From a52fb9ce7c2bf65a44fb86641d8453f5781dd794 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Mon, 15 Apr 2013 14:30:33 +0100
Subject: [PATCH] Added mapping module for paths
---
regtest/.gitignore | 1 +
regtest/mapping/Makefile | 2 +
regtest/mapping/rt39-mpi/Makefile | 1 +
regtest/mapping/rt39-mpi/RMSD_MATRIX | 1764 ++
regtest/mapping/rt39-mpi/all.pdb | 590 +
regtest/mapping/rt39-mpi/colvar.reference | 547 +
regtest/mapping/rt39-mpi/config | 4 +
regtest/mapping/rt39-mpi/deriv.reference | 26209 ++++++++++++++++++
regtest/mapping/rt39-mpi/diala_traj_nm.xyz | 13104 +++++++++
regtest/mapping/rt39-mpi/plumed.dat | 4 +
regtest/mapping/rt39-mpi/test_distances.tcl | 29 +
regtest/mapping/rt39/Makefile | 1 +
regtest/mapping/rt39/RMSD_MATRIX | 1764 ++
regtest/mapping/rt39/colvar.reference | 547 +
regtest/mapping/rt39/config | 3 +
regtest/mapping/rt39/deriv.reference | 26209 ++++++++++++++++++
regtest/mapping/rt39/plumed.dat | 4 +
regtest/mapping/rt39/test_distances.tcl | 29 +
regtest/mapping/rt40-mpi/Makefile | 1 +
regtest/mapping/rt40-mpi/colvar.reference | 547 +
regtest/mapping/rt40-mpi/config | 4 +
regtest/mapping/rt40-mpi/deriv.reference | 26209 ++++++++++++++++++
regtest/mapping/rt40-mpi/plumed.dat | 5 +
regtest/mapping/rt40/Makefile | 1 +
regtest/mapping/rt40/colvar.reference | 547 +
regtest/mapping/rt40/config | 3 +
regtest/mapping/rt40/deriv.reference | 26209 ++++++++++++++++++
regtest/mapping/rt40/plumed.dat | 5 +
src/mapping/.gitignore | 9 +
src/mapping/FakeFrame.h | 46 +
src/mapping/Makefile | 4 +
src/mapping/Mapping.cpp | 225 +
src/mapping/Mapping.h | 157 +
src/mapping/Path.cpp | 60 +
src/mapping/PathBase.cpp | 72 +
src/mapping/PathBase.h | 44 +
src/mapping/PropertyMap.cpp | 59 +
src/mapping/SpathVessel.cpp | 95 +
src/mapping/ZpathVessel.cpp | 78 +
src/mapping/module.type | 1 +
40 files changed, 125193 insertions(+)
create mode 100644 regtest/mapping/Makefile
create mode 100644 regtest/mapping/rt39-mpi/Makefile
create mode 100644 regtest/mapping/rt39-mpi/RMSD_MATRIX
create mode 100644 regtest/mapping/rt39-mpi/all.pdb
create mode 100644 regtest/mapping/rt39-mpi/colvar.reference
create mode 100644 regtest/mapping/rt39-mpi/config
create mode 100644 regtest/mapping/rt39-mpi/deriv.reference
create mode 100644 regtest/mapping/rt39-mpi/diala_traj_nm.xyz
create mode 100644 regtest/mapping/rt39-mpi/plumed.dat
create mode 100644 regtest/mapping/rt39-mpi/test_distances.tcl
create mode 100644 regtest/mapping/rt39/Makefile
create mode 100644 regtest/mapping/rt39/RMSD_MATRIX
create mode 100644 regtest/mapping/rt39/colvar.reference
create mode 100644 regtest/mapping/rt39/config
create mode 100644 regtest/mapping/rt39/deriv.reference
create mode 100644 regtest/mapping/rt39/plumed.dat
create mode 100644 regtest/mapping/rt39/test_distances.tcl
create mode 100644 regtest/mapping/rt40-mpi/Makefile
create mode 100644 regtest/mapping/rt40-mpi/colvar.reference
create mode 100644 regtest/mapping/rt40-mpi/config
create mode 100644 regtest/mapping/rt40-mpi/deriv.reference
create mode 100644 regtest/mapping/rt40-mpi/plumed.dat
create mode 100644 regtest/mapping/rt40/Makefile
create mode 100644 regtest/mapping/rt40/colvar.reference
create mode 100644 regtest/mapping/rt40/config
create mode 100644 regtest/mapping/rt40/deriv.reference
create mode 100644 regtest/mapping/rt40/plumed.dat
create mode 100644 src/mapping/.gitignore
create mode 100644 src/mapping/FakeFrame.h
create mode 100644 src/mapping/Makefile
create mode 100644 src/mapping/Mapping.cpp
create mode 100644 src/mapping/Mapping.h
create mode 100644 src/mapping/Path.cpp
create mode 100644 src/mapping/PathBase.cpp
create mode 100644 src/mapping/PathBase.h
create mode 100644 src/mapping/PropertyMap.cpp
create mode 100644 src/mapping/SpathVessel.cpp
create mode 100644 src/mapping/ZpathVessel.cpp
create mode 100644 src/mapping/module.type
diff --git a/regtest/.gitignore b/regtest/.gitignore
index 87e790cd8..0e31cccc7 100644
--- a/regtest/.gitignore
+++ b/regtest/.gitignore
@@ -7,6 +7,7 @@
!/analysis
!/basic
!/crystallization
+!/mapping
!/multicolvar
!/secondarystructure
!/trajectories
diff --git a/regtest/mapping/Makefile b/regtest/mapping/Makefile
new file mode 100644
index 000000000..42480767a
--- /dev/null
+++ b/regtest/mapping/Makefile
@@ -0,0 +1,2 @@
+include ../scripts/module.make
+
diff --git a/regtest/mapping/rt39-mpi/Makefile b/regtest/mapping/rt39-mpi/Makefile
new file mode 100644
index 000000000..3703b27ce
--- /dev/null
+++ b/regtest/mapping/rt39-mpi/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/mapping/rt39-mpi/RMSD_MATRIX b/regtest/mapping/rt39-mpi/RMSD_MATRIX
new file mode 100644
index 000000000..4d9f56545
--- /dev/null
+++ b/regtest/mapping/rt39-mpi/RMSD_MATRIX
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diff --git a/regtest/mapping/rt39-mpi/all.pdb b/regtest/mapping/rt39-mpi/all.pdb
new file mode 100644
index 000000000..ce26a865a
--- /dev/null
+++ b/regtest/mapping/rt39-mpi/all.pdb
@@ -0,0 +1,590 @@
+ATOM 1 CL ALA 1 -3.171 0.295 2.045 1.00 1.00
+ATOM 5 CLP ALA 1 -1.819 -0.143 1.679 1.00 1.00
+ATOM 6 OL ALA 1 -1.177 -0.889 2.401 1.00 1.00
+ATOM 7 NL ALA 1 -1.313 0.341 0.529 1.00 1.00
+ATOM 8 HL ALA 1 -1.845 0.961 -0.011 1.00 1.00
+ATOM 9 CA ALA 1 -0.003 -0.019 0.021 1.00 1.00
+ATOM 10 HA ALA 1 0.205 -1.051 0.259 1.00 1.00
+ATOM 11 CB ALA 1 0.009 0.135 -1.509 1.00 1.00
+ATOM 15 CRP ALA 1 1.121 0.799 0.663 1.00 1.00
+ATOM 16 OR ALA 1 1.723 1.669 0.043 1.00 1.00
+ATOM 17 NR ALA 1 1.423 0.519 1.941 1.00 1.00
+ATOM 18 HR ALA 1 0.873 -0.161 2.413 1.00 1.00
+ATOM 19 CR ALA 1 2.477 1.187 2.675 1.00 1.00
+END
+FIXED
+ATOM 1 CL ALA 1 -3.175 0.365 2.024 1.00 1.00
+ATOM 5 CLP ALA 1 -1.814 -0.106 1.685 1.00 1.00
+ATOM 6 OL ALA 1 -1.201 -0.849 2.425 1.00 1.00
+ATOM 7 NL ALA 1 -1.296 0.337 0.534 1.00 1.00
+ATOM 8 HL ALA 1 -1.807 0.951 -0.044 1.00 1.00
+ATOM 9 CA ALA 1 0.009 -0.067 0.033 1.00 1.00
+ATOM 10 HA ALA 1 0.175 -1.105 0.283 1.00 1.00
+ATOM 11 CB ALA 1 0.027 0.046 -1.501 1.00 1.00
+ATOM 15 CRP ALA 1 1.149 0.725 0.654 1.00 1.00
+ATOM 16 OR ALA 1 1.835 1.491 -0.011 1.00 1.00
+ATOM 17 NR ALA 1 1.380 0.537 1.968 1.00 1.00
+ATOM 18 HR ALA 1 0.764 -0.060 2.461 1.00 1.00
+ATOM 19 CR ALA 1 2.431 1.195 2.683 1.00 1.00
+END
+ATOM 1 CL ALA 1 -2.990 0.383 2.277 1.00 1.00
+ATOM 5 CLP ALA 1 -1.664 -0.085 1.831 1.00 1.00
+ATOM 6 OL ALA 1 -0.987 -0.835 2.533 1.00 1.00
+ATOM 7 NL ALA 1 -1.227 0.364 0.646 1.00 1.00
+ATOM 8 HL ALA 1 -1.798 0.982 0.124 1.00 1.00
+ATOM 9 CA ALA 1 0.026 -0.028 0.044 1.00 1.00
+ATOM 10 HA ALA 1 0.224 -1.060 0.284 1.00 1.00
+ATOM 11 CB ALA 1 -0.076 0.107 -1.483 1.00 1.00
+ATOM 15 CRP ALA 1 1.217 0.776 0.577 1.00 1.00
+ATOM 16 OR ALA 1 1.900 1.463 -0.158 1.00 1.00
+ATOM 17 NR ALA 1 1.494 0.666 1.888 1.00 1.00
+ATOM 18 HR ALA 1 0.882 0.122 2.437 1.00 1.00
+ATOM 19 CR ALA 1 2.580 1.341 2.529 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.006 0.350 2.252 1.00 1.00
+ATOM 5 CLP ALA 1 -1.680 -0.112 1.826 1.00 1.00
+ATOM 6 OL ALA 1 -1.025 -0.896 2.508 1.00 1.00
+ATOM 7 NL ALA 1 -1.220 0.368 0.654 1.00 1.00
+ATOM 8 HL ALA 1 -1.771 1.013 0.137 1.00 1.00
+ATOM 9 CA ALA 1 0.040 -0.029 0.062 1.00 1.00
+ATOM 10 HA ALA 1 0.210 -1.076 0.277 1.00 1.00
+ATOM 11 CB ALA 1 -0.066 0.148 -1.465 1.00 1.00
+ATOM 15 CRP ALA 1 1.241 0.738 0.605 1.00 1.00
+ATOM 16 OR ALA 1 1.986 1.347 -0.125 1.00 1.00
+ATOM 17 NR ALA 1 1.446 0.694 1.940 1.00 1.00
+ATOM 18 HR ALA 1 0.796 0.210 2.481 1.00 1.00
+ATOM 19 CR ALA 1 2.544 1.350 2.582 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.002 0.343 2.271 1.00 1.00
+ATOM 5 CLP ALA 1 -1.672 -0.125 1.828 1.00 1.00
+ATOM 6 OL ALA 1 -1.028 -0.942 2.486 1.00 1.00
+ATOM 7 NL ALA 1 -1.213 0.373 0.670 1.00 1.00
+ATOM 8 HL ALA 1 -1.752 1.033 0.169 1.00 1.00
+ATOM 9 CA ALA 1 0.041 -0.032 0.055 1.00 1.00
+ATOM 10 HA ALA 1 0.201 -1.079 0.245 1.00 1.00
+ATOM 11 CB ALA 1 -0.079 0.194 -1.466 1.00 1.00
+ATOM 15 CRP ALA 1 1.257 0.720 0.601 1.00 1.00
+ATOM 16 OR ALA 1 2.057 1.240 -0.140 1.00 1.00
+ATOM 17 NR ALA 1 1.422 0.730 1.942 1.00 1.00
+ATOM 18 HR ALA 1 0.740 0.303 2.500 1.00 1.00
+ATOM 19 CR ALA 1 2.528 1.373 2.598 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.144 1.457 1.417 1.00 1.00
+ATOM 5 CLP ALA 1 -1.943 0.587 1.450 1.00 1.00
+ATOM 6 OL ALA 1 -1.588 0.028 2.480 1.00 1.00
+ATOM 7 NL ALA 1 -1.281 0.449 0.306 1.00 1.00
+ATOM 8 HL ALA 1 -1.578 0.914 -0.520 1.00 1.00
+ATOM 9 CA ALA 1 -0.132 -0.428 0.139 1.00 1.00
+ATOM 10 HA ALA 1 -0.264 -1.291 0.758 1.00 1.00
+ATOM 11 CB ALA 1 -0.066 -0.855 -1.329 1.00 1.00
+ATOM 15 CRP ALA 1 1.193 0.220 0.554 1.00 1.00
+ATOM 16 OR ALA 1 2.195 0.098 -0.140 1.00 1.00
+ATOM 17 NR ALA 1 1.224 0.872 1.737 1.00 1.00
+ATOM 18 HR ALA 1 0.399 0.943 2.273 1.00 1.00
+ATOM 19 CR ALA 1 2.413 1.511 2.254 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.140 1.441 1.453 1.00 1.00
+ATOM 5 CLP ALA 1 -1.944 0.576 1.465 1.00 1.00
+ATOM 6 OL ALA 1 -1.587 -0.018 2.487 1.00 1.00
+ATOM 7 NL ALA 1 -1.274 0.465 0.322 1.00 1.00
+ATOM 8 HL ALA 1 -1.571 0.957 -0.486 1.00 1.00
+ATOM 9 CA ALA 1 -0.124 -0.418 0.135 1.00 1.00
+ATOM 10 HA ALA 1 -0.274 -1.304 0.729 1.00 1.00
+ATOM 11 CB ALA 1 -0.063 -0.813 -1.347 1.00 1.00
+ATOM 15 CRP ALA 1 1.201 0.199 0.572 1.00 1.00
+ATOM 16 OR ALA 1 2.227 0.007 -0.072 1.00 1.00
+ATOM 17 NR ALA 1 1.215 0.910 1.709 1.00 1.00
+ATOM 18 HR ALA 1 0.369 1.020 2.200 1.00 1.00
+ATOM 19 CR ALA 1 2.393 1.536 2.237 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.140 1.420 1.442 1.00 1.00
+ATOM 5 CLP ALA 1 -1.948 0.546 1.448 1.00 1.00
+ATOM 6 OL ALA 1 -1.618 -0.065 2.460 1.00 1.00
+ATOM 7 NL ALA 1 -1.255 0.469 0.311 1.00 1.00
+ATOM 8 HL ALA 1 -1.538 0.979 -0.490 1.00 1.00
+ATOM 9 CA ALA 1 -0.107 -0.412 0.124 1.00 1.00
+ATOM 10 HA ALA 1 -0.257 -1.312 0.685 1.00 1.00
+ATOM 11 CB ALA 1 -0.028 -0.770 -1.375 1.00 1.00
+ATOM 15 CRP ALA 1 1.217 0.186 0.600 1.00 1.00
+ATOM 16 OR ALA 1 2.269 -0.069 0.026 1.00 1.00
+ATOM 17 NR ALA 1 1.193 0.966 1.687 1.00 1.00
+ATOM 18 HR ALA 1 0.333 1.114 2.120 1.00 1.00
+ATOM 19 CR ALA 1 2.377 1.589 2.240 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.110 1.698 0.880 1.00 1.00
+ATOM 5 CLP ALA 1 -2.021 0.734 1.142 1.00 1.00
+ATOM 6 OL ALA 1 -1.859 0.257 2.258 1.00 1.00
+ATOM 7 NL ALA 1 -1.229 0.414 0.114 1.00 1.00
+ATOM 8 HL ALA 1 -1.371 0.826 -0.771 1.00 1.00
+ATOM 9 CA ALA 1 -0.173 -0.593 0.188 1.00 1.00
+ATOM 10 HA ALA 1 -0.481 -1.374 0.851 1.00 1.00
+ATOM 11 CB ALA 1 0.011 -1.180 -1.220 1.00 1.00
+ATOM 15 CRP ALA 1 1.163 -0.060 0.716 1.00 1.00
+ATOM 16 OR ALA 1 2.227 -0.564 0.393 1.00 1.00
+ATOM 17 NR ALA 1 1.127 0.960 1.594 1.00 1.00
+ATOM 18 HR ALA 1 0.234 1.295 1.847 1.00 1.00
+ATOM 19 CR ALA 1 2.303 1.549 2.172 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.139 1.652 0.924 1.00 1.00
+ATOM 5 CLP ALA 1 -2.039 0.698 1.169 1.00 1.00
+ATOM 6 OL ALA 1 -1.868 0.201 2.278 1.00 1.00
+ATOM 7 NL ALA 1 -1.239 0.411 0.139 1.00 1.00
+ATOM 8 HL ALA 1 -1.385 0.842 -0.737 1.00 1.00
+ATOM 9 CA ALA 1 -0.173 -0.574 0.193 1.00 1.00
+ATOM 10 HA ALA 1 -0.477 -1.381 0.833 1.00 1.00
+ATOM 11 CB ALA 1 0.029 -1.142 -1.231 1.00 1.00
+ATOM 15 CRP ALA 1 1.162 -0.048 0.731 1.00 1.00
+ATOM 16 OR ALA 1 2.220 -0.597 0.472 1.00 1.00
+ATOM 17 NR ALA 1 1.122 1.024 1.537 1.00 1.00
+ATOM 18 HR ALA 1 0.233 1.395 1.752 1.00 1.00
+ATOM 19 CR ALA 1 2.300 1.629 2.102 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.706 1.088 0.468 1.00 1.00
