos ){
- plumed_dbg_assert( pos.size()==positions.size() );
+ plumed_assert( pos.size()==positions.size() );
for(unsigned i=0;i<positions.size();++i) positions[i]=pos[i];
}
void PDB::setArgumentValue( const std::string& argname, const double& val ){
- bool replaced=false; std::string num; Tools::convert( val, num );
- for(unsigned i=0;i<remark.size();++i){
- if( remark[i].find(argname+"=")!=std::string::npos && remark[i].find("sigma_")==std::string::npos ){
- remark[i]=argname + "=" + num; replaced=true;
- }
- }
- plumed_assert( replaced );
-}
-
-bool PDB::hasRequiredProperties( const std::vector<std::string>& inproperties ){
- bool hasprop=false;
- for(unsigned i=0;i<remark.size();++i){
- if( remark[i].find("PROPERTIES=")!=std::string::npos){ hasprop=true; break; }
- }
- if( !hasprop ){
- std::string mypropstr="PROPERTIES=" + inproperties[0];
- for(unsigned i=1;i<inproperties.size();++i) mypropstr += "," + inproperties[i];
- remark.push_back( mypropstr );
- }
- // Now check that all required properties are there
- for(unsigned i=0;i<inproperties.size();++i){
- hasprop=false;
- for(unsigned j=0;j<remark.size();++j){
- if( remark[j].find(inproperties[i]+"=")!=std::string::npos){ hasprop=true; break; }
- }
- if( !hasprop ) return false;
- }
- return true;
-}
+ // First set the value of the value of the argument in the map
+ arg_data.find(argname)->second = val;
+}
+
+// bool PDB::hasRequiredProperties( const std::vector<std::string>& inproperties ){
+// bool hasprop=false;
+// for(unsigned i=0;i<remark.size();++i){
+// if( remark[i].find("PROPERTIES=")!=std::string::npos){ hasprop=true; break; }
+// }
+// if( !hasprop ){
+// std::string mypropstr="PROPERTIES=" + inproperties[0];
+// for(unsigned i=1;i<inproperties.size();++i) mypropstr += "," + inproperties[i];
+// remark.push_back( mypropstr );
+// }
+// // Now check that all required properties are there
+// for(unsigned i=0;i<inproperties.size();++i){
+// hasprop=false;
+// for(unsigned j=0;j<remark.size();++j){
+// if( remark[j].find(inproperties[i]+"=")!=std::string::npos){ hasprop=true; break; }
+// }
+// if( !hasprop ) return false;
+// }
+// return true;
+// }
void PDB::addBlockEnd( const unsigned& end ){
block_ends.push_back( end );
@@ -106,14 +109,30 @@ const std::vector<double> & PDB::getBeta()const{
return beta;
}
-const std::vector<std::string> & PDB::getRemark()const{
- return remark;
+void PDB::addRemark( std::vector<std::string>& v1 ){
+ Tools::parse(v1,"TYPE",mtype);
+ Tools::parseVector(v1,"ARG",argnames);
+ for(unsigned i=0;i<v1.size();++i){
+ if( v1[i].find("=")!=std::string::npos ){
+ std::size_t eq=v1[i].find_first_of('=');
+ std::string name=v1[i].substr(0,eq);
+ std::string sval=v1[i].substr(eq+1);
+ double val; Tools::convert( sval, val );
+ arg_data.insert( std::pair<std::string,double>( name, val ) );
+ } else {
+ flags.push_back(v1[i]);
+ }
+ }
}
-void PDB::addRemark( const std::vector<std::string>& v1 ){
- remark.insert(remark.begin(),v1.begin(),v1.end());
+bool PDB::hasFlag( const std::string& fname ) const {
+ for(unsigned i=0;i<flags.size();++i){
+ if( flags[i]==fname ) return true;
+ }
+ return false;
}
+
const std::vector<AtomNumber> & PDB::getAtomNumbers()const{
return numbers;
}
@@ -203,16 +222,6 @@ bool PDB::readFromFilepointer(FILE *fp,bool naturalUnits,double scale){
return file_is_alive;
}
-void PDB::setArgKeyword( const std::string& new_args ){
- bool replaced=false;
- for(unsigned i=0;i<remark.size();++i){
- if( remark[i].find("ARG=")!=std::string::npos){
- remark[i]=new_args; replaced=true;
- }
- }
- plumed_assert( replaced );
-}
-
bool PDB::read(const std::string&file,bool naturalUnits,double scale){
FILE* fp=fopen(file.c_str(),"r");
if(!fp) return false;
@@ -356,6 +365,49 @@ Vector PDB::getPosition(AtomNumber a)const{
else return positions[p->second];
}
+std::vector<std::string> PDB::getArgumentNames()const {
+ return argnames;
+}
+
+std::string PDB::getMtype() const {
+ return mtype;
+}
+
+void PDB::print( const double& lunits, SetupMolInfo* mymoldat, OFile& ofile, const std::string& fmt ){
+ if( argnames.size()>0 ){
+ ofile.printf("REMARK ARG=%s", argnames[0].c_str() );
+ for(unsigned i=1;i<argnames.size();++i) ofile.printf(",%s",argnames[i].c_str() );
+ ofile.printf("\n"); ofile.printf("REMARK ");
+ }
+ std::string descr2;
+ if(fmt.find("-")!=std::string::npos){
+ descr2="%s=" + fmt + " ";
+ } else {
+ // This ensures numbers are left justified (i.e. next to the equals sign
+ std::size_t psign=fmt.find("%");
+ plumed_assert( psign!=std::string::npos );
+ descr2="%s=%-" + fmt.substr(psign+1) + " ";
+ }
+ for(std::map<std::string,double>::iterator it=arg_data.begin(); it!=arg_data.end();it++) ofile.printf( descr2.c_str(),it->first.c_str(), it->second );