+ATOM 5 CLP ALA 1 -2.458 0.598 1.082 1.00 1.00
+ATOM 6 OL ALA 1 -2.390 0.404 2.277 1.00 1.00
+ATOM 7 NL ALA 1 -1.427 0.382 0.258 1.00 1.00
+ATOM 8 HL ALA 1 -1.513 0.559 -0.713 1.00 1.00
+ATOM 9 CA ALA 1 -0.157 -0.192 0.685 1.00 1.00
+ATOM 10 HA ALA 1 -0.343 -0.912 1.470 1.00 1.00
+ATOM 11 CB ALA 1 0.462 -0.936 -0.512 1.00 1.00
+ATOM 15 CRP ALA 1 0.840 0.814 1.241 1.00 1.00
+ATOM 16 OR ALA 1 2.034 0.549 1.354 1.00 1.00
+ATOM 17 NR ALA 1 0.368 2.017 1.650 1.00 1.00
+ATOM 18 HR ALA 1 -0.613 2.169 1.589 1.00 1.00
+ATOM 19 CR ALA 1 1.215 3.044 2.195 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.699 1.173 0.487 1.00 1.00
+ATOM 5 CLP ALA 1 -2.464 0.631 1.079 1.00 1.00
+ATOM 6 OL ALA 1 -2.402 0.386 2.275 1.00 1.00
+ATOM 7 NL ALA 1 -1.434 0.437 0.260 1.00 1.00
+ATOM 8 HL ALA 1 -1.516 0.652 -0.701 1.00 1.00
+ATOM 9 CA ALA 1 -0.174 -0.174 0.667 1.00 1.00
+ATOM 10 HA ALA 1 -0.377 -0.924 1.411 1.00 1.00
+ATOM 11 CB ALA 1 0.451 -0.859 -0.570 1.00 1.00
+ATOM 15 CRP ALA 1 0.839 0.801 1.280 1.00 1.00
+ATOM 16 OR ALA 1 1.999 0.474 1.468 1.00 1.00
+ATOM 17 NR ALA 1 0.404 2.024 1.627 1.00 1.00
+ATOM 18 HR ALA 1 -0.565 2.225 1.505 1.00 1.00
+ATOM 19 CR ALA 1 1.262 3.025 2.214 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.653 0.990 1.121 1.00 1.00
+ATOM 5 CLP ALA 1 -2.321 0.364 1.249 1.00 1.00
+ATOM 6 OL ALA 1 -2.006 -0.222 2.265 1.00 1.00
+ATOM 7 NL ALA 1 -1.498 0.501 0.205 1.00 1.00
+ATOM 8 HL ALA 1 -1.794 0.978 -0.603 1.00 1.00
+ATOM 9 CA ALA 1 -0.190 -0.127 0.128 1.00 1.00
+ATOM 10 HA ALA 1 -0.216 -1.086 0.627 1.00 1.00
+ATOM 11 CB ALA 1 0.159 -0.359 -1.359 1.00 1.00
+ATOM 15 CRP ALA 1 0.933 0.668 0.793 1.00 1.00
+ATOM 16 OR ALA 1 2.107 0.313 0.705 1.00 1.00
+ATOM 17 NR ALA 1 0.604 1.770 1.498 1.00 1.00
+ATOM 18 HR ALA 1 -0.359 1.986 1.593 1.00 1.00
+ATOM 19 CR ALA 1 1.573 2.595 2.158 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.641 0.954 1.179 1.00 1.00
+ATOM 5 CLP ALA 1 -2.294 0.335 1.290 1.00 1.00
+ATOM 6 OL ALA 1 -1.964 -0.273 2.288 1.00 1.00
+ATOM 7 NL ALA 1 -1.485 0.499 0.235 1.00 1.00
+ATOM 8 HL ALA 1 -1.803 0.995 -0.564 1.00 1.00
+ATOM 9 CA ALA 1 -0.175 -0.118 0.130 1.00 1.00
+ATOM 10 HA ALA 1 -0.203 -1.077 0.601 1.00 1.00
+ATOM 11 CB ALA 1 0.162 -0.300 -1.355 1.00 1.00
+ATOM 15 CRP ALA 1 0.952 0.671 0.815 1.00 1.00
+ATOM 16 OR ALA 1 2.104 0.260 0.791 1.00 1.00
+ATOM 17 NR ALA 1 0.633 1.808 1.450 1.00 1.00
+ATOM 18 HR ALA 1 -0.328 2.065 1.503 1.00 1.00
+ATOM 19 CR ALA 1 1.608 2.627 2.129 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.635 0.925 1.244 1.00 1.00
+ATOM 5 CLP ALA 1 -2.297 0.305 1.309 1.00 1.00
+ATOM 6 OL ALA 1 -1.941 -0.334 2.290 1.00 1.00
+ATOM 7 NL ALA 1 -1.500 0.490 0.251 1.00 1.00
+ATOM 8 HL ALA 1 -1.827 1.009 -0.537 1.00 1.00
+ATOM 9 CA ALA 1 -0.178 -0.110 0.119 1.00 1.00
+ATOM 10 HA ALA 1 -0.205 -1.094 0.536 1.00 1.00
+ATOM 11 CB ALA 1 0.147 -0.217 -1.379 1.00 1.00
+ATOM 15 CRP ALA 1 0.943 0.643 0.832 1.00 1.00
+ATOM 16 OR ALA 1 2.074 0.198 0.871 1.00 1.00
+ATOM 17 NR ALA 1 0.637 1.821 1.423 1.00 1.00
+ATOM 18 HR ALA 1 -0.311 2.123 1.418 1.00 1.00
+ATOM 19 CR ALA 1 1.602 2.629 2.109 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.632 0.856 1.331 1.00 1.00
+ATOM 5 CLP ALA 1 -2.282 0.250 1.355 1.00 1.00
+ATOM 6 OL ALA 1 -1.906 -0.403 2.301 1.00 1.00
+ATOM 7 NL ALA 1 -1.515 0.478 0.275 1.00 1.00
+ATOM 8 HL ALA 1 -1.860 0.990 -0.485 1.00 1.00
+ATOM 9 CA ALA 1 -0.192 -0.105 0.098 1.00 1.00
+ATOM 10 HA ALA 1 -0.204 -1.121 0.473 1.00 1.00
+ATOM 11 CB ALA 1 0.129 -0.136 -1.408 1.00 1.00
+ATOM 15 CRP ALA 1 0.931 0.615 0.844 1.00 1.00
+ATOM 16 OR ALA 1 2.043 0.122 0.934 1.00 1.00
+ATOM 17 NR ALA 1 0.651 1.819 1.388 1.00 1.00
+ATOM 18 HR ALA 1 -0.283 2.155 1.349 1.00 1.00
+ATOM 19 CR ALA 1 1.624 2.595 2.115 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.628 0.823 1.358 1.00 1.00
+ATOM 5 CLP ALA 1 -2.277 0.241 1.370 1.00 1.00
+ATOM 6 OL ALA 1 -1.871 -0.396 2.325 1.00 1.00
+ATOM 7 NL ALA 1 -1.525 0.469 0.284 1.00 1.00
+ATOM 8 HL ALA 1 -1.898 0.970 -0.482 1.00 1.00
+ATOM 9 CA ALA 1 -0.195 -0.094 0.086 1.00 1.00
+ATOM 10 HA ALA 1 -0.203 -1.122 0.423 1.00 1.00
+ATOM 11 CB ALA 1 0.146 -0.058 -1.413 1.00 1.00
+ATOM 15 CRP ALA 1 0.919 0.599 0.874 1.00 1.00
+ATOM 16 OR ALA 1 1.997 0.065 1.039 1.00 1.00
+ATOM 17 NR ALA 1 0.655 1.830 1.373 1.00 1.00
+ATOM 18 HR ALA 1 -0.248 2.200 1.261 1.00 1.00
+ATOM 19 CR ALA 1 1.625 2.581 2.124 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.539 0.055 1.657 1.00 1.00
+ATOM 5 CLP ALA 1 -2.117 -0.208 1.378 1.00 1.00
+ATOM 6 OL ALA 1 -1.453 -0.902 2.125 1.00 1.00
+ATOM 7 NL ALA 1 -1.602 0.351 0.289 1.00 1.00
+ATOM 8 HL ALA 1 -2.185 0.875 -0.310 1.00 1.00
+ATOM 9 CA ALA 1 -0.243 0.129 -0.186 1.00 1.00
+ATOM 10 HA ALA 1 -0.041 -0.924 -0.159 1.00 1.00
+ATOM 11 CB ALA 1 -0.153 0.625 -1.651 1.00 1.00
+ATOM 15 CRP ALA 1 0.852 0.806 0.637 1.00 1.00
+ATOM 16 OR ALA 1 2.007 0.400 0.594 1.00 1.00
+ATOM 17 NR ALA 1 0.508 1.855 1.401 1.00 1.00
+ATOM 18 HR ALA 1 -0.445 2.112 1.454 1.00 1.00
+ATOM 19 CR ALA 1 1.460 2.569 2.226 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.578 0.084 1.603 1.00 1.00
+ATOM 5 CLP ALA 1 -2.140 -0.156 1.375 1.00 1.00
+ATOM 6 OL ALA 1 -1.473 -0.732 2.197 1.00 1.00
+ATOM 7 NL ALA 1 -1.623 0.335 0.237 1.00 1.00
+ATOM 8 HL ALA 1 -2.220 0.753 -0.416 1.00 1.00
+ATOM 9 CA ALA 1 -0.253 0.120 -0.195 1.00 1.00
+ATOM 10 HA ALA 1 -0.048 -0.931 -0.153 1.00 1.00
+ATOM 11 CB ALA 1 -0.128 0.612 -1.663 1.00 1.00
+ATOM 15 CRP ALA 1 0.823 0.801 0.637 1.00 1.00
+ATOM 16 OR ALA 1 1.969 0.367 0.665 1.00 1.00
+ATOM 17 NR ALA 1 0.477 1.912 1.333 1.00 1.00
+ATOM 18 HR ALA 1 -0.468 2.199 1.317 1.00 1.00
+ATOM 19 CR ALA 1 1.410 2.627 2.163 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.113 1.661 1.504 1.00 1.00
+ATOM 5 CLP ALA 1 -1.769 1.059 1.566 1.00 1.00
+ATOM 6 OL ALA 1 -1.201 0.940 2.629 1.00 1.00
+ATOM 7 NL ALA 1 -1.219 0.714 0.392 1.00 1.00
+ATOM 8 HL ALA 1 -1.742 0.797 -0.435 1.00 1.00
+ATOM 9 CA ALA 1 0.058 0.023 0.242 1.00 1.00
+ATOM 10 HA ALA 1 -0.001 -0.896 0.782 1.00 1.00
+ATOM 11 CB ALA 1 0.235 -0.295 -1.249 1.00 1.00
+ATOM 15 CRP ALA 1 1.299 0.757 0.745 1.00 1.00
+ATOM 16 OR ALA 1 2.276 0.138 1.135 1.00 1.00
+ATOM 17 NR ALA 1 1.277 2.102 0.736 1.00 1.00
+ATOM 18 HR ALA 1 0.447 2.567 0.458 1.00 1.00
+ATOM 19 CR ALA 1 2.391 2.896 1.191 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.089 1.850 1.546 1.00 1.00
+ATOM 5 CLP ALA 1 -1.667 1.457 1.629 1.00 1.00
+ATOM 6 OL ALA 1 -0.974 1.868 2.533 1.00 1.00
+ATOM 7 NL ALA 1 -1.204 0.683 0.642 1.00 1.00
+ATOM 8 HL ALA 1 -1.844 0.360 -0.021 1.00 1.00
+ATOM 9 CA ALA 1 0.126 0.105 0.564 1.00 1.00
+ATOM 10 HA ALA 1 0.239 -0.555 1.391 1.00 1.00
+ATOM 11 CB ALA 1 0.215 -0.722 -0.739 1.00 1.00
+ATOM 15 CRP ALA 1 1.311 1.068 0.623 1.00 1.00
+ATOM 16 OR ALA 1 2.369 0.726 1.149 1.00 1.00
+ATOM 17 NR ALA 1 1.156 2.292 0.077 1.00 1.00
+ATOM 18 HR ALA 1 0.273 2.549 -0.285 1.00 1.00
+ATOM 19 CR ALA 1 2.201 3.277 0.107 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.102 1.775 1.619 1.00 1.00
+ATOM 5 CLP ALA 1 -1.661 1.466 1.659 1.00 1.00
+ATOM 6 OL ALA 1 -0.945 1.961 2.476 1.00 1.00
+ATOM 7 NL ALA 1 -1.205 0.663 0.688 1.00 1.00
+ATOM 8 HL ALA 1 -1.854 0.269 0.091 1.00 1.00
+ATOM 9 CA ALA 1 0.147 0.134 0.561 1.00 1.00
+ATOM 10 HA ALA 1 0.300 -0.545 1.355 1.00 1.00
+ATOM 11 CB ALA 1 0.237 -0.632 -0.776 1.00 1.00
+ATOM 15 CRP ALA 1 1.306 1.133 0.628 1.00 1.00
+ATOM 16 OR ALA 1 2.361 0.819 1.176 1.00 1.00
+ATOM 17 NR ALA 1 1.129 2.345 0.068 1.00 1.00
+ATOM 18 HR ALA 1 0.252 2.577 -0.315 1.00 1.00
+ATOM 19 CR ALA 1 2.150 3.364 0.108 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.137 1.689 1.564 1.00 1.00
+ATOM 5 CLP ALA 1 -1.674 1.466 1.595 1.00 1.00
+ATOM 6 OL ALA 1 -0.991 2.041 2.377 1.00 1.00
+ATOM 7 NL ALA 1 -1.178 0.640 0.664 1.00 1.00
+ATOM 8 HL ALA 1 -1.829 0.190 0.106 1.00 1.00
+ATOM 9 CA ALA 1 0.192 0.170 0.547 1.00 1.00
+ATOM 10 HA ALA 1 0.347 -0.550 1.313 1.00 1.00
+ATOM 11 CB ALA 1 0.333 -0.536 -0.821 1.00 1.00
+ATOM 15 CRP ALA 1 1.325 1.194 0.686 1.00 1.00
+ATOM 16 OR ALA 1 2.348 0.906 1.293 1.00 1.00
+ATOM 17 NR ALA 1 1.165 2.398 0.103 1.00 1.00
+ATOM 18 HR ALA 1 0.311 2.617 -0.339 1.00 1.00
+ATOM 19 CR ALA 1 2.173 3.424 0.206 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.342 1.726 1.297 1.00 1.00
+ATOM 5 CLP ALA 1 -1.882 1.644 1.449 1.00 1.00
+ATOM 6 OL ALA 1 -1.296 2.423 2.124 1.00 1.00
+ATOM 7 NL ALA 1 -1.259 0.684 0.740 1.00 1.00
+ATOM 8 HL ALA 1 -1.839 0.091 0.256 1.00 1.00
+ATOM 9 CA ALA 1 0.138 0.295 0.784 1.00 1.00
+ATOM 10 HA ALA 1 0.267 -0.321 1.638 1.00 1.00
+ATOM 11 CB ALA 1 0.437 -0.541 -0.481 1.00 1.00
+ATOM 15 CRP ALA 1 1.207 1.385 0.899 1.00 1.00
+ATOM 16 OR ALA 1 2.160 1.248 1.674 1.00 1.00
+ATOM 17 NR ALA 1 1.092 2.478 0.129 1.00 1.00
+ATOM 18 HR ALA 1 0.291 2.586 -0.440 1.00 1.00
+ATOM 19 CR ALA 1 2.044 3.567 0.190 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.361 1.726 1.315 1.00 1.00
+ATOM 5 CLP ALA 1 -1.890 1.687 1.423 1.00 1.00
+ATOM 6 OL ALA 1 -1.302 2.522 2.029 1.00 1.00
+ATOM 7 NL ALA 1 -1.285 0.691 0.757 1.00 1.00
+ATOM 8 HL ALA 1 -1.865 0.049 0.326 1.00 1.00
+ATOM 9 CA ALA 1 0.123 0.321 0.749 1.00 1.00
+ATOM 10 HA ALA 1 0.270 -0.331 1.585 1.00 1.00
+ATOM 11 CB ALA 1 0.408 -0.470 -0.534 1.00 1.00
+ATOM 15 CRP ALA 1 1.192 1.410 0.900 1.00 1.00
+ATOM 16 OR ALA 1 2.114 1.273 1.701 1.00 1.00
+ATOM 17 NR ALA 1 1.111 2.493 0.112 1.00 1.00
+ATOM 18 HR ALA 1 0.326 2.609 -0.490 1.00 1.00
+ATOM 19 CR ALA 1 2.068 3.578 0.188 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.419 1.747 1.251 1.00 1.00
+ATOM 5 CLP ALA 1 -1.947 1.630 1.371 1.00 1.00
+ATOM 6 OL ALA 1 -1.331 2.379 2.060 1.00 1.00
+ATOM 7 NL ALA 1 -1.380 0.668 0.616 1.00 1.00
+ATOM 8 HL ALA 1 -1.992 0.115 0.104 1.00 1.00
+ATOM 9 CA ALA 1 0.007 0.227 0.571 1.00 1.00
+ATOM 10 HA ALA 1 0.086 -0.578 1.262 1.00 1.00
+ATOM 11 CB ALA 1 0.288 -0.306 -0.835 1.00 1.00
+ATOM 15 CRP ALA 1 1.132 1.190 0.974 1.00 1.00
+ATOM 16 OR ALA 1 1.974 0.858 1.808 1.00 1.00
+ATOM 17 NR ALA 1 1.199 2.390 0.352 1.00 1.00
+ATOM 18 HR ALA 1 0.482 2.643 -0.277 1.00 1.00
+ATOM 19 CR ALA 1 2.218 3.363 0.657 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.430 1.748 1.261 1.00 1.00
+ATOM 5 CLP ALA 1 -1.958 1.650 1.340 1.00 1.00
+ATOM 6 OL ALA 1 -1.333 2.471 1.961 1.00 1.00
+ATOM 7 NL ALA 1 -1.392 0.653 0.642 1.00 1.00
+ATOM 8 HL ALA 1 -2.018 0.061 0.177 1.00 1.00
+ATOM 9 CA ALA 1 -0.005 0.219 0.569 1.00 1.00
+ATOM 10 HA ALA 1 0.083 -0.615 1.230 1.00 1.00
+ATOM 11 CB ALA 1 0.266 -0.275 -0.863 1.00 1.00
+ATOM 15 CRP ALA 1 1.126 1.166 0.993 1.00 1.00
+ATOM 16 OR ALA 1 1.918 0.834 1.868 1.00 1.00
+ATOM 17 NR ALA 1 1.248 2.346 0.359 1.00 1.00
+ATOM 18 HR ALA 1 0.548 2.609 -0.299 1.00 1.00
+ATOM 19 CR ALA 1 2.271 3.308 0.675 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.438 1.702 1.306 1.00 1.00
+ATOM 5 CLP ALA 1 -1.962 1.659 1.317 1.00 1.00
+ATOM 6 OL ALA 1 -1.332 2.532 1.870 1.00 1.00
+ATOM 7 NL ALA 1 -1.406 0.632 0.671 1.00 1.00
+ATOM 8 HL ALA 1 -2.029 0.002 0.252 1.00 1.00
+ATOM 9 CA ALA 1 -0.007 0.228 0.554 1.00 1.00
+ATOM 10 HA ALA 1 0.103 -0.631 1.184 1.00 1.00
+ATOM 11 CB ALA 1 0.255 -0.224 -0.899 1.00 1.00
+ATOM 15 CRP ALA 1 1.124 1.169 1.002 1.00 1.00
+ATOM 16 OR ALA 1 1.889 0.829 1.901 1.00 1.00
+ATOM 17 NR ALA 1 1.265 2.342 0.365 1.00 1.00
+ATOM 18 HR ALA 1 0.590 2.614 -0.306 1.00 1.00
+ATOM 19 CR ALA 1 2.313 3.280 0.698 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.441 1.677 1.342 1.00 1.00
+ATOM 5 CLP ALA 1 -1.971 1.666 1.304 1.00 1.00
+ATOM 6 OL ALA 1 -1.348 2.594 1.774 1.00 1.00
+ATOM 7 NL ALA 1 -1.408 0.602 0.696 1.00 1.00
+ATOM 8 HL ALA 1 -2.050 -0.062 0.329 1.00 1.00
+ATOM 9 CA ALA 1 -0.014 0.235 0.538 1.00 1.00
+ATOM 10 HA ALA 1 0.114 -0.660 1.127 1.00 1.00
+ATOM 11 CB ALA 1 0.223 -0.161 -0.935 1.00 1.00
+ATOM 15 CRP ALA 1 1.115 1.153 1.020 1.00 1.00
+ATOM 16 OR ALA 1 1.857 0.813 1.931 1.00 1.00
+ATOM 17 NR ALA 1 1.290 2.335 0.385 1.00 1.00
+ATOM 18 HR ALA 1 0.632 2.617 -0.298 1.00 1.00
+ATOM 19 CR ALA 1 2.337 3.252 0.749 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.443 1.670 1.352 1.00 1.00
+ATOM 5 CLP ALA 1 -1.973 1.670 1.295 1.00 1.00
+ATOM 6 OL ALA 1 -1.351 2.609 1.744 1.00 1.00
+ATOM 7 NL ALA 1 -1.409 0.597 0.704 1.00 1.00
+ATOM 8 HL ALA 1 -2.050 -0.076 0.355 1.00 1.00
+ATOM 9 CA ALA 1 -0.014 0.237 0.533 1.00 1.00
+ATOM 10 HA ALA 1 0.119 -0.663 1.113 1.00 1.00
+ATOM 11 CB ALA 1 0.217 -0.147 -0.945 1.00 1.00
+ATOM 15 CRP ALA 1 1.115 1.152 1.023 1.00 1.00
+ATOM 16 OR ALA 1 1.849 0.808 1.938 1.00 1.00
+ATOM 17 NR ALA 1 1.296 2.334 0.388 1.00 1.00
+ATOM 18 HR ALA 1 0.638 2.620 -0.293 1.00 1.00
+ATOM 19 CR ALA 1 2.342 3.249 0.754 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.451 1.630 1.422 1.00 1.00
+ATOM 5 CLP ALA 1 -1.983 1.689 1.248 1.00 1.00
+ATOM 6 OL ALA 1 -1.374 2.689 1.550 1.00 1.00
+ATOM 7 NL ALA 1 -1.421 0.569 0.756 1.00 1.00
+ATOM 8 HL ALA 1 -2.045 -0.151 0.513 1.00 1.00
+ATOM 9 CA ALA 1 -0.017 0.248 0.499 1.00 1.00
+ATOM 10 HA ALA 1 0.149 -0.681 1.023 1.00 1.00
+ATOM 11 CB ALA 1 0.171 -0.057 -0.999 1.00 1.00
+ATOM 15 CRP ALA 1 1.111 1.147 1.033 1.00 1.00
+ATOM 16 OR ALA 1 1.807 0.781 1.969 1.00 1.00
+ATOM 17 NR ALA 1 1.327 2.329 0.410 1.00 1.00
+ATOM 18 HR ALA 1 0.679 2.635 -0.277 1.00 1.00
+ATOM 19 CR ALA 1 2.372 3.237 0.799 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.331 1.449 1.617 1.00 1.00
+ATOM 5 CLP ALA 1 -1.868 1.399 1.408 1.00 1.00
+ATOM 6 OL ALA 1 -1.169 2.255 1.904 1.00 1.00
+ATOM 7 NL ALA 1 -1.424 0.371 0.676 1.00 1.00
+ATOM 8 HL ALA 1 -2.118 -0.203 0.289 1.00 1.00
+ATOM 9 CA ALA 1 -0.062 0.001 0.310 1.00 1.00
+ATOM 10 HA ALA 1 -0.008 -1.054 0.497 1.00 1.00
+ATOM 11 CB ALA 1 0.131 0.162 -1.216 1.00 1.00
+ATOM 15 CRP ALA 1 1.142 0.546 1.099 1.00 1.00
+ATOM 16 OR ALA 1 1.741 -0.171 1.894 1.00 1.00
+ATOM 17 NR ALA 1 1.537 1.815 0.864 1.00 1.00
+ATOM 18 HR ALA 1 0.963 2.391 0.297 1.00 1.00
+ATOM 19 CR ALA 1 2.669 2.426 1.513 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.321 1.436 1.650 1.00 1.00
+ATOM 5 CLP ALA 1 -1.870 1.422 1.372 1.00 1.00
+ATOM 6 OL ALA 1 -1.182 2.323 1.789 1.00 1.00
+ATOM 7 NL ALA 1 -1.422 0.347 0.697 1.00 1.00
+ATOM 8 HL ALA 1 -2.106 -0.263 0.374 1.00 1.00
+ATOM 9 CA ALA 1 -0.057 0.008 0.290 1.00 1.00
+ATOM 10 HA ALA 1 0.002 -1.051 0.446 1.00 1.00
+ATOM 11 CB ALA 1 0.113 0.213 -1.212 1.00 1.00
+ATOM 15 CRP ALA 1 1.139 0.538 1.102 1.00 1.00
+ATOM 16 OR ALA 1 1.724 -0.196 1.881 1.00 1.00
+ATOM 17 NR ALA 1 1.539 1.803 0.879 1.00 1.00
+ATOM 18 HR ALA 1 0.972 2.397 0.326 1.00 1.00
+ATOM 19 CR ALA 1 2.672 2.407 1.539 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.318 1.434 1.657 1.00 1.00
+ATOM 5 CLP ALA 1 -1.871 1.426 1.363 1.00 1.00
+ATOM 6 OL ALA 1 -1.186 2.341 1.756 1.00 1.00
+ATOM 7 NL ALA 1 -1.422 0.343 0.704 1.00 1.00
+ATOM 8 HL ALA 1 -2.101 -0.279 0.398 1.00 1.00
+ATOM 9 CA ALA 1 -0.058 0.010 0.290 1.00 1.00
+ATOM 10 HA ALA 1 0.005 -1.051 0.433 1.00 1.00
+ATOM 11 CB ALA 1 0.109 0.227 -1.215 1.00 1.00
+ATOM 15 CRP ALA 1 1.138 0.536 1.100 1.00 1.00
+ATOM 16 OR ALA 1 1.723 -0.202 1.878 1.00 1.00
+ATOM 17 NR ALA 1 1.539 1.802 0.887 1.00 1.00
+ATOM 18 HR ALA 1 0.970 2.398 0.335 1.00 1.00
+ATOM 19 CR ALA 1 2.675 2.402 1.547 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.297 1.417 1.700 1.00 1.00
+ATOM 5 CLP ALA 1 -1.874 1.437 1.310 1.00 1.00
+ATOM 6 OL ALA 1 -1.214 2.432 1.560 1.00 1.00
+ATOM 7 NL ALA 1 -1.412 0.320 0.746 1.00 1.00
+ATOM 8 HL ALA 1 -2.060 -0.372 0.544 1.00 1.00
+ATOM 9 CA ALA 1 -0.065 0.025 0.282 1.00 1.00
+ATOM 10 HA ALA 1 0.023 -1.051 0.357 1.00 1.00
+ATOM 11 CB ALA 1 0.071 0.308 -1.213 1.00 1.00
+ATOM 15 CRP ALA 1 1.141 0.510 1.103 1.00 1.00
+ATOM 16 OR ALA 1 1.724 -0.245 1.863 1.00 1.00
+ATOM 17 NR ALA 1 1.541 1.794 0.938 1.00 1.00
+ATOM 18 HR ALA 1 0.957 2.397 0.401 1.00 1.00
+ATOM 19 CR ALA 1 2.683 2.371 1.604 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.283 1.421 1.730 1.00 1.00
+ATOM 5 CLP ALA 1 -1.874 1.449 1.277 1.00 1.00
+ATOM 6 OL ALA 1 -1.222 2.476 1.436 1.00 1.00
+ATOM 7 NL ALA 1 -1.405 0.299 0.773 1.00 1.00
+ATOM 8 HL ALA 1 -2.034 -0.422 0.640 1.00 1.00
+ATOM 9 CA ALA 1 -0.063 0.028 0.272 1.00 1.00
+ATOM 10 HA ALA 1 0.015 -1.050 0.307 1.00 1.00
+ATOM 11 CB ALA 1 0.057 0.364 -1.214 1.00 1.00
+ATOM 15 CRP ALA 1 1.134 0.492 1.093 1.00 1.00
+ATOM 16 OR ALA 1 1.729 -0.288 1.825 1.00 1.00
+ATOM 17 NR ALA 1 1.539 1.779 0.976 1.00 1.00
+ATOM 18 HR ALA 1 0.945 2.388 0.456 1.00 1.00
+ATOM 19 CR ALA 1 2.682 2.335 1.653 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.265 1.435 1.760 1.00 1.00
+ATOM 5 CLP ALA 1 -1.868 1.457 1.257 1.00 1.00
+ATOM 6 OL ALA 1 -1.229 2.500 1.343 1.00 1.00
+ATOM 7 NL ALA 1 -1.398 0.292 0.802 1.00 1.00
+ATOM 8 HL ALA 1 -2.014 -0.454 0.728 1.00 1.00
+ATOM 9 CA ALA 1 -0.067 0.024 0.264 1.00 1.00
+ATOM 10 HA ALA 1 0.011 -1.049 0.257 1.00 1.00
+ATOM 11 CB ALA 1 0.028 0.426 -1.206 1.00 1.00
+ATOM 15 CRP ALA 1 1.144 0.464 1.092 1.00 1.00
+ATOM 16 OR ALA 1 1.748 -0.346 1.781 1.00 1.00
+ATOM 17 NR ALA 1 1.532 1.754 1.029 1.00 1.00
+ATOM 18 HR ALA 1 0.931 2.385 0.536 1.00 1.00
+ATOM 19 CR ALA 1 2.676 2.280 1.721 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.236 1.453 1.772 1.00 1.00
+ATOM 5 CLP ALA 1 -1.865 1.473 1.217 1.00 1.00
+ATOM 6 OL ALA 1 -1.244 2.522 1.222 1.00 1.00
+ATOM 7 NL ALA 1 -1.388 0.292 0.824 1.00 1.00
+ATOM 8 HL ALA 1 -1.982 -0.485 0.827 1.00 1.00
+ATOM 9 CA ALA 1 -0.066 0.031 0.248 1.00 1.00
+ATOM 10 HA ALA 1 0.018 -1.048 0.230 1.00 1.00
+ATOM 11 CB ALA 1 0.011 0.464 -1.213 1.00 1.00
+ATOM 15 CRP ALA 1 1.144 0.452 1.088 1.00 1.00
+ATOM 16 OR ALA 1 1.767 -0.373 1.737 1.00 1.00
+ATOM 17 NR ALA 1 1.517 1.749 1.061 1.00 1.00
+ATOM 18 HR ALA 1 0.906 2.387 0.586 1.00 1.00
+ATOM 19 CR ALA 1 2.660 2.262 1.754 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.225 1.461 1.784 1.00 1.00
+ATOM 5 CLP ALA 1 -1.878 1.466 1.191 1.00 1.00
+ATOM 6 OL ALA 1 -1.276 2.527 1.106 1.00 1.00
+ATOM 7 NL ALA 1 -1.375 0.274 0.839 1.00 1.00
+ATOM 8 HL ALA 1 -1.947 -0.517 0.921 1.00 1.00
+ATOM 9 CA ALA 1 -0.077 0.024 0.236 1.00 1.00
+ATOM 10 HA ALA 1 0.009 -1.048 0.194 1.00 1.00
+ATOM 11 CB ALA 1 -0.004 0.503 -1.214 1.00 1.00
+ATOM 15 CRP ALA 1 1.144 0.436 1.066 1.00 1.00
+ATOM 16 OR ALA 1 1.800 -0.403 1.678 1.00 1.00
+ATOM 17 NR ALA 1 1.483 1.736 1.091 1.00 1.00
+ATOM 18 HR ALA 1 0.861 2.388 0.647 1.00 1.00
+ATOM 19 CR ALA 1 2.642 2.246 1.792 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.212 1.465 1.797 1.00 1.00
+ATOM 5 CLP ALA 1 -1.874 1.470 1.168 1.00 1.00
+ATOM 6 OL ALA 1 -1.286 2.526 1.008 1.00 1.00
+ATOM 7 NL ALA 1 -1.363 0.265 0.860 1.00 1.00
+ATOM 8 HL ALA 1 -1.914 -0.534 1.016 1.00 1.00
+ATOM 9 CA ALA 1 -0.074 0.012 0.232 1.00 1.00
+ATOM 10 HA ALA 1 0.001 -1.058 0.173 1.00 1.00
+ATOM 11 CB ALA 1 -0.020 0.528 -1.210 1.00 1.00
+ATOM 15 CRP ALA 1 1.147 0.408 1.060 1.00 1.00
+ATOM 16 OR ALA 1 1.827 -0.445 1.625 1.00 1.00
+ATOM 17 NR ALA 1 1.461 1.721 1.140 1.00 1.00
+ATOM 18 HR ALA 1 0.821 2.361 0.731 1.00 1.00
+ATOM 19 CR ALA 1 2.614 2.214 1.845 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.185 1.487 1.790 1.00 1.00
+ATOM 5 CLP ALA 1 -1.865 1.480 1.139 1.00 1.00
+ATOM 6 OL ALA 1 -1.293 2.532 0.896 1.00 1.00
+ATOM 7 NL ALA 1 -1.349 0.268 0.862 1.00 1.00
+ATOM 8 HL ALA 1 -1.881 -0.527 1.095 1.00 1.00
+ATOM 9 CA ALA 1 -0.065 0.013 0.226 1.00 1.00
+ATOM 10 HA ALA 1 -0.006 -1.063 0.151 1.00 1.00
+ATOM 11 CB ALA 1 -0.019 0.539 -1.224 1.00 1.00
+ATOM 15 CRP ALA 1 1.170 0.398 1.031 1.00 1.00
+ATOM 16 OR ALA 1 1.871 -0.463 1.540 1.00 1.00
+ATOM 17 NR ALA 1 1.447 1.706 1.159 1.00 1.00
+ATOM 18 HR ALA 1 0.788 2.362 0.800 1.00 1.00
+ATOM 19 CR ALA 1 2.602 2.205 1.868 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.257 1.605 1.105 1.00 1.00
+ATOM 5 CLP ALA 1 -1.941 1.459 0.447 1.00 1.00
+ATOM 6 OL ALA 1 -1.481 2.369 -0.223 1.00 1.00
+ATOM 7 NL ALA 1 -1.303 0.291 0.647 1.00 1.00
+ATOM 8 HL ALA 1 -1.743 -0.379 1.229 1.00 1.00
+ATOM 9 CA ALA 1 -0.011 -0.077 0.099 1.00 1.00
+ATOM 10 HA ALA 1 0.155 -1.099 0.417 1.00 1.00
+ATOM 11 CB ALA 1 0.001 -0.097 -1.439 1.00 1.00
+ATOM 15 CRP ALA 1 1.191 0.673 0.683 1.00 1.00
+ATOM 16 OR ALA 1 2.015 0.103 1.375 1.00 1.00
+ATOM 17 NR ALA 1 1.303 1.983 0.393 1.00 1.00
+ATOM 18 HR ALA 1 0.553 2.411 -0.109 1.00 1.00
+ATOM 19 CR ALA 1 2.395 2.811 0.843 1.00 1.00
+END
+FIXED
diff --git a/regtest/mapping/rt39-mpi/colvar.reference b/regtest/mapping/rt39-mpi/colvar.reference
new file mode 100644
index 000000000..9cc657c86
--- /dev/null
+++ b/regtest/mapping/rt39-mpi/colvar.reference
@@ -0,0 +1,547 @@
+#! FIELDS time p2.sss p2.zzz p3.sss p3.zzz
+ 0.000000 1.9434 0.0001 1.9434 0.0001
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+ 99.000000 31.4013 0.0000 31.4013 0.0000
+ 99.250000 31.1480 0.0000 31.1480 0.0000
+ 99.500000 31.2079 0.0000 31.2079 0.0000
+ 99.750000 31.4616 0.0001 31.4616 0.0001
+ 100.000000 31.1434 0.0001 31.1434 0.0001
+ 100.250000 31.8777 0.0001 31.8777 0.0001
+ 100.500000 29.9216 0.0001 29.9216 0.0001
+ 100.750000 33.5430 0.0001 33.5430 0.0001
+ 101.000000 33.1555 0.0000 33.1555 0.0000
+ 101.250000 31.6932 0.0000 31.6932 0.0000
+ 101.500000 32.5199 0.0001 32.5199 0.0001
+ 101.750000 31.5930 0.0001 31.5930 0.0001
+ 102.000000 32.2981 0.0000 32.2981 0.0000
+ 102.250000 32.2886 0.0000 32.2886 0.0000
+ 102.500000 32.4482 0.0001 32.4482 0.0001
+ 102.750000 32.8988 0.0001 32.8988 0.0001
+ 103.000000 32.6250 0.0001 32.6250 0.0001
+ 103.250000 31.8492 0.0001 31.8492 0.0001
+ 103.500000 33.2489 0.0001 33.2489 0.0001
+ 103.750000 31.5151 0.0001 31.5151 0.0001
+ 104.000000 35.1123 0.0001 35.1123 0.0001
+ 104.250000 33.5786 0.0000 33.5786 0.0000
+ 104.500000 33.3743 0.0000 33.3743 0.0000
+ 104.750000 32.8565 0.0001 32.8565 0.0001
+ 105.000000 33.3878 0.0000 33.3878 0.0000
+ 105.250000 33.5407 0.0001 33.5407 0.0001
+ 105.500000 33.5782 0.0001 33.5782 0.0001
+ 105.750000 33.4424 0.0001 33.4424 0.0001
+ 106.000000 33.5877 0.0000 33.5877 0.0000
+ 106.250000 33.6673 0.0001 33.6673 0.0001
+ 106.500000 33.4228 0.0001 33.4228 0.0001
+ 106.750000 34.7414 0.0001 34.7414 0.0001
+ 107.000000 33.3332 0.0001 33.3332 0.0001
+ 107.250000 35.0870 0.0001 35.0870 0.0001
+ 107.500000 33.5445 0.0001 33.5445 0.0001
+ 107.750000 33.5552 0.0000 33.5552 0.0000
+ 108.000000 33.3770 0.0000 33.3770 0.0000
+ 108.250000 32.8967 0.0001 32.8967 0.0001
+ 108.500000 33.6200 0.0001 33.6200 0.0001
+ 108.750000 33.5640 0.0001 33.5640 0.0001
+ 109.000000 33.5274 0.0000 33.5274 0.0000
+ 109.250000 33.8522 0.0000 33.8522 0.0000
+ 109.500000 33.6961 0.0001 33.6961 0.0001
+ 109.750000 33.5290 0.0000 33.5290 0.0000
+ 110.000000 34.5353 0.0001 34.5353 0.0001
+ 110.250000 33.5084 0.0001 33.5084 0.0001
+ 110.500000 37.9057 0.0001 37.9057 0.0001