+ if( argnames.size()>0 ) ofile.printf("\n");
+ if( !mymoldat ){
+ for(unsigned i=0;i<positions.size();++i){
+ ofile.printf("ATOM %4d X RES %4u %8.3f%8.3f%8.3f%6.2f%6.2f\n",
+ numbers[i].serial(), i,
+ lunits*positions[i][0], lunits*positions[i][1], lunits*positions[i][2],
+ occupancy[i], beta[i] );
+ }
+ } else {
+ for(unsigned i=0;i<positions.size();++i){
+ ofile.printf("ATOM %5d %-4s %3s %4u %8.3f%8.3f%8.3f%6.2f%6.2f\n",
+ numbers[i].serial(), mymoldat->getAtomName(numbers[i]).c_str(),
+ mymoldat->getResidueName(numbers[i]).c_str(), mymoldat->getResidueNumber(numbers[i]),
+ lunits*positions[i][0], lunits*positions[i][1], lunits*positions[i][2],
+ occupancy[i], beta[i] );
+ }
+ }
+ ofile.printf("END\n");
+}
}
diff --git a/src/tools/PDB.h b/src/tools/PDB.h
index dbda208ed..c48c895f0 100644
--- a/src/tools/PDB.h
+++ b/src/tools/PDB.h
@@ -32,6 +32,8 @@
namespace PLMD{
+class SetupMolInfo;
+
/// Minimalistic pdb parser.
/// Contain positions, atomic indexes, occupancy and beta.
/// We should also add other info (e.g. residue name etc).
@@ -42,10 +44,13 @@ class PDB{
std::vector<Vector> positions;
std::vector<double> occupancy;
std::vector<double> beta;
- std::vector<std::string> remark;
std::vector<AtomNumber> numbers;
std::map<AtomNumber,unsigned> number2index;
std::vector<std::string> residuenames;
+ std::string mtype;
+ std::vector<std::string> flags;
+ std::vector<std::string> argnames;
+ std::map<std::string,double> arg_data;
public:
/// Read the pdb from a file, scaling positions by a factor scale
bool read(const std::string&file,bool naturalUnits,double scale);
@@ -57,15 +62,12 @@ public:
const std::vector<double> & getOccupancy()const;
/// Access to the beta array
const std::vector<double> & getBeta()const;
-/// This is used to set the keyword ARG - this is so we
-/// we can use a1.* in the input for reference configurations
- void setArgKeyword( const std::string& new_args );
-/// Add information to the remark
- void addRemark( const std::vector<std::string>& v1 );
-/// Access to the lines of REMARK
- const std::vector<std::string> & getRemark()const;
/// Access to the indexes
const std::vector<AtomNumber> & getAtomNumbers()const;
+///
+ std::vector<std::string> getArgumentNames()const;
+/// Add data to argnames map
+ void addRemark( std::vector<std::string>& v1 );
/// Returns the number of atoms
unsigned size()const;
/// Get the names of all the chains in the pdb file
@@ -99,17 +101,19 @@ public:
/// Chain=="*" matches any chain and makes it equivalent to getNamedAtomFromResidue.
AtomNumber getNamedAtomFromResidueAndChain( const std::string& aname, const unsigned& resnum, const std::string& chain ) const;
/// Check if the properties that are required are in this pdb this is used in PLMD::mapping::Mapping
- bool hasRequiredProperties( const std::vector<std::string>& inproperties );
+// bool hasRequiredProperties( const std::vector<std::string>& inproperties );
/// This is used in PLMD::analysis::AnalysisWithDataCollection to add the sizes of the domains for PLMD::MultiRMSD
void addBlockEnd( const unsigned& end );
-/// This is used in PLMD::analysis::AnalysisWithDataCollection to add the names of the arguments
- void addArgumentNames( const std::vector<std::string>& argument_names );
/// This is used in PLMD::analysis::AnalysisWithDataCollection to add the numbers of the atoms
void setAtomNumbers( const std::vector<AtomNumber>& atoms );
/// This is used in PLMD::analysis::AnalysisWithDataCollection to set the atom positions
void setAtomPositions( const std::vector<Vector>& pos );
+/// Set the argument names that you would like to use
+ void setArgumentNames( const std::vector<std::string>& argument_names );
/// This is used in PLMD::analysis::AnalysisWithDataCollection to set the argument values
void setArgumentValue( const std::string& argname, const double& val );
+/// Get the value of one of the arguments in the PDB file
+ bool getArgumentValue( const std::string& name, double& value ) const ;
/// Access to the atoms of a residue
std::vector<AtomNumber> getAtomsInResidue(const unsigned& resnum,const std::string& chainid)const;
/// Access to the atoms of a chain
@@ -122,6 +126,12 @@ public:
void setPositions(const std::vector<Vector> &v);
/// Access to the position array
Vector getPosition(AtomNumber a)const;
+/// Print out a PDB object
+ void print( const double& lunits, SetupMolInfo* mymoldat, OFile& ofile, const std::string& fmt );
+/// Does the PDB have this flag
+ bool hasFlag( const std::string& fname ) const ;
+/// Get the metric type
+ std::string getMtype() const ;
};
}
--
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