+ 110.750000 35.4568 0.0001 35.4568 0.0001
+ 111.000000 35.2015 0.0001 35.2015 0.0001
+ 111.250000 34.8816 0.0001 34.8816 0.0001
+ 111.500000 35.0138 0.0001 35.0138 0.0001
+ 111.750000 35.2748 0.0001 35.2748 0.0001
+ 112.000000 35.1521 0.0000 35.1521 0.0000
+ 112.250000 35.0458 0.0001 35.0458 0.0001
+ 112.500000 35.1097 0.0001 35.1097 0.0001
+ 112.750000 35.2703 0.0000 35.2703 0.0000
+ 113.000000 35.2164 0.0000 35.2164 0.0000
+ 113.250000 35.6830 0.0000 35.6830 0.0000
+ 113.500000 35.1352 0.0001 35.1352 0.0001
+ 113.750000 37.9694 0.0001 37.9694 0.0001
+ 114.000000 36.1329 0.0000 36.1329 0.0000
+ 114.250000 36.0489 0.0001 36.0489 0.0001
+ 114.500000 35.7678 0.0001 35.7678 0.0001
+ 114.750000 35.9607 0.0000 35.9607 0.0000
+ 115.000000 36.8600 0.0001 36.8600 0.0001
+ 115.250000 36.0576 0.0001 36.0576 0.0001
+ 115.500000 36.3707 0.0001 36.3707 0.0001
+ 115.750000 36.7418 0.0000 36.7418 0.0000
+ 116.000000 36.1698 0.0000 36.1698 0.0000
+ 116.250000 35.9551 0.0000 35.9551 0.0000
+ 116.500000 36.8455 0.0000 36.8455 0.0000
+ 116.750000 36.7463 0.0001 36.7463 0.0001
+ 117.000000 39.4013 0.0001 39.4013 0.0001
+ 117.250000 37.0099 0.0001 37.0099 0.0001
+ 117.500000 37.0492 0.0001 37.0492 0.0001
+ 117.750000 36.0642 0.0000 36.0642 0.0000
+ 118.000000 36.7462 0.0000 36.7462 0.0000
+ 118.250000 37.6375 0.0001 37.6375 0.0001
+ 118.500000 37.0123 0.0001 37.0123 0.0001
+ 118.750000 37.6777 0.0001 37.6777 0.0001
+ 119.000000 37.6633 0.0001 37.6633 0.0001
+ 119.250000 37.0775 0.0000 37.0775 0.0000
+ 119.500000 37.7632 0.0000 37.7632 0.0000
+ 119.750000 37.8503 0.0001 37.8503 0.0001
+ 120.000000 37.7380 0.0001 37.7380 0.0001
+ 120.250000 40.6057 0.0001 40.6057 0.0001
+ 120.500000 37.9875 0.0001 37.9875 0.0001
+ 120.750000 38.2308 0.0001 38.2308 0.0001
+ 121.000000 37.0110 0.0000 37.0110 0.0000
+ 121.250000 38.1251 0.0001 38.1251 0.0001
+ 121.500000 38.9580 0.0000 38.9580 0.0000
+ 121.750000 37.4896 0.0001 37.4896 0.0001
+ 122.000000 38.1362 0.0001 38.1362 0.0001
+ 122.250000 38.2823 0.0000 38.2823 0.0000
+ 122.500000 38.0283 0.0000 38.0283 0.0000
+ 122.750000 38.2731 0.0000 38.2731 0.0000
+ 123.000000 38.5351 0.0000 38.5351 0.0000
+ 123.250000 38.6889 0.0001 38.6889 0.0001
+ 123.500000 41.0177 0.0001 41.0177 0.0001
+ 123.750000 39.0327 0.0001 39.0327 0.0001
+ 124.000000 39.2150 0.0001 39.2150 0.0001
+ 124.250000 38.3662 0.0001 38.3662 0.0001
+ 124.500000 39.3881 0.0001 39.3881 0.0001
+ 124.750000 39.7801 0.0000 39.7801 0.0000
+ 125.000000 38.9521 0.0000 38.9521 0.0000
+ 125.250000 39.2335 0.0000 39.2335 0.0000
+ 125.500000 39.4236 0.0001 39.4236 0.0001
+ 125.750000 39.0332 0.0001 39.0332 0.0001
+ 126.000000 39.0309 0.0000 39.0309 0.0000
+ 126.250000 40.0990 0.0000 40.0990 0.0000
+ 126.500000 39.5974 0.0001 39.5974 0.0001
+ 126.750000 41.4831 0.0001 41.4831 0.0001
+ 127.000000 39.5779 0.0001 39.5779 0.0001
+ 127.250000 39.9957 0.0000 39.9957 0.0000
+ 127.500000 39.1887 0.0001 39.1887 0.0001
+ 127.750000 39.7603 0.0000 39.7603 0.0000
+ 128.000000 40.9212 0.0001 40.9212 0.0001
+ 128.250000 39.6202 0.0000 39.6202 0.0000
+ 128.500000 40.1471 0.0000 40.1471 0.0000
+ 128.750000 40.2331 0.0001 40.2331 0.0001
+ 129.000000 40.0902 0.0001 40.0902 0.0001
+ 129.250000 39.6322 0.0000 39.6322 0.0000
+ 129.500000 41.0105 0.0000 41.0105 0.0000
+ 129.750000 40.2607 0.0001 40.2607 0.0001
+ 130.000000 41.9895 0.0001 41.9895 0.0001
+ 130.250000 40.9519 0.0001 40.9519 0.0001
+ 130.500000 40.8069 0.0001 40.8069 0.0001
+ 130.750000 39.7650 0.0001 39.7650 0.0001
+ 131.000000 40.2980 0.0001 40.2980 0.0001
+ 131.250000 41.9747 0.0001 41.9747 0.0001
+ 131.500000 40.3756 0.0000 40.3756 0.0000
+ 131.750000 41.2743 0.0001 41.2743 0.0001
+ 132.000000 40.8975 0.0001 40.8975 0.0001
+ 132.250000 40.9555 0.0001 40.9555 0.0001
+ 132.500000 40.6201 0.0000 40.6201 0.0000
+ 132.750000 41.5831 0.0001 41.5831 0.0001
+ 133.000000 41.1452 0.0000 41.1452 0.0000
+ 133.250000 41.9675 0.0001 41.9675 0.0001
+ 133.500000 41.8360 0.0001 41.8360 0.0001
+ 133.750000 41.9216 0.0000 41.9216 0.0000
+ 134.000000 41.8315 0.0001 41.8315 0.0001
+ 134.250000 41.3247 0.0001 41.3247 0.0001
+ 134.500000 41.9998 0.0001 41.9998 0.0001
+ 134.750000 41.0553 0.0001 41.0553 0.0001
+ 135.000000 41.9978 0.0001 41.9978 0.0001
+ 135.250000 41.9695 0.0000 41.9695 0.0000
+ 135.500000 41.9529 0.0001 41.9529 0.0001
+ 135.750000 41.8093 0.0000 41.8093 0.0000
+ 136.000000 41.9968 0.0001 41.9968 0.0001
+ 136.250000 41.9985 0.0001 41.9985 0.0001
diff --git a/regtest/mapping/rt39-mpi/config b/regtest/mapping/rt39-mpi/config
new file mode 100644
index 000000000..0f3e7bf09
--- /dev/null
+++ b/regtest/mapping/rt39-mpi/config
@@ -0,0 +1,4 @@
+mpiprocs=2
+type=driver
+arg="--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f"
+extra_files="../../trajectories/diala_traj_nm.xyz ../trajectories/path_msd/all.pdb "
diff --git a/regtest/mapping/rt39-mpi/deriv.reference b/regtest/mapping/rt39-mpi/deriv.reference
new file mode 100644
index 000000000..09999da95
--- /dev/null
+++ b/regtest/mapping/rt39-mpi/deriv.reference
@@ -0,0 +1,26209 @@
+#! FIELDS time parameter p2.sss p2.zzz p3.sss p3.zzz
+ 0.000000 0 2.9260 0.0007 2.9260 0.0007
+ 0.000000 1 -3.2521 -0.0011 -3.2521 -0.0011
+ 0.000000 2 4.2465 -0.0003 4.2465 -0.0003
+ 0.000000 3 3.4250 0.0008 3.4250 0.0008
+ 0.000000 4 -2.6709 0.0001 -2.6709 0.0001
+ 0.000000 5 1.3294 0.0003 1.3294 0.0003
+ 0.000000 6 3.5178 0.0010 3.5178 0.0010
+ 0.000000 7 -5.9890 -0.0002 -5.9890 -0.0002
+ 0.000000 8 -1.6193 0.0012 -1.6193 0.0012
+ 0.000000 9 1.9162 -0.0000 1.9162 -0.0000
+ 0.000000 10 0.4700 0.0014 0.4700 0.0014
+ 0.000000 11 2.8296 -0.0002 2.8296 -0.0002
+ 0.000000 12 0.9876 -0.0005 0.9876 -0.0005
+ 0.000000 13 2.3938 -0.0005 2.3938 -0.0005
+ 0.000000 14 4.1689 -0.0017 4.1689 -0.0017
+ 0.000000 15 0.1735 -0.0010 0.1735 -0.0010
+ 0.000000 16 1.0801 0.0007 1.0801 0.0007
+ 0.000000 17 -1.5961 -0.0006 -1.5961 -0.0006
+ 0.000000 18 -1.5873 -0.0038 -1.5873 -0.0038
+ 0.000000 19 -0.4412 0.0001 -0.4412 0.0001
+ 0.000000 20 -6.2162 -0.0018 -6.2162 -0.0018
+ 0.000000 21 -3.0388 0.0017 -3.0388 0.0017
+ 0.000000 22 6.4733 -0.0005 6.4733 -0.0005
+ 0.000000 23 -1.0837 -0.0001 -1.0837 -0.0001
+ 0.000000 24 2.5625 -0.0002 2.5625 -0.0002
+ 0.000000 25 -2.8625 0.0002 -2.8625 0.0002
+ 0.000000 26 -1.7195 0.0007 -1.7195 0.0007
+ 0.000000 27 11.9693 -0.0001 11.9693 -0.0001
+ 0.000000 28 -13.6867 -0.0006 -13.6867 -0.0006
+ 0.000000 29 -4.4357 -0.0002 -4.4357 -0.0002
+ 0.000000 30 -5.0027 0.0000 -5.0027 0.0000
+ 0.000000 31 4.3408 0.0002 4.3408 0.0002
+ 0.000000 32 1.2431 0.0011 1.2431 0.0011
+ 0.000000 33 -12.2496 0.0011 -12.2496 0.0011
+ 0.000000 34 12.4692 -0.0004 12.4692 -0.0004
+ 0.000000 35 1.7572 0.0017 1.7572 0.0017
+ 0.000000 36 -5.5996 0.0004 -5.5996 0.0004
+ 0.000000 37 1.6755 0.0006 1.6755 0.0006
+ 0.000000 38 1.0960 -0.0001 1.0960 -0.0001
+ 0.000000 39 3.1240 0.0002 3.1240 0.0002
+ 0.000000 40 -1.0554 -0.0003 -1.0554 -0.0003
+ 0.000000 41 2.8720 -0.0006 2.8720 -0.0006
+ 0.000000 42 -1.0554 -0.0003 -1.0554 -0.0003
+ 0.000000 43 1.0982 -0.0000 1.0982 -0.0000
+ 0.000000 44 -0.7439 -0.0000 -0.7439 -0.0000
+ 0.000000 45 2.8720 -0.0006 2.8720 -0.0006
+ 0.000000 46 -0.7439 -0.0000 -0.7439 -0.0000
+ 0.000000 47 -1.7804 -0.0010 -1.7804 -0.0010
+ 0.250000 0 0.1220 -0.0006 0.1220 -0.0006
+ 0.250000 1 -0.2449 0.0002 -0.2449 0.0002
+ 0.250000 2 0.2406 -0.0013 0.2406 -0.0013
+ 0.250000 3 0.2478 0.0001 0.2478 0.0001
+ 0.250000 4 -0.1345 0.0009 -0.1345 0.0009
+ 0.250000 5 0.1123 -0.0004 0.1123 -0.0004
+ 0.250000 6 0.2346 -0.0003 0.2346 -0.0003
+ 0.250000 7 -0.2748 0.0017 -0.2748 0.0017
+ 0.250000 8 -0.1120 0.0006 -0.1120 0.0006
+ 0.250000 9 0.0954 0.0005 0.0954 0.0005
+ 0.250000 10 0.0484 -0.0005 0.0484 -0.0005
+ 0.250000 11 0.2160 0.0003 0.2160 0.0003
+ 0.250000 12 0.0850 0.0001 0.0850 0.0001
+ 0.250000 13 0.1117 -0.0012 0.1117 -0.0012
+ 0.250000 14 0.1833 -0.0007 0.1833 -0.0007
+ 0.250000 15 0.0518 0.0007 0.0518 0.0007
+ 0.250000 16 0.1045 -0.0004 0.1045 -0.0004
+ 0.250000 17 -0.0652 0.0006 -0.0652 0.0006
+ 0.250000 18 -0.0969 0.0014 -0.0969 0.0014
+ 0.250000 19 -0.0150 -0.0003 -0.0150 -0.0003
+ 0.250000 20 -0.4000 0.0004 -0.4000 0.0004
+ 0.250000 21 -0.1463 -0.0017 -0.1463 -0.0017
+ 0.250000 22 0.3400 0.0018 0.3400 0.0018
+ 0.250000 23 -0.0512 0.0005 -0.0512 0.0005
+ 0.250000 24 0.1337 0.0001 0.1337 0.0001
+ 0.250000 25 -0.1656 -0.0008 -0.1656 -0.0008
+ 0.250000 26 -0.1031 -0.0005 -0.1031 -0.0005
+ 0.250000 27 0.6739 -0.0019 0.6739 -0.0019
+ 0.250000 28 -0.7530 0.0005 -0.7530 0.0005
+ 0.250000 29 -0.2913 0.0003 -0.2913 0.0003
+ 0.250000 30 -0.3053 0.0005 -0.3053 0.0005
+ 0.250000 31 0.2301 -0.0007 0.2301 -0.0007
+ 0.250000 32 0.1037 -0.0005 0.1037 -0.0005
+ 0.250000 33 -0.7339 0.0011 -0.7339 0.0011
+ 0.250000 34 0.6969 -0.0005 0.6969 -0.0005
+ 0.250000 35 0.1284 0.0006 0.1284 0.0006
+ 0.250000 36 -0.3617 -0.0000 -0.3617 -0.0000
+ 0.250000 37 0.0562 -0.0006 0.0562 -0.0006
+ 0.250000 38 0.0386 0.0000 0.0386 0.0000
+ 0.250000 39 0.2199 -0.0001 0.2199 -0.0001
+ 0.250000 40 -0.0793 0.0005 -0.0793 0.0005
+ 0.250000 41 0.1795 -0.0005 0.1795 -0.0005
+ 0.250000 42 -0.0793 0.0005 -0.0793 0.0005
+ 0.250000 43 0.0998 0.0002 0.0998 0.0002
+ 0.250000 44 -0.0318 0.0002 -0.0318 0.0002
+ 0.250000 45 0.1795 -0.0005 0.1795 -0.0005
+ 0.250000 46 -0.0318 0.0002 -0.0318 0.0002
+ 0.250000 47 -0.0961 0.0002 -0.0961 0.0002
+ 0.500000 0 0.7404 -0.0003 0.7404 -0.0003
+ 0.500000 1 -1.5512 -0.0017 -1.5512 -0.0017
+ 0.500000 2 1.3993 0.0003 1.3993 0.0003
+ 0.500000 3 1.5162 0.0000 1.5162 0.0000
+ 0.500000 4 -0.8589 -0.0000 -0.8589 -0.0000
+ 0.500000 5 0.6400 0.0000 0.6400 0.0000
+ 0.500000 6 1.4109 0.0003 1.4109 0.0003
+ 0.500000 7 -1.6711 0.0012 -1.6711 0.0012
+ 0.500000 8 -0.7160 0.0001 -0.7160 0.0001
+ 0.500000 9 0.6115 0.0002 0.6115 0.0002
+ 0.500000 10 0.2415 0.0009 0.2415 0.0009
+ 0.500000 11 1.2987 -0.0004 1.2987 -0.0004
+ 0.500000 12 0.5441 -0.0005 0.5441 -0.0005
+ 0.500000 13 0.6108 0.0004 0.6108 0.0004
+ 0.500000 14 1.0846 -0.0006 1.0846 -0.0006
+ 0.500000 15 0.3344 -0.0003 0.3344 -0.0003
+ 0.500000 16 0.6196 0.0005 0.6196 0.0005
+ 0.500000 17 -0.3871 0.0002 -0.3871 0.0002
+ 0.500000 18 -0.5966 0.0001 -0.5966 0.0001
+ 0.500000 19 -0.0663 0.0007 -0.0663 0.0007
+ 0.500000 20 -2.4036 0.0009 -2.4036 0.0009
+ 0.500000 21 -0.8456 0.0003 -0.8456 0.0003
+ 0.500000 22 2.0356 -0.0015 2.0356 -0.0015
+ 0.500000 23 -0.2672 -0.0006 -0.2672 -0.0006
+ 0.500000 24 0.7961 0.0003 0.7961 0.0003
+ 0.500000 25 -0.9997 0.0005 -0.9997 0.0005
+ 0.500000 26 -0.6519 0.0001 -0.6519 0.0001
+ 0.500000 27 4.0468 -0.0006 4.0468 -0.0006
+ 0.500000 28 -4.6126 0.0003 -4.6126 0.0003
+ 0.500000 29 -1.9123 0.0006 -1.9123 0.0006
+ 0.500000 30 -1.8621 0.0002 -1.8621 0.0002
+ 0.500000 31 1.4644 -0.0005 1.4644 -0.0005
+ 0.500000 32 0.6954 -0.0005 0.6954 -0.0005
+ 0.500000 33 -4.4524 -0.0007 -4.4524 -0.0007
+ 0.500000 34 4.3440 0.0005 4.3440 0.0005
+ 0.500000 35 0.9324 -0.0002 0.9324 -0.0002
+ 0.500000 36 -2.2437 0.0009 -2.2437 0.0009
+ 0.500000 37 0.4438 -0.0014 0.4438 -0.0014
+ 0.500000 38 0.2876 0.0001 0.2876 0.0001
+ 0.500000 39 1.3016 -0.0003 1.3016 -0.0003
+ 0.500000 40 -0.4815 0.0000 -0.4815 0.0000
+ 0.500000 41 1.0455 -0.0001 1.0455 -0.0001
+ 0.500000 42 -0.4815 0.0000 -0.4815 0.0000
+ 0.500000 43 0.5906 0.0002 0.5906 0.0002
+ 0.500000 44 -0.1659 0.0001 -0.1659 0.0001
+ 0.500000 45 1.0455 -0.0001 1.0455 -0.0001
+ 0.500000 46 -0.1659 0.0001 -0.1659 0.0001
+ 0.500000 47 -0.6287 -0.0001 -0.6287 -0.0001
+ 0.750000 0 0.4745 -0.0001 0.4745 -0.0001
+ 0.750000 1 -0.8830 0.0002 -0.8830 0.0002
+ 0.750000 2 0.8385 -0.0003 0.8385 -0.0003
+ 0.750000 3 0.9108 0.0006 0.9108 0.0006
+ 0.750000 4 -0.4633 0.0006 -0.4633 0.0006
+ 0.750000 5 0.3841 -0.0003 0.3841 -0.0003
+ 0.750000 6 0.8704 -0.0005 0.8704 -0.0005
+ 0.750000 7 -0.9513 -0.0002 -0.9513 -0.0002
+ 0.750000 8 -0.4152 -0.0006 -0.4152 -0.0006
+ 0.750000 9 0.3500 0.0004 0.3500 0.0004
+ 0.750000 10 0.1657 0.0007 0.1657 0.0007
+ 0.750000 11 0.7670 -0.0000 0.7670 -0.0000
+ 0.750000 12 0.3014 -0.0014 0.3014 -0.0014
+ 0.750000 13 0.3840 -0.0003 0.3840 -0.0003
+ 0.750000 14 0.6450 0.0005 0.6450 0.0005
+ 0.750000 15 0.1767 -0.0004 0.1767 -0.0004
+ 0.750000 16 0.3739 -0.0003 0.3739 -0.0003
+ 0.750000 17 -0.2306 0.0005 -0.2306 0.0005
+ 0.750000 18 -0.3534 0.0004 -0.3534 0.0004
+ 0.750000 19 -0.0583 0.0000 -0.0583 0.0000
+ 0.750000 20 -1.4182 0.0011 -1.4182 0.0011
+ 0.750000 21 -0.5553 0.0003 -0.5553 0.0003
+ 0.750000 22 1.1830 -0.0002 1.1830 -0.0002
+ 0.750000 23 -0.1646 -0.0001 -0.1646 -0.0001
+ 0.750000 24 0.4919 0.0004 0.4919 0.0004
+ 0.750000 25 -0.5716 0.0002 -0.5716 0.0002
+ 0.750000 26 -0.3819 0.0002 -0.3819 0.0002
+ 0.750000 27 2.4870 -0.0003 2.4870 -0.0003
+ 0.750000 28 -2.6161 0.0002 -2.6161 0.0002
+ 0.750000 29 -1.1078 -0.0004 -1.1078 -0.0004
+ 0.750000 30 -1.1236 0.0001 -1.1236 0.0001
+ 0.750000 31 0.8081 -0.0003 0.8081 -0.0003
+ 0.750000 32 0.3978 -0.0004 0.3978 -0.0004
+ 0.750000 33 -2.7128 0.0006 -2.7128 0.0006
+ 0.750000 34 2.4357 -0.0009 2.4357 -0.0009
+ 0.750000 35 0.5260 -0.0008 0.5260 -0.0008
+ 0.750000 36 -1.3176 -0.0001 -1.3176 -0.0001
+ 0.750000 37 0.1930 0.0003 0.1930 0.0003
+ 0.750000 38 0.1599 0.0006 0.1599 0.0006
+ 0.750000 39 0.7943 -0.0003 0.7943 -0.0003
+ 0.750000 40 -0.2657 0.0001 -0.2657 0.0001
+ 0.750000 41 0.6309 -0.0001 0.6309 -0.0001
+ 0.750000 42 -0.2657 0.0001 -0.2657 0.0001
+ 0.750000 43 0.3399 -0.0001 0.3399 -0.0001
+ 0.750000 44 -0.0933 0.0000 -0.0933 0.0000
+ 0.750000 45 0.6309 -0.0001 0.6309 -0.0001
+ 0.750000 46 -0.0933 0.0000 -0.0933 0.0000
+ 0.750000 47 -0.3735 0.0003 -0.3735 0.0003
+ 1.000000 0 3.1437 -0.0003 3.1437 -0.0003
+ 1.000000 1 -6.8533 -0.0010 -6.8533 -0.0010
+ 1.000000 2 6.0687 0.0003 6.0687 0.0003
+ 1.000000 3 6.5463 0.0003 6.5463 0.0003
+ 1.000000 4 -3.8010 0.0008 -3.8010 0.0008
+ 1.000000 5 2.8643 0.0004 2.8643 0.0004
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diff --git a/regtest/mapping/rt39-mpi/diala_traj_nm.xyz b/regtest/mapping/rt39-mpi/diala_traj_nm.xyz
new file mode 100644
index 000000000..6ccd2c0e4
--- /dev/null
+++ b/regtest/mapping/rt39-mpi/diala_traj_nm.xyz
@@ -0,0 +1,13104 @@
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+CL -0.274 -0.126 0.195
+HL1 -0.283 -0.128 0.306
+HL2 -0.374 -0.094 0.157
+HL3 -0.257 -0.229 0.155
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+HL -0.137 -0.14 -0.01
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+HB2 -0.074 0.235 0.01
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+CR 0.24 0.137 0.257
+HR1 0.225 0.162 0.364
+HR2 0.299 0.043 0.261
+HR3 0.299 0.215 0.203
+22
+10. 10. 10.
+CL -0.281 -0.109 0.209
+HL1 -0.252 -0.172 0.296
+HL2 -0.375 -0.06 0.242
+HL3 -0.313 -0.176 0.127
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+CR 0.244 0.149 0.255
+HR1 0.279 0.252 0.231
+HR2 0.215 0.132 0.361
+HR3 0.331 0.086 0.228
+22
+10. 10. 10.
+CL -0.274 -0.099 0.213
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+HR1 0.21 0.193 0.339
+HR2 0.278 0.038 0.286
+HR3 0.307 0.205 0.199
+22
+10. 10. 10.
+CL -0.288 -0.108 0.199
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+HR2 0.319 0.171 0.171
+HR3 0.239 0.237 0.291
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+10. 10. 10.
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+HR1 0.307 0.045 0.243
+HR2 0.303 0.221 0.22
+HR3 0.217 0.144 0.356
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+10. 10. 10.
+CL -0.282 -0.109 0.199
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+HL3 -0.248 -0.178 0.279
+CLP -0.178 -0.022 0.149
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+HB2 -0.098 0.235 -0.003
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+OR 0.225 -0.016 0.007
+NR 0.128 0.115 0.164
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+CR 0.24 0.131 0.258
+HR1 0.204 0.138 0.363
+HR2 0.316 0.05 0.247
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+22
+10. 10. 10.
+CL -0.28 -0.101 0.192
+HL1 -0.369 -0.048 0.231
+HL2 -0.303 -0.176 0.114
+HL3 -0.248 -0.151 0.286
+CLP -0.182 -0.005 0.148
+OL -0.169 0.091 0.218
+NL -0.115 -0.043 0.045
+HL -0.13 -0.135 0.008
+CA -0.01 0.031 -0.018
+HA 0.02 -0.025 -0.105
+CB -0.059 0.168 -0.072
+HB1 -0.15 0.152 -0.135
+HB2 -0.086 0.235 0.013
+HB3 0.014 0.215 -0.14
+CRP 0.121 0.046 0.068
+OR 0.23 0.003 0.021
+NR 0.118 0.104 0.182
+HR 0.027 0.139 0.202
+CR 0.241 0.14 0.254
+HR1 0.241 0.247 0.282
+HR2 0.256 0.074 0.342
+HR3 0.331 0.132 0.19
diff --git a/regtest/mapping/rt39-mpi/plumed.dat b/regtest/mapping/rt39-mpi/plumed.dat
new file mode 100644
index 000000000..f9c738aba
--- /dev/null
+++ b/regtest/mapping/rt39-mpi/plumed.dat
@@ -0,0 +1,4 @@
+p2: PATH_GT REFERENCE=all.pdb LAMBDA=69087
+p3: PATHMSD REFERENCE=all.pdb LAMBDA=69087 NEIGH_SIZE=8 NEIGH_STRIDE=5
+PRINT ARG=p2.sss,p2.zzz,p3.sss,p3.zzz STRIDE=1 FILE=colvar FMT=%8.4f
+DUMPDERIVATIVES ARG=p2.sss,p2.zzz,p3.sss,p3.zzz STRIDE=1 FILE=deriv FMT=%8.4f
diff --git a/regtest/mapping/rt39-mpi/test_distances.tcl b/regtest/mapping/rt39-mpi/test_distances.tcl
new file mode 100644
index 000000000..f7b2444ec
--- /dev/null
+++ b/regtest/mapping/rt39-mpi/test_distances.tcl
@@ -0,0 +1,29 @@
+mol new diala_traj_nm.xyz type xyz first 0 last -1 step 1 filebonds 1 autobonds 1 waitfor all
+set nn1 [ molinfo top get numframes ]
+mol new all.pdb type pdb first 0 last -1 step 1 filebonds 1 autobonds 1 waitfor all
+set nn2 [ molinfo 1 get numframes ]
+set sel1 "index 0 4 5 6 7 8 9 10 14 15 16 17 18 "
+set sel2 " all "
+#for { set i 0 } { $i < $nn1 } { incr i } {
+for { set i 0 } { $i < 1 } { incr i } {
+puts "FRAME $i"
+ #scale all traj
+ set runsel_all [ atomselect 0 "all" frame $i ]
+ set c [ $runsel_all get { x y z } ]
+ set ci [ $runsel_all get index ]
+ for { set j 0 } { $j < [llength $c ]} { incr j } {
+ set idx [ lindex $ci $j ]
+ set aa [ atomselect 0 "index $idx" frame $i ]
+ $aa set x [ expr [ lindex [ lindex $c $j ] 0 ] *10. ]
+ $aa set y [ expr [ lindex [ lindex $c $j ] 1 ] *10. ]
+ $aa set z [ expr [ lindex [ lindex $c $j ] 2 ] *10. ]
+ }
+ set runsel [ atomselect 0 $sel1 frame $i ]
+ for { set j 0 } { $j < $nn2 } { incr j } {
+ set refsel [ atomselect 1 $sel2 frame $j ]
+ set mymat [ measure fit $runsel $refsel ]
+ [ atomselect 1 "all " ] move $mymat
+ puts "[expr pow([measure rmsd $runsel $refsel],1)/100.]"
+ }
+}
+puts "END"
diff --git a/regtest/mapping/rt39/Makefile b/regtest/mapping/rt39/Makefile
new file mode 100644
index 000000000..3703b27ce
--- /dev/null
+++ b/regtest/mapping/rt39/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/mapping/rt39/RMSD_MATRIX b/regtest/mapping/rt39/RMSD_MATRIX
new file mode 100644
index 000000000..4d9f56545
--- /dev/null
+++ b/regtest/mapping/rt39/RMSD_MATRIX
@@ -0,0 +1,1764 @@
+ 1 1 0.
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diff --git a/regtest/mapping/rt39/colvar.reference b/regtest/mapping/rt39/colvar.reference
new file mode 100644
index 000000000..9cc657c86
--- /dev/null
+++ b/regtest/mapping/rt39/colvar.reference
@@ -0,0 +1,547 @@
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diff --git a/regtest/mapping/rt39/config b/regtest/mapping/rt39/config
new file mode 100644
index 000000000..12212027e
--- /dev/null
+++ b/regtest/mapping/rt39/config
@@ -0,0 +1,3 @@
+type=driver
+arg="--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f"
+extra_files="../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/all.pdb "
diff --git a/regtest/mapping/rt39/deriv.reference b/regtest/mapping/rt39/deriv.reference
new file mode 100644
index 000000000..09999da95
--- /dev/null
+++ b/regtest/mapping/rt39/deriv.reference
@@ -0,0 +1,26209 @@
+#! FIELDS time parameter p2.sss p2.zzz p3.sss p3.zzz
+ 0.000000 0 2.9260 0.0007 2.9260 0.0007
+ 0.000000 1 -3.2521 -0.0011 -3.2521 -0.0011
+ 0.000000 2 4.2465 -0.0003 4.2465 -0.0003
+ 0.000000 3 3.4250 0.0008 3.4250 0.0008
+ 0.000000 4 -2.6709 0.0001 -2.6709 0.0001
+ 0.000000 5 1.3294 0.0003 1.3294 0.0003
+ 0.000000 6 3.5178 0.0010 3.5178 0.0010
+ 0.000000 7 -5.9890 -0.0002 -5.9890 -0.0002
+ 0.000000 8 -1.6193 0.0012 -1.6193 0.0012
+ 0.000000 9 1.9162 -0.0000 1.9162 -0.0000
+ 0.000000 10 0.4700 0.0014 0.4700 0.0014
+ 0.000000 11 2.8296 -0.0002 2.8296 -0.0002
+ 0.000000 12 0.9876 -0.0005 0.9876 -0.0005
+ 0.000000 13 2.3938 -0.0005 2.3938 -0.0005
+ 0.000000 14 4.1689 -0.0017 4.1689 -0.0017
+ 0.000000 15 0.1735 -0.0010 0.1735 -0.0010
+ 0.000000 16 1.0801 0.0007 1.0801 0.0007
+ 0.000000 17 -1.5961 -0.0006 -1.5961 -0.0006
+ 0.000000 18 -1.5873 -0.0038 -1.5873 -0.0038
+ 0.000000 19 -0.4412 0.0001 -0.4412 0.0001
+ 0.000000 20 -6.2162 -0.0018 -6.2162 -0.0018
+ 0.000000 21 -3.0388 0.0017 -3.0388 0.0017
+ 0.000000 22 6.4733 -0.0005 6.4733 -0.0005
+ 0.000000 23 -1.0837 -0.0001 -1.0837 -0.0001
+ 0.000000 24 2.5625 -0.0002 2.5625 -0.0002
+ 0.000000 25 -2.8625 0.0002 -2.8625 0.0002
+ 0.000000 26 -1.7195 0.0007 -1.7195 0.0007
+ 0.000000 27 11.9693 -0.0001 11.9693 -0.0001
+ 0.000000 28 -13.6867 -0.0006 -13.6867 -0.0006
+ 0.000000 29 -4.4357 -0.0002 -4.4357 -0.0002
+ 0.000000 30 -5.0027 0.0000 -5.0027 0.0000
+ 0.000000 31 4.3408 0.0002 4.3408 0.0002
+ 0.000000 32 1.2431 0.0011 1.2431 0.0011
+ 0.000000 33 -12.2496 0.0011 -12.2496 0.0011
+ 0.000000 34 12.4692 -0.0004 12.4692 -0.0004
+ 0.000000 35 1.7572 0.0017 1.7572 0.0017
+ 0.000000 36 -5.5996 0.0004 -5.5996 0.0004
+ 0.000000 37 1.6755 0.0006 1.6755 0.0006
+ 0.000000 38 1.0960 -0.0001 1.0960 -0.0001
+ 0.000000 39 3.1240 0.0002 3.1240 0.0002
+ 0.000000 40 -1.0554 -0.0003 -1.0554 -0.0003
+ 0.000000 41 2.8720 -0.0006 2.8720 -0.0006
+ 0.000000 42 -1.0554 -0.0003 -1.0554 -0.0003
+ 0.000000 43 1.0982 -0.0000 1.0982 -0.0000
+ 0.000000 44 -0.7439 -0.0000 -0.7439 -0.0000
+ 0.000000 45 2.8720 -0.0006 2.8720 -0.0006
+ 0.000000 46 -0.7439 -0.0000 -0.7439 -0.0000
+ 0.000000 47 -1.7804 -0.0010 -1.7804 -0.0010
+ 0.250000 0 0.1220 -0.0006 0.1220 -0.0006
+ 0.250000 1 -0.2449 0.0002 -0.2449 0.0002
+ 0.250000 2 0.2406 -0.0013 0.2406 -0.0013
+ 0.250000 3 0.2478 0.0001 0.2478 0.0001
+ 0.250000 4 -0.1345 0.0009 -0.1345 0.0009
+ 0.250000 5 0.1123 -0.0004 0.1123 -0.0004
+ 0.250000 6 0.2346 -0.0003 0.2346 -0.0003
+ 0.250000 7 -0.2748 0.0017 -0.2748 0.0017
+ 0.250000 8 -0.1120 0.0006 -0.1120 0.0006
+ 0.250000 9 0.0954 0.0005 0.0954 0.0005
+ 0.250000 10 0.0484 -0.0005 0.0484 -0.0005
+ 0.250000 11 0.2160 0.0003 0.2160 0.0003
+ 0.250000 12 0.0850 0.0001 0.0850 0.0001
+ 0.250000 13 0.1117 -0.0012 0.1117 -0.0012
+ 0.250000 14 0.1833 -0.0007 0.1833 -0.0007
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+ 135.750000 26 -4.0010 -0.0002 -4.0010 -0.0002
+ 135.750000 27 4.8489 0.0003 4.8489 0.0003
+ 135.750000 28 13.9266 0.0004 13.9266 0.0004
+ 135.750000 29 -11.1065 0.0008 -11.1065 0.0008
+ 135.750000 30 -1.2651 0.0002 -1.2651 0.0002
+ 135.750000 31 -7.9391 0.0009 -7.9391 0.0009
+ 135.750000 32 3.3006 -0.0004 3.3006 -0.0004
+ 135.750000 33 -3.9037 0.0001 -3.9037 0.0001
+ 135.750000 34 -16.8816 -0.0000 -16.8816 -0.0000
+ 135.750000 35 7.6871 0.0004 7.6871 0.0004
+ 135.750000 36 -2.1525 0.0004 -2.1525 0.0004
+ 135.750000 37 -6.3288 -0.0008 -6.3288 -0.0008
+ 135.750000 38 3.6053 -0.0002 3.6053 -0.0002
+ 135.750000 39 -0.0812 -0.0004 -0.0812 -0.0004
+ 135.750000 40 3.2540 -0.0002 3.2540 -0.0002
+ 135.750000 41 2.4354 -0.0001 2.4354 -0.0001
+ 135.750000 42 3.2540 -0.0002 3.2540 -0.0002
+ 135.750000 43 3.2139 0.0000 3.2139 0.0000
+ 135.750000 44 1.3221 0.0001 1.3221 0.0001
+ 135.750000 45 2.4354 -0.0001 2.4354 -0.0001
+ 135.750000 46 1.3221 0.0001 1.3221 0.0001
+ 135.750000 47 -1.5056 -0.0002 -1.5056 -0.0002
+ 136.000000 0 0.0189 -0.0003 0.0189 -0.0003
+ 136.000000 1 0.1003 0.0008 0.1003 0.0008
+ 136.000000 2 0.0927 -0.0003 0.0927 -0.0003
+ 136.000000 3 -0.0245 0.0002 -0.0245 0.0002
+ 136.000000 4 0.1206 -0.0007 0.1206 -0.0007
+ 136.000000 5 -0.0302 -0.0005 -0.0302 -0.0005
+ 136.000000 6 -0.1286 -0.0007 -0.1286 -0.0007
+ 136.000000 7 0.2377 0.0004 0.2377 0.0004
+ 136.000000 8 -0.2040 -0.0016 -0.2040 -0.0016
+ 136.000000 9 0.0429 0.0004 0.0429 0.0004
+ 136.000000 10 0.0120 -0.0003 0.0120 -0.0003
+ 136.000000 11 0.0454 0.0002 0.0454 0.0002
+ 136.000000 12 0.1762 0.0008 0.1762 0.0008
+ 136.000000 13 -0.1379 -0.0012 -0.1379 -0.0012
+ 136.000000 14 0.2337 0.0018 0.2337 0.0018
+ 136.000000 15 -0.0284 -0.0001 -0.0284 -0.0001
+ 136.000000 16 0.0049 -0.0001 0.0049 -0.0001
+ 136.000000 17 -0.0435 0.0003 -0.0435 0.0003
+ 136.000000 18 -0.0048 -0.0012 -0.0048 -0.0012
+ 136.000000 19 -0.0183 0.0014 -0.0183 0.0014
+ 136.000000 20 -0.0330 -0.0008 -0.0330 -0.0008
+ 136.000000 21 -0.0252 -0.0009 -0.0252 -0.0009
+ 136.000000 22 -0.0119 -0.0004 -0.0119 -0.0004
+ 136.000000 23 -0.0411 0.0001 -0.0411 0.0001
+ 136.000000 24 0.0254 0.0002 0.0254 0.0002
+ 136.000000 25 0.0311 0.0005 0.0311 0.0005
+ 136.000000 26 -0.0810 0.0002 -0.0810 0.0002
+ 136.000000 27 0.1004 -0.0001 0.1004 -0.0001
+ 136.000000 28 0.2840 -0.0001 0.2840 -0.0001
+ 136.000000 29 -0.2211 -0.0009 -0.2211 -0.0009
+ 136.000000 30 -0.0265 0.0008 -0.0265 0.0008
+ 136.000000 31 -0.1587 0.0005 -0.1587 0.0005
+ 136.000000 32 0.0636 -0.0002 0.0636 -0.0002
+ 136.000000 33 -0.0809 0.0007 -0.0809 0.0007
+ 136.000000 34 -0.3408 0.0000 -0.3408 0.0000
+ 136.000000 35 0.1493 -0.0002 0.1493 -0.0002
+ 136.000000 36 -0.0449 0.0001 -0.0449 0.0001
+ 136.000000 37 -0.1232 -0.0008 -0.1232 -0.0008
+ 136.000000 38 0.0691 0.0018 0.0691 0.0018
+ 136.000000 39 -0.0037 -0.0002 -0.0037 -0.0002
+ 136.000000 40 0.0678 0.0001 0.0678 0.0001
+ 136.000000 41 0.0481 -0.0004 0.0481 -0.0004
+ 136.000000 42 0.0678 0.0001 0.0678 0.0001
+ 136.000000 43 0.0609 -0.0000 0.0609 -0.0000
+ 136.000000 44 0.0337 0.0001 0.0337 0.0001
+ 136.000000 45 0.0481 -0.0004 0.0481 -0.0004
+ 136.000000 46 0.0337 0.0001 0.0337 0.0001
+ 136.000000 47 -0.0377 -0.0001 -0.0377 -0.0001
+ 136.250000 0 0.0082 0.0008 0.0082 0.0008
+ 136.250000 1 0.0458 0.0011 0.0458 0.0011
+ 136.250000 2 0.0435 -0.0009 0.0435 -0.0009
+ 136.250000 3 -0.0110 0.0001 -0.0110 0.0001
+ 136.250000 4 0.0572 0.0010 0.0572 0.0010
+ 136.250000 5 -0.0140 -0.0008 -0.0140 -0.0008
+ 136.250000 6 -0.0581 -0.0007 -0.0581 -0.0007
+ 136.250000 7 0.1139 -0.0002 0.1139 -0.0002
+ 136.250000 8 -0.0953 0.0005 -0.0953 0.0005
+ 136.250000 9 0.0198 -0.0004 0.0198 -0.0004
+ 136.250000 10 0.0060 0.0004 0.0060 0.0004
+ 136.250000 11 0.0212 0.0002 0.0212 0.0002
+ 136.250000 12 0.0807 0.0003 0.0807 0.0003
+ 136.250000 13 -0.0669 -0.0002 -0.0669 -0.0002
+ 136.250000 14 0.1096 0.0009 0.1096 0.0009
+ 136.250000 15 -0.0132 -0.0004 -0.0132 -0.0004
+ 136.250000 16 0.0043 -0.0003 0.0043 -0.0003
+ 136.250000 17 -0.0209 0.0001 -0.0209 0.0001
+ 136.250000 18 -0.0023 -0.0003 -0.0023 -0.0003
+ 136.250000 19 -0.0056 -0.0004 -0.0056 -0.0004
+ 136.250000 20 -0.0168 0.0002 -0.0168 0.0002
+ 136.250000 21 -0.0115 -0.0002 -0.0115 -0.0002
+ 136.250000 22 -0.0029 -0.0003 -0.0029 -0.0003
+ 136.250000 23 -0.0179 -0.0005 -0.0179 -0.0005
+ 136.250000 24 0.0130 -0.0003 0.0130 -0.0003
+ 136.250000 25 0.0156 0.0003 0.0156 0.0003
+ 136.250000 26 -0.0380 0.0010 -0.0380 0.0010
+ 136.250000 27 0.0509 0.0007 0.0509 0.0007
+ 136.250000 28 0.1375 0.0018 0.1375 0.0018
+ 136.250000 29 -0.1025 -0.0003 -0.1025 -0.0003
+ 136.250000 30 -0.0135 -0.0002 -0.0135 -0.0002
+ 136.250000 31 -0.0776 -0.0018 -0.0776 -0.0018
+ 136.250000 32 0.0296 0.0010 0.0296 0.0010
+ 136.250000 33 -0.0408 -0.0006 -0.0408 -0.0006
+ 136.250000 34 -0.1652 -0.0017 -0.1652 -0.0017
+ 136.250000 35 0.0688 -0.0006 0.0688 -0.0006
+ 136.250000 36 -0.0221 0.0010 -0.0221 0.0010
+ 136.250000 37 -0.0621 0.0003 -0.0621 0.0003
+ 136.250000 38 0.0326 -0.0008 0.0326 -0.0008
+ 136.250000 39 -0.0028 -0.0002 -0.0028 -0.0002
+ 136.250000 40 0.0295 0.0002 0.0295 0.0002
+ 136.250000 41 0.0242 -0.0002 0.0242 -0.0002
+ 136.250000 42 0.0295 0.0002 0.0295 0.0002
+ 136.250000 43 0.0246 0.0005 0.0246 0.0005
+ 136.250000 44 0.0168 0.0001 0.0168 0.0001
+ 136.250000 45 0.0242 -0.0002 0.0242 -0.0002
+ 136.250000 46 0.0168 0.0001 0.0168 0.0001
+ 136.250000 47 -0.0136 0.0002 -0.0136 0.0002
diff --git a/regtest/mapping/rt39/plumed.dat b/regtest/mapping/rt39/plumed.dat
new file mode 100644
index 000000000..f9c738aba
--- /dev/null
+++ b/regtest/mapping/rt39/plumed.dat
@@ -0,0 +1,4 @@
+p2: PATH_GT REFERENCE=all.pdb LAMBDA=69087
+p3: PATHMSD REFERENCE=all.pdb LAMBDA=69087 NEIGH_SIZE=8 NEIGH_STRIDE=5
+PRINT ARG=p2.sss,p2.zzz,p3.sss,p3.zzz STRIDE=1 FILE=colvar FMT=%8.4f
+DUMPDERIVATIVES ARG=p2.sss,p2.zzz,p3.sss,p3.zzz STRIDE=1 FILE=deriv FMT=%8.4f
diff --git a/regtest/mapping/rt39/test_distances.tcl b/regtest/mapping/rt39/test_distances.tcl
new file mode 100644
index 000000000..f7b2444ec
--- /dev/null
+++ b/regtest/mapping/rt39/test_distances.tcl
@@ -0,0 +1,29 @@
+mol new diala_traj_nm.xyz type xyz first 0 last -1 step 1 filebonds 1 autobonds 1 waitfor all
+set nn1 [ molinfo top get numframes ]
+mol new all.pdb type pdb first 0 last -1 step 1 filebonds 1 autobonds 1 waitfor all
+set nn2 [ molinfo 1 get numframes ]
+set sel1 "index 0 4 5 6 7 8 9 10 14 15 16 17 18 "
+set sel2 " all "
+#for { set i 0 } { $i < $nn1 } { incr i } {
+for { set i 0 } { $i < 1 } { incr i } {
+puts "FRAME $i"
+ #scale all traj
+ set runsel_all [ atomselect 0 "all" frame $i ]
+ set c [ $runsel_all get { x y z } ]
+ set ci [ $runsel_all get index ]
+ for { set j 0 } { $j < [llength $c ]} { incr j } {
+ set idx [ lindex $ci $j ]
+ set aa [ atomselect 0 "index $idx" frame $i ]
+ $aa set x [ expr [ lindex [ lindex $c $j ] 0 ] *10. ]
+ $aa set y [ expr [ lindex [ lindex $c $j ] 1 ] *10. ]
+ $aa set z [ expr [ lindex [ lindex $c $j ] 2 ] *10. ]
+ }
+ set runsel [ atomselect 0 $sel1 frame $i ]
+ for { set j 0 } { $j < $nn2 } { incr j } {
+ set refsel [ atomselect 1 $sel2 frame $j ]
+ set mymat [ measure fit $runsel $refsel ]
+ [ atomselect 1 "all " ] move $mymat
+ puts "[expr pow([measure rmsd $runsel $refsel],1)/100.]"
+ }
+}
+puts "END"
diff --git a/regtest/mapping/rt40-mpi/Makefile b/regtest/mapping/rt40-mpi/Makefile
new file mode 100644
index 000000000..3703b27ce
--- /dev/null
+++ b/regtest/mapping/rt40-mpi/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/mapping/rt40-mpi/colvar.reference b/regtest/mapping/rt40-mpi/colvar.reference
new file mode 100644
index 000000000..ef7346254
--- /dev/null
+++ b/regtest/mapping/rt40-mpi/colvar.reference
@@ -0,0 +1,547 @@
+#! FIELDS time p2.X p2.Y p2.zzz p3.X p3.Y p3.zzz
+ 0.000000 1.9434 2.9434 0.0001 1.9434 2.9434 0.0001
+ 0.250000 1.0090 2.0090 0.0001 1.0090 2.0090 0.0001
+ 0.500000 1.0579 2.0579 0.0001 1.0579 2.0579 0.0001
+ 0.750000 1.0331 2.0331 0.0000 1.0331 2.0331 0.0000
+ 1.000000 1.3768 2.3768 0.0001 1.3768 2.3768 0.0001
+ 1.250000 1.4149 2.4149 0.0000 1.4149 2.4149 0.0000
+ 1.500000 1.0652 2.0652 0.0001 1.0652 2.0652 0.0001
+ 1.750000 1.0157 2.0157 0.0000 1.0157 2.0157 0.0000
+ 2.000000 1.1453 2.1453 0.0001 1.1453 2.1453 0.0001
+ 2.250000 1.3270 2.3270 0.0000 1.3270 2.3270 0.0000
+ 2.500000 1.0513 2.0513 0.0000 1.0513 2.0513 0.0000
+ 2.750000 1.3269 2.3269 0.0000 1.3269 2.3269 0.0000
+ 3.000000 1.0317 2.0317 0.0001 1.0317 2.0317 0.0001
+ 3.250000 3.1167 4.1167 0.0001 3.1167 4.1167 0.0001
+ 3.500000 1.2525 2.2525 0.0001 1.2525 2.2525 0.0001
+ 3.750000 1.2615 2.2615 0.0001 1.2615 2.2615 0.0001
+ 4.000000 1.4116 2.4116 0.0001 1.4116 2.4116 0.0001
+ 4.250000 2.2825 3.2825 0.0001 2.2825 3.2825 0.0001
+ 4.500000 2.0832 3.0832 0.0000 2.0832 3.0832 0.0000
+ 4.750000 1.5973 2.5973 0.0001 1.5973 2.5973 0.0001
+ 5.000000 1.3261 2.3261 0.0001 1.3261 2.3261 0.0001
+ 5.250000 2.4515 3.4515 0.0001 2.4515 3.4515 0.0001
+ 5.500000 2.5412 3.5412 0.0001 2.5412 3.5412 0.0001
+ 5.750000 1.8538 2.8538 0.0000 1.8538 2.8538 0.0000
+ 6.000000 1.3933 2.3933 0.0001 1.3933 2.3933 0.0001
+ 6.250000 1.7948 2.7948 0.0000 1.7948 2.7948 0.0000
+ 6.500000 3.8916 4.8916 0.0001 3.8916 4.8916 0.0001
+ 6.750000 2.4106 3.4106 0.0001 2.4106 3.4106 0.0001
+ 7.000000 2.9130 3.9130 0.0000 2.9130 3.9130 0.0000
+ 7.250000 2.7856 3.7856 0.0000 2.7856 3.7856 0.0000
+ 7.500000 3.0248 4.0248 0.0001 3.0248 4.0248 0.0001
+ 7.750000 3.0256 4.0256 0.0001 3.0256 4.0256 0.0001
+ 8.000000 2.8465 3.8465 0.0001 2.8465 3.8465 0.0001
+ 8.250000 1.7385 2.7385 0.0001 1.7385 2.7385 0.0001
+ 8.500000 3.2267 4.2267 0.0001 3.2267 4.2267 0.0001
+ 8.750000 3.4119 4.4119 0.0000 3.4119 4.4119 0.0000
+ 9.000000 2.6281 3.6281 0.0000 2.6281 3.6281 0.0000
+ 9.250000 2.4505 3.4505 0.0001 2.4505 3.4505 0.0001
+ 9.500000 2.9935 3.9935 0.0001 2.9935 3.9935 0.0001
+ 9.750000 4.2826 5.2826 0.0001 4.2826 5.2826 0.0001
+ 10.000000 3.1900 4.1900 0.0001 3.1900 4.1900 0.0001
+ 10.250000 3.5456 4.5456 0.0000 3.5456 4.5456 0.0000
+ 10.500000 3.5451 4.5451 0.0000 3.5451 4.5451 0.0000
+ 10.750000 4.1587 5.1587 0.0001 4.1587 5.1587 0.0001
+ 11.000000 3.9178 4.9178 0.0000 3.9178 4.9178 0.0000
+ 11.250000 3.8826 4.8826 0.0001 3.8826 4.8826 0.0001
+ 11.500000 3.2615 4.2615 0.0001 3.2615 4.2615 0.0001
+ 11.750000 4.2869 5.2869 0.0001 4.2869 5.2869 0.0001
+ 12.000000 4.5757 5.5757 0.0000 4.5757 5.5757 0.0000
+ 12.250000 3.2142 4.2142 0.0000 3.2142 4.2142 0.0000
+ 12.500000 3.9086 4.9086 0.0001 3.9086 4.9086 0.0001
+ 12.750000 3.7618 4.7618 0.0001 3.7618 4.7618 0.0001
+ 13.000000 4.8157 5.8157 0.0001 4.8157 5.8157 0.0001
+ 13.250000 3.9568 4.9568 0.0001 3.9568 4.9568 0.0001
+ 13.500000 4.8524 5.8524 0.0000 4.8524 5.8524 0.0000
+ 13.750000 4.4105 5.4105 0.0000 4.4105 5.4105 0.0000
+ 14.000000 4.9450 5.9450 0.0001 4.9450 5.9450 0.0001
+ 14.250000 4.7719 5.7719 0.0001 4.7719 5.7719 0.0001
+ 14.500000 4.5365 5.5365 0.0001 4.5365 5.5365 0.0001
+ 14.750000 4.0972 5.0972 0.0001 4.0972 5.0972 0.0001
+ 15.000000 5.5554 6.5554 0.0001 5.5554 6.5554 0.0001
+ 15.250000 5.1352 6.1352 0.0001 5.1352 6.1352 0.0001
+ 15.500000 4.2067 5.2067 0.0000 4.2067 5.2067 0.0000
+ 15.750000 4.5249 5.5249 0.0001 4.5249 5.5249 0.0001
+ 16.000000 4.7725 5.7725 0.0001 4.7725 5.7725 0.0001
+ 16.250000 5.9837 6.9837 0.0001 5.9837 6.9837 0.0001
+ 16.500000 4.7753 5.7753 0.0000 4.7753 5.7753 0.0000
+ 16.750000 6.0804 7.0804 0.0001 6.0804 7.0804 0.0001
+ 17.000000 5.7243 6.7243 0.0000 5.7243 6.7243 0.0000
+ 17.250000 6.0755 7.0755 0.0001 6.0755 7.0755 0.0001
+ 17.500000 5.7907 6.7907 0.0000 5.7907 6.7907 0.0000
+ 17.750000 5.5556 6.5556 0.0001 5.5556 6.5556 0.0001
+ 18.000000 5.4734 6.4734 0.0001 5.4734 6.4734 0.0001
+ 18.250000 6.8349 7.8349 0.0001 6.8349 7.8349 0.0001
+ 18.500000 6.1115 7.1115 0.0001 6.1115 7.1115 0.0001
+ 18.750000 5.4763 6.4763 0.0001 5.4763 6.4763 0.0001
+ 19.000000 6.0577 7.0577 0.0000 6.0577 7.0577 0.0000
+ 19.250000 5.8285 6.8285 0.0001 5.8285 6.8285 0.0001
+ 19.500000 5.8165 6.8165 0.0001 5.8165 6.8165 0.0001
+ 19.750000 5.4695 6.4695 0.0000 5.4695 6.4695 0.0000
+ 20.000000 6.8811 7.8811 0.0000 6.8811 7.8811 0.0000
+ 20.250000 7.1282 8.1282 0.0000 7.1282 8.1282 0.0000
+ 20.500000 7.0992 8.0992 0.0001 7.0992 8.0992 0.0001
+ 20.750000 6.0105 7.0105 0.0001 6.0105 7.0105 0.0001
+ 21.000000 6.8671 7.8671 0.0000 6.8671 7.8671 0.0000
+ 21.250000 6.2864 7.2864 0.0001 6.2864 7.2864 0.0001
+ 21.500000 7.2471 8.2471 0.0000 7.2471 8.2471 0.0000
+ 21.750000 7.2481 8.2481 0.0000 7.2481 8.2481 0.0000
+ 22.000000 5.9782 6.9782 0.0001 5.9782 6.9782 0.0001
+ 22.250000 6.8523 7.8523 0.0001 6.8523 7.8523 0.0001
+ 22.500000 6.8326 7.8326 0.0001 6.8326 7.8326 0.0001
+ 22.750000 6.5175 7.5175 0.0000 6.5175 7.5175 0.0000
+ 23.000000 6.4000 7.4000 0.0000 6.4000 7.4000 0.0000
+ 23.250000 8.0028 9.0028 0.0000 8.0028 9.0028 0.0000
+ 23.500000 8.1695 9.1695 0.0000 8.1695 9.1695 0.0000
+ 23.750000 7.9851 8.9851 0.0001 7.9851 8.9851 0.0001
+ 24.000000 6.8908 7.8908 0.0001 6.8908 7.8908 0.0001
+ 24.250000 7.4686 8.4686 0.0001 7.4686 8.4686 0.0001
+ 24.500000 7.0070 8.0070 0.0001 7.0070 8.0070 0.0001
+ 24.750000 8.5092 9.5092 0.0001 8.5092 9.5092 0.0001
+ 25.000000 8.1518 9.1518 0.0000 8.1518 9.1518 0.0000
+ 25.250000 7.3926 8.3926 0.0001 7.3926 8.3926 0.0001
+ 25.500000 7.9078 8.9078 0.0001 7.9078 8.9078 0.0001
+ 25.750000 7.3901 8.3901 0.0001 7.3901 8.3901 0.0001
+ 26.000000 7.5108 8.5108 0.0000 7.5108 8.5108 0.0000
+ 26.250000 7.3993 8.3993 0.0000 7.3993 8.3993 0.0000
+ 26.500000 9.0054 10.0054 0.0000 9.0054 10.0054 0.0000
+ 26.750000 9.0212 10.0212 0.0001 9.0212 10.0212 0.0001
+ 27.000000 9.2067 10.2067 0.0000 9.2067 10.2067 0.0000
+ 27.250000 7.3974 8.3974 0.0001 7.3974 8.3974 0.0001
+ 27.500000 8.4983 9.4983 0.0000 8.4983 9.4983 0.0000
+ 27.750000 8.4074 9.4074 0.0001 8.4074 9.4074 0.0001
+ 28.000000 9.4812 10.4812 0.0000 9.4812 10.4812 0.0000
+ 28.250000 8.9480 9.9480 0.0000 8.9480 9.9480 0.0000
+ 28.500000 8.8156 9.8156 0.0001 8.8156 9.8156 0.0001
+ 28.750000 9.3383 10.3383 0.0001 9.3383 10.3383 0.0001
+ 29.000000 8.6766 9.6766 0.0001 8.6766 9.6766 0.0001
+ 29.250000 8.8167 9.8167 0.0001 8.8167 9.8167 0.0001
+ 29.500000 8.8586 9.8586 0.0000 8.8586 9.8586 0.0000
+ 29.750000 9.7681 10.7681 0.0000 9.7681 10.7681 0.0000
+ 30.000000 10.1206 11.1206 0.0000 10.1206 11.1206 0.0000
+ 30.250000 10.2048 11.2048 0.0000 10.2048 11.2048 0.0000
+ 30.500000 8.8600 9.8600 0.0000 8.8600 9.8600 0.0000
+ 30.750000 9.2746 10.2746 0.0000 9.2746 10.2746 0.0000
+ 31.000000 9.5056 10.5056 0.0001 9.5056 10.5056 0.0001
+ 31.250000 10.3959 11.3959 0.0000 10.3959 11.3959 0.0000
+ 31.500000 10.0084 11.0084 0.0001 10.0084 11.0084 0.0001
+ 31.750000 9.8521 10.8521 0.0000 9.8521 10.8521 0.0000
+ 32.000000 10.3120 11.3120 0.0001 10.3120 11.3120 0.0001
+ 32.250000 9.5696 10.5696 0.0001 9.5696 10.5696 0.0001
+ 32.500000 10.2229 11.2229 0.0001 10.2229 11.2229 0.0001
+ 32.750000 9.2246 10.2246 0.0000 9.2246 10.2246 0.0000
+ 33.000000 11.0408 12.0408 0.0000 11.0408 12.0408 0.0000
+ 33.250000 10.9355 11.9355 0.0001 10.9355 11.9355 0.0001
+ 33.500000 11.0212 12.0212 0.0001 11.0212 12.0212 0.0001
+ 33.750000 9.9950 10.9950 0.0000 9.9950 10.9950 0.0000
+ 34.000000 10.8371 11.8371 0.0000 10.8371 11.8371 0.0000
+ 34.250000 10.7630 11.7630 0.0000 10.7630 11.7630 0.0000
+ 34.500000 11.3749 12.3749 0.0000 11.3749 12.3749 0.0000
+ 34.750000 10.8268 11.8268 0.0000 10.8268 11.8268 0.0000
+ 35.000000 10.9254 11.9254 0.0001 10.9254 11.9254 0.0001
+ 35.250000 11.4695 12.4695 0.0001 11.4695 12.4695 0.0001
+ 35.500000 10.3754 11.3754 0.0001 10.3754 11.3754 0.0001
+ 35.750000 11.2141 12.2141 0.0001 11.2141 12.2141 0.0001
+ 36.000000 10.9006 11.9006 0.0001 10.9006 11.9006 0.0001
+ 36.250000 12.3187 13.3187 0.0000 12.3187 13.3187 0.0000
+ 36.500000 12.0581 13.0581 0.0001 12.0581 13.0581 0.0001
+ 36.750000 12.1095 13.1095 0.0001 12.1095 13.1095 0.0001
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+ 108.500000 33.6200 34.6200 0.0001 33.6200 34.6200 0.0001
+ 108.750000 33.5640 34.5640 0.0001 33.5640 34.5640 0.0001
+ 109.000000 33.5274 34.5274 0.0000 33.5274 34.5274 0.0000
+ 109.250000 33.8522 34.8522 0.0000 33.8522 34.8522 0.0000
+ 109.500000 33.6961 34.6961 0.0001 33.6961 34.6961 0.0001
+ 109.750000 33.5290 34.5290 0.0000 33.5290 34.5290 0.0000
+ 110.000000 34.5353 35.5353 0.0001 34.5353 35.5353 0.0001
+ 110.250000 33.5084 34.5084 0.0001 33.5084 34.5084 0.0001
+ 110.500000 37.9057 38.9057 0.0001 37.9057 38.9057 0.0001
+ 110.750000 35.4568 36.4568 0.0001 35.4568 36.4568 0.0001
+ 111.000000 35.2015 36.2015 0.0001 35.2015 36.2015 0.0001
+ 111.250000 34.8816 35.8816 0.0001 34.8816 35.8816 0.0001
+ 111.500000 35.0138 36.0138 0.0001 35.0138 36.0138 0.0001
+ 111.750000 35.2748 36.2748 0.0001 35.2748 36.2748 0.0001
+ 112.000000 35.1521 36.1521 0.0000 35.1521 36.1521 0.0000
+ 112.250000 35.0458 36.0458 0.0001 35.0458 36.0458 0.0001
+ 112.500000 35.1097 36.1097 0.0001 35.1097 36.1097 0.0001
+ 112.750000 35.2703 36.2703 0.0000 35.2703 36.2703 0.0000
+ 113.000000 35.2164 36.2164 0.0000 35.2164 36.2164 0.0000
+ 113.250000 35.6830 36.6830 0.0000 35.6830 36.6830 0.0000
+ 113.500000 35.1352 36.1352 0.0001 35.1352 36.1352 0.0001
+ 113.750000 37.9694 38.9694 0.0001 37.9694 38.9694 0.0001
+ 114.000000 36.1329 37.1329 0.0000 36.1329 37.1329 0.0000
+ 114.250000 36.0489 37.0489 0.0001 36.0489 37.0489 0.0001
+ 114.500000 35.7678 36.7678 0.0001 35.7678 36.7678 0.0001
+ 114.750000 35.9607 36.9607 0.0000 35.9607 36.9607 0.0000
+ 115.000000 36.8600 37.8600 0.0001 36.8600 37.8600 0.0001
+ 115.250000 36.0576 37.0576 0.0001 36.0576 37.0576 0.0001
+ 115.500000 36.3707 37.3707 0.0001 36.3707 37.3707 0.0001
+ 115.750000 36.7418 37.7418 0.0000 36.7418 37.7418 0.0000
+ 116.000000 36.1698 37.1698 0.0000 36.1698 37.1698 0.0000
+ 116.250000 35.9551 36.9551 0.0000 35.9551 36.9551 0.0000
+ 116.500000 36.8455 37.8455 0.0000 36.8455 37.8455 0.0000
+ 116.750000 36.7463 37.7463 0.0001 36.7463 37.7463 0.0001
+ 117.000000 39.4013 40.4013 0.0001 39.4013 40.4013 0.0001
+ 117.250000 37.0099 38.0099 0.0001 37.0099 38.0099 0.0001
+ 117.500000 37.0492 38.0492 0.0001 37.0492 38.0492 0.0001
+ 117.750000 36.0642 37.0642 0.0000 36.0642 37.0642 0.0000
+ 118.000000 36.7462 37.7462 0.0000 36.7462 37.7462 0.0000
+ 118.250000 37.6375 38.6375 0.0001 37.6375 38.6375 0.0001
+ 118.500000 37.0123 38.0123 0.0001 37.0123 38.0123 0.0001
+ 118.750000 37.6777 38.6777 0.0001 37.6777 38.6777 0.0001
+ 119.000000 37.6633 38.6633 0.0001 37.6633 38.6633 0.0001
+ 119.250000 37.0775 38.0775 0.0000 37.0775 38.0775 0.0000
+ 119.500000 37.7632 38.7632 0.0000 37.7632 38.7632 0.0000
+ 119.750000 37.8503 38.8503 0.0001 37.8503 38.8503 0.0001
+ 120.000000 37.7380 38.7380 0.0001 37.7380 38.7380 0.0001
+ 120.250000 40.6057 41.6057 0.0001 40.6057 41.6057 0.0001
+ 120.500000 37.9875 38.9875 0.0001 37.9875 38.9875 0.0001
+ 120.750000 38.2308 39.2308 0.0001 38.2308 39.2308 0.0001
+ 121.000000 37.0110 38.0110 0.0000 37.0110 38.0110 0.0000
+ 121.250000 38.1251 39.1251 0.0001 38.1251 39.1251 0.0001
+ 121.500000 38.9580 39.9580 0.0000 38.9580 39.9580 0.0000
+ 121.750000 37.4896 38.4896 0.0001 37.4896 38.4896 0.0001
+ 122.000000 38.1362 39.1362 0.0001 38.1362 39.1362 0.0001
+ 122.250000 38.2823 39.2823 0.0000 38.2823 39.2823 0.0000
+ 122.500000 38.0283 39.0283 0.0000 38.0283 39.0283 0.0000
+ 122.750000 38.2731 39.2731 0.0000 38.2731 39.2731 0.0000
+ 123.000000 38.5351 39.5351 0.0000 38.5351 39.5351 0.0000
+ 123.250000 38.6889 39.6889 0.0001 38.6889 39.6889 0.0001
+ 123.500000 41.0177 42.0177 0.0001 41.0177 42.0177 0.0001
+ 123.750000 39.0327 40.0327 0.0001 39.0327 40.0327 0.0001
+ 124.000000 39.2150 40.2150 0.0001 39.2150 40.2150 0.0001
+ 124.250000 38.3662 39.3662 0.0001 38.3662 39.3662 0.0001
+ 124.500000 39.3881 40.3881 0.0001 39.3881 40.3881 0.0001
+ 124.750000 39.7801 40.7801 0.0000 39.7801 40.7801 0.0000
+ 125.000000 38.9521 39.9521 0.0000 38.9521 39.9521 0.0000
+ 125.250000 39.2335 40.2335 0.0000 39.2335 40.2335 0.0000
+ 125.500000 39.4236 40.4236 0.0001 39.4236 40.4236 0.0001
+ 125.750000 39.0332 40.0332 0.0001 39.0332 40.0332 0.0001
+ 126.000000 39.0309 40.0309 0.0000 39.0309 40.0309 0.0000
+ 126.250000 40.0990 41.0990 0.0000 40.0990 41.0990 0.0000
+ 126.500000 39.5974 40.5974 0.0001 39.5974 40.5974 0.0001
+ 126.750000 41.4831 42.4831 0.0001 41.4831 42.4831 0.0001
+ 127.000000 39.5779 40.5779 0.0001 39.5779 40.5779 0.0001
+ 127.250000 39.9957 40.9957 0.0000 39.9957 40.9957 0.0000
+ 127.500000 39.1887 40.1887 0.0001 39.1887 40.1887 0.0001
+ 127.750000 39.7603 40.7603 0.0000 39.7603 40.7603 0.0000
+ 128.000000 40.9212 41.9212 0.0001 40.9212 41.9212 0.0001
+ 128.250000 39.6202 40.6202 0.0000 39.6202 40.6202 0.0000
+ 128.500000 40.1471 41.1471 0.0000 40.1471 41.1471 0.0000
+ 128.750000 40.2331 41.2331 0.0001 40.2331 41.2331 0.0001
+ 129.000000 40.0902 41.0902 0.0001 40.0902 41.0902 0.0001
+ 129.250000 39.6322 40.6322 0.0000 39.6322 40.6322 0.0000
+ 129.500000 41.0105 42.0105 0.0000 41.0105 42.0105 0.0000
+ 129.750000 40.2607 41.2607 0.0001 40.2607 41.2607 0.0001
+ 130.000000 41.9895 42.9895 0.0001 41.9895 42.9895 0.0001
+ 130.250000 40.9519 41.9519 0.0001 40.9519 41.9519 0.0001
+ 130.500000 40.8069 41.8069 0.0001 40.8069 41.8069 0.0001
+ 130.750000 39.7650 40.7650 0.0001 39.7650 40.7650 0.0001
+ 131.000000 40.2980 41.2980 0.0001 40.2980 41.2980 0.0001
+ 131.250000 41.9747 42.9747 0.0001 41.9747 42.9747 0.0001
+ 131.500000 40.3756 41.3756 0.0000 40.3756 41.3756 0.0000
+ 131.750000 41.2743 42.2743 0.0001 41.2743 42.2743 0.0001
+ 132.000000 40.8975 41.8975 0.0001 40.8975 41.8975 0.0001
+ 132.250000 40.9555 41.9555 0.0001 40.9555 41.9555 0.0001
+ 132.500000 40.6201 41.6201 0.0000 40.6201 41.6201 0.0000
+ 132.750000 41.5831 42.5831 0.0001 41.5831 42.5831 0.0001
+ 133.000000 41.1452 42.1452 0.0000 41.1452 42.1452 0.0000
+ 133.250000 41.9675 42.9675 0.0001 41.9675 42.9675 0.0001
+ 133.500000 41.8360 42.8360 0.0001 41.8360 42.8360 0.0001
+ 133.750000 41.9216 42.9216 0.0000 41.9216 42.9216 0.0000
+ 134.000000 41.8315 42.8315 0.0001 41.8315 42.8315 0.0001
+ 134.250000 41.3247 42.3247 0.0001 41.3247 42.3247 0.0001
+ 134.500000 41.9998 42.9998 0.0001 41.9998 42.9998 0.0001
+ 134.750000 41.0553 42.0553 0.0001 41.0553 42.0553 0.0001
+ 135.000000 41.9978 42.9978 0.0001 41.9978 42.9978 0.0001
+ 135.250000 41.9695 42.9695 0.0000 41.9695 42.9695 0.0000
+ 135.500000 41.9529 42.9529 0.0001 41.9529 42.9529 0.0001
+ 135.750000 41.8093 42.8093 0.0000 41.8093 42.8093 0.0000
+ 136.000000 41.9968 42.9968 0.0001 41.9968 42.9968 0.0001
+ 136.250000 41.9985 42.9985 0.0001 41.9985 42.9985 0.0001
diff --git a/regtest/mapping/rt40-mpi/config b/regtest/mapping/rt40-mpi/config
new file mode 100644
index 000000000..ceabeedd8
--- /dev/null
+++ b/regtest/mapping/rt40-mpi/config
@@ -0,0 +1,4 @@
+mpiprocs=2
+type=driver
+arg="--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f"
+extra_files="../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/allv.pdb "
diff --git a/regtest/mapping/rt40-mpi/deriv.reference b/regtest/mapping/rt40-mpi/deriv.reference
new file mode 100644
index 000000000..9e3e75d6c
--- /dev/null
+++ b/regtest/mapping/rt40-mpi/deriv.reference
@@ -0,0 +1,26209 @@
+#! FIELDS time parameter p2.X p2.Y p2.zzz p3.X p3.Y p3.zzz
+ 0.000000 0 2.9260 2.9260 0.0007 2.9260 2.9260 0.0007
+ 0.000000 1 -3.2521 -3.2521 -0.0011 -3.2521 -3.2521 -0.0011
+ 0.000000 2 4.2465 4.2465 -0.0003 4.2465 4.2465 -0.0003
+ 0.000000 3 3.4250 3.4250 0.0008 3.4250 3.4250 0.0008
+ 0.000000 4 -2.6709 -2.6709 0.0001 -2.6709 -2.6709 0.0001
+ 0.000000 5 1.3294 1.3294 0.0003 1.3294 1.3294 0.0003
+ 0.000000 6 3.5178 3.5178 0.0010 3.5178 3.5178 0.0010
+ 0.000000 7 -5.9890 -5.9890 -0.0002 -5.9890 -5.9890 -0.0002
+ 0.000000 8 -1.6193 -1.6193 0.0012 -1.6193 -1.6193 0.0012
+ 0.000000 9 1.9162 1.9162 -0.0000 1.9162 1.9162 -0.0000
+ 0.000000 10 0.4700 0.4700 0.0014 0.4700 0.4700 0.0014
+ 0.000000 11 2.8296 2.8296 -0.0002 2.8296 2.8296 -0.0002
+ 0.000000 12 0.9876 0.9876 -0.0005 0.9876 0.9876 -0.0005
+ 0.000000 13 2.3938 2.3938 -0.0005 2.3938 2.3938 -0.0005
+ 0.000000 14 4.1689 4.1689 -0.0017 4.1689 4.1689 -0.0017
+ 0.000000 15 0.1735 0.1735 -0.0010 0.1735 0.1735 -0.0010
+ 0.000000 16 1.0801 1.0801 0.0007 1.0801 1.0801 0.0007
+ 0.000000 17 -1.5961 -1.5961 -0.0006 -1.5961 -1.5961 -0.0006
+ 0.000000 18 -1.5873 -1.5873 -0.0038 -1.5873 -1.5873 -0.0038
+ 0.000000 19 -0.4412 -0.4412 0.0001 -0.4412 -0.4412 0.0001
+ 0.000000 20 -6.2162 -6.2162 -0.0018 -6.2162 -6.2162 -0.0018
+ 0.000000 21 -3.0388 -3.0388 0.0017 -3.0388 -3.0388 0.0017
+ 0.000000 22 6.4733 6.4733 -0.0005 6.4733 6.4733 -0.0005
+ 0.000000 23 -1.0837 -1.0837 -0.0001 -1.0837 -1.0837 -0.0001
+ 0.000000 24 2.5625 2.5625 -0.0002 2.5625 2.5625 -0.0002
+ 0.000000 25 -2.8625 -2.8625 0.0002 -2.8625 -2.8625 0.0002
+ 0.000000 26 -1.7195 -1.7195 0.0007 -1.7195 -1.7195 0.0007
+ 0.000000 27 11.9693 11.9693 -0.0001 11.9693 11.9693 -0.0001
+ 0.000000 28 -13.6867 -13.6867 -0.0006 -13.6867 -13.6867 -0.0006
+ 0.000000 29 -4.4357 -4.4357 -0.0002 -4.4357 -4.4357 -0.0002
+ 0.000000 30 -5.0027 -5.0027 0.0000 -5.0027 -5.0027 0.0000
+ 0.000000 31 4.3408 4.3408 0.0002 4.3408 4.3408 0.0002
+ 0.000000 32 1.2431 1.2431 0.0011 1.2431 1.2431 0.0011
+ 0.000000 33 -12.2496 -12.2496 0.0011 -12.2496 -12.2496 0.0011
+ 0.000000 34 12.4692 12.4692 -0.0004 12.4692 12.4692 -0.0004
+ 0.000000 35 1.7572 1.7572 0.0017 1.7572 1.7572 0.0017
+ 0.000000 36 -5.5996 -5.5996 0.0004 -5.5996 -5.5996 0.0004
+ 0.000000 37 1.6755 1.6755 0.0006 1.6755 1.6755 0.0006
+ 0.000000 38 1.0960 1.0960 -0.0001 1.0960 1.0960 -0.0001
+ 0.000000 39 3.1240 3.1240 0.0002 3.1240 3.1240 0.0002
+ 0.000000 40 -1.0554 -1.0554 -0.0003 -1.0554 -1.0554 -0.0003
+ 0.000000 41 2.8720 2.8720 -0.0006 2.8720 2.8720 -0.0006
+ 0.000000 42 -1.0554 -1.0554 -0.0003 -1.0554 -1.0554 -0.0003
+ 0.000000 43 1.0982 1.0982 -0.0000 1.0982 1.0982 -0.0000
+ 0.000000 44 -0.7439 -0.7439 -0.0000 -0.7439 -0.7439 -0.0000
+ 0.000000 45 2.8720 2.8720 -0.0006 2.8720 2.8720 -0.0006
+ 0.000000 46 -0.7439 -0.7439 -0.0000 -0.7439 -0.7439 -0.0000
+ 0.000000 47 -1.7804 -1.7804 -0.0010 -1.7804 -1.7804 -0.0010
+ 0.250000 0 0.1220 0.1220 -0.0006 0.1220 0.1220 -0.0006
+ 0.250000 1 -0.2449 -0.2449 0.0002 -0.2449 -0.2449 0.0002
+ 0.250000 2 0.2406 0.2406 -0.0013 0.2406 0.2406 -0.0013
+ 0.250000 3 0.2478 0.2478 0.0001 0.2478 0.2478 0.0001
+ 0.250000 4 -0.1345 -0.1345 0.0009 -0.1345 -0.1345 0.0009
+ 0.250000 5 0.1123 0.1123 -0.0004 0.1123 0.1123 -0.0004
+ 0.250000 6 0.2346 0.2346 -0.0003 0.2346 0.2346 -0.0003
+ 0.250000 7 -0.2748 -0.2748 0.0017 -0.2748 -0.2748 0.0017
+ 0.250000 8 -0.1120 -0.1120 0.0006 -0.1120 -0.1120 0.0006
+ 0.250000 9 0.0954 0.0954 0.0005 0.0954 0.0954 0.0005
+ 0.250000 10 0.0484 0.0484 -0.0005 0.0484 0.0484 -0.0005
+ 0.250000 11 0.2160 0.2160 0.0003 0.2160 0.2160 0.0003
+ 0.250000 12 0.0850 0.0850 0.0001 0.0850 0.0850 0.0001
+ 0.250000 13 0.1117 0.1117 -0.0012 0.1117 0.1117 -0.0012
+ 0.250000 14 0.1833 0.1833 -0.0007 0.1833 0.1833 -0.0007
+ 0.250000 15 0.0518 0.0518 0.0007 0.0518 0.0518 0.0007
+ 0.250000 16 0.1045 0.1045 -0.0004 0.1045 0.1045 -0.0004
+ 0.250000 17 -0.0652 -0.0652 0.0006 -0.0652 -0.0652 0.0006
+ 0.250000 18 -0.0969 -0.0969 0.0014 -0.0969 -0.0969 0.0014
+ 0.250000 19 -0.0150 -0.0150 -0.0003 -0.0150 -0.0150 -0.0003
+ 0.250000 20 -0.4000 -0.4000 0.0004 -0.4000 -0.4000 0.0004
+ 0.250000 21 -0.1463 -0.1463 -0.0017 -0.1463 -0.1463 -0.0017
+ 0.250000 22 0.3400 0.3400 0.0018 0.3400 0.3400 0.0018
+ 0.250000 23 -0.0512 -0.0512 0.0005 -0.0512 -0.0512 0.0005
+ 0.250000 24 0.1337 0.1337 0.0001 0.1337 0.1337 0.0001
+ 0.250000 25 -0.1656 -0.1656 -0.0008 -0.1656 -0.1656 -0.0008
+ 0.250000 26 -0.1031 -0.1031 -0.0005 -0.1031 -0.1031 -0.0005
+ 0.250000 27 0.6739 0.6739 -0.0019 0.6739 0.6739 -0.0019
+ 0.250000 28 -0.7530 -0.7530 0.0005 -0.7530 -0.7530 0.0005
+ 0.250000 29 -0.2913 -0.2913 0.0003 -0.2913 -0.2913 0.0003
+ 0.250000 30 -0.3053 -0.3053 0.0005 -0.3053 -0.3053 0.0005
+ 0.250000 31 0.2301 0.2301 -0.0007 0.2301 0.2301 -0.0007
+ 0.250000 32 0.1037 0.1037 -0.0005 0.1037 0.1037 -0.0005
+ 0.250000 33 -0.7339 -0.7339 0.0011 -0.7339 -0.7339 0.0011
+ 0.250000 34 0.6969 0.6969 -0.0005 0.6969 0.6969 -0.0005
+ 0.250000 35 0.1284 0.1284 0.0006 0.1284 0.1284 0.0006
+ 0.250000 36 -0.3617 -0.3617 -0.0000 -0.3617 -0.3617 -0.0000
+ 0.250000 37 0.0562 0.0562 -0.0006 0.0562 0.0562 -0.0006
+ 0.250000 38 0.0386 0.0386 0.0000 0.0386 0.0386 0.0000
+ 0.250000 39 0.2199 0.2199 -0.0001 0.2199 0.2199 -0.0001
+ 0.250000 40 -0.0793 -0.0793 0.0005 -0.0793 -0.0793 0.0005
+ 0.250000 41 0.1795 0.1795 -0.0005 0.1795 0.1795 -0.0005
+ 0.250000 42 -0.0793 -0.0793 0.0005 -0.0793 -0.0793 0.0005
+ 0.250000 43 0.0998 0.0998 0.0002 0.0998 0.0998 0.0002
+ 0.250000 44 -0.0318 -0.0318 0.0002 -0.0318 -0.0318 0.0002
+ 0.250000 45 0.1795 0.1795 -0.0005 0.1795 0.1795 -0.0005
+ 0.250000 46 -0.0318 -0.0318 0.0002 -0.0318 -0.0318 0.0002
+ 0.250000 47 -0.0961 -0.0961 0.0002 -0.0961 -0.0961 0.0002
+ 0.500000 0 0.7404 0.7404 -0.0003 0.7404 0.7404 -0.0003
+ 0.500000 1 -1.5512 -1.5512 -0.0017 -1.5512 -1.5512 -0.0017
+ 0.500000 2 1.3993 1.3993 0.0003 1.3993 1.3993 0.0003
+ 0.500000 3 1.5162 1.5162 0.0000 1.5162 1.5162 0.0000
+ 0.500000 4 -0.8589 -0.8589 -0.0000 -0.8589 -0.8589 -0.0000
+ 0.500000 5 0.6400 0.6400 0.0000 0.6400 0.6400 0.0000
+ 0.500000 6 1.4109 1.4109 0.0003 1.4109 1.4109 0.0003
+ 0.500000 7 -1.6711 -1.6711 0.0012 -1.6711 -1.6711 0.0012
+ 0.500000 8 -0.7160 -0.7160 0.0001 -0.7160 -0.7160 0.0001
+ 0.500000 9 0.6115 0.6115 0.0002 0.6115 0.6115 0.0002
+ 0.500000 10 0.2415 0.2415 0.0009 0.2415 0.2415 0.0009
+ 0.500000 11 1.2987 1.2987 -0.0004 1.2987 1.2987 -0.0004
+ 0.500000 12 0.5441 0.5441 -0.0005 0.5441 0.5441 -0.0005
+ 0.500000 13 0.6108 0.6108 0.0004 0.6108 0.6108 0.0004
+ 0.500000 14 1.0846 1.0846 -0.0006 1.0846 1.0846 -0.0006
+ 0.500000 15 0.3344 0.3344 -0.0003 0.3344 0.3344 -0.0003
+ 0.500000 16 0.6196 0.6196 0.0005 0.6196 0.6196 0.0005
+ 0.500000 17 -0.3871 -0.3871 0.0002 -0.3871 -0.3871 0.0002
+ 0.500000 18 -0.5966 -0.5966 0.0001 -0.5966 -0.5966 0.0001
+ 0.500000 19 -0.0663 -0.0663 0.0007 -0.0663 -0.0663 0.0007
+ 0.500000 20 -2.4036 -2.4036 0.0009 -2.4036 -2.4036 0.0009
+ 0.500000 21 -0.8456 -0.8456 0.0003 -0.8456 -0.8456 0.0003
+ 0.500000 22 2.0356 2.0356 -0.0015 2.0356 2.0356 -0.0015
+ 0.500000 23 -0.2672 -0.2672 -0.0006 -0.2672 -0.2672 -0.0006
+ 0.500000 24 0.7961 0.7961 0.0003 0.7961 0.7961 0.0003
+ 0.500000 25 -0.9997 -0.9997 0.0005 -0.9997 -0.9997 0.0005
+ 0.500000 26 -0.6519 -0.6519 0.0001 -0.6519 -0.6519 0.0001
+ 0.500000 27 4.0468 4.0468 -0.0006 4.0468 4.0468 -0.0006
+ 0.500000 28 -4.6126 -4.6126 0.0003 -4.6126 -4.6126 0.0003
+ 0.500000 29 -1.9123 -1.9123 0.0006 -1.9123 -1.9123 0.0006
+ 0.500000 30 -1.8621 -1.8621 0.0002 -1.8621 -1.8621 0.0002
+ 0.500000 31 1.4644 1.4644 -0.0005 1.4644 1.4644 -0.0005
+ 0.500000 32 0.6954 0.6954 -0.0005 0.6954 0.6954 -0.0005
+ 0.500000 33 -4.4524 -4.4524 -0.0007 -4.4524 -4.4524 -0.0007
+ 0.500000 34 4.3440 4.3440 0.0005 4.3440 4.3440 0.0005
+ 0.500000 35 0.9324 0.9324 -0.0002 0.9324 0.9324 -0.0002
+ 0.500000 36 -2.2437 -2.2437 0.0009 -2.2437 -2.2437 0.0009
+ 0.500000 37 0.4438 0.4438 -0.0014 0.4438 0.4438 -0.0014
+ 0.500000 38 0.2876 0.2876 0.0001 0.2876 0.2876 0.0001
+ 0.500000 39 1.3016 1.3016 -0.0003 1.3016 1.3016 -0.0003
+ 0.500000 40 -0.4815 -0.4815 0.0000 -0.4815 -0.4815 0.0000
+ 0.500000 41 1.0455 1.0455 -0.0001 1.0455 1.0455 -0.0001
+ 0.500000 42 -0.4815 -0.4815 0.0000 -0.4815 -0.4815 0.0000
+ 0.500000 43 0.5906 0.5906 0.0002 0.5906 0.5906 0.0002
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+ 136.250000 11 0.0212 0.0212 0.0002 0.0212 0.0212 0.0002
+ 136.250000 12 0.0807 0.0807 0.0003 0.0807 0.0807 0.0003
+ 136.250000 13 -0.0669 -0.0669 -0.0002 -0.0669 -0.0669 -0.0002
+ 136.250000 14 0.1096 0.1096 0.0009 0.1096 0.1096 0.0009
+ 136.250000 15 -0.0132 -0.0132 -0.0004 -0.0132 -0.0132 -0.0004
+ 136.250000 16 0.0043 0.0043 -0.0003 0.0043 0.0043 -0.0003
+ 136.250000 17 -0.0209 -0.0209 0.0001 -0.0209 -0.0209 0.0001
+ 136.250000 18 -0.0023 -0.0023 -0.0003 -0.0023 -0.0023 -0.0003
+ 136.250000 19 -0.0056 -0.0056 -0.0004 -0.0056 -0.0056 -0.0004
+ 136.250000 20 -0.0168 -0.0168 0.0002 -0.0168 -0.0168 0.0002
+ 136.250000 21 -0.0115 -0.0115 -0.0002 -0.0115 -0.0115 -0.0002
+ 136.250000 22 -0.0029 -0.0029 -0.0003 -0.0029 -0.0029 -0.0003
+ 136.250000 23 -0.0179 -0.0179 -0.0005 -0.0179 -0.0179 -0.0005
+ 136.250000 24 0.0130 0.0130 -0.0003 0.0130 0.0130 -0.0003
+ 136.250000 25 0.0156 0.0156 0.0003 0.0156 0.0156 0.0003
+ 136.250000 26 -0.0380 -0.0380 0.0010 -0.0380 -0.0380 0.0010
+ 136.250000 27 0.0509 0.0509 0.0007 0.0509 0.0509 0.0007
+ 136.250000 28 0.1375 0.1375 0.0018 0.1375 0.1375 0.0018
+ 136.250000 29 -0.1025 -0.1025 -0.0003 -0.1025 -0.1025 -0.0003
+ 136.250000 30 -0.0135 -0.0135 -0.0002 -0.0135 -0.0135 -0.0002
+ 136.250000 31 -0.0776 -0.0776 -0.0018 -0.0776 -0.0776 -0.0018
+ 136.250000 32 0.0296 0.0296 0.0010 0.0296 0.0296 0.0010
+ 136.250000 33 -0.0408 -0.0408 -0.0006 -0.0408 -0.0408 -0.0006
+ 136.250000 34 -0.1652 -0.1652 -0.0017 -0.1652 -0.1652 -0.0017
+ 136.250000 35 0.0688 0.0688 -0.0006 0.0688 0.0688 -0.0006
+ 136.250000 36 -0.0221 -0.0221 0.0010 -0.0221 -0.0221 0.0010
+ 136.250000 37 -0.0621 -0.0621 0.0003 -0.0621 -0.0621 0.0003
+ 136.250000 38 0.0326 0.0326 -0.0008 0.0326 0.0326 -0.0008
+ 136.250000 39 -0.0028 -0.0028 -0.0002 -0.0028 -0.0028 -0.0002
+ 136.250000 40 0.0295 0.0295 0.0002 0.0295 0.0295 0.0002
+ 136.250000 41 0.0242 0.0242 -0.0002 0.0242 0.0242 -0.0002
+ 136.250000 42 0.0295 0.0295 0.0002 0.0295 0.0295 0.0002
+ 136.250000 43 0.0246 0.0246 0.0005 0.0246 0.0246 0.0005
+ 136.250000 44 0.0168 0.0168 0.0001 0.0168 0.0168 0.0001
+ 136.250000 45 0.0242 0.0242 -0.0002 0.0242 0.0242 -0.0002
+ 136.250000 46 0.0168 0.0168 0.0001 0.0168 0.0168 0.0001
+ 136.250000 47 -0.0136 -0.0136 0.0002 -0.0136 -0.0136 0.0002
diff --git a/regtest/mapping/rt40-mpi/plumed.dat b/regtest/mapping/rt40-mpi/plumed.dat
new file mode 100644
index 000000000..2042a2cb2
--- /dev/null
+++ b/regtest/mapping/rt40-mpi/plumed.dat
@@ -0,0 +1,5 @@
+p2: PROPERTYMAP_GT REFERENCE=allv.pdb PROPERTY=X,Y LAMBDA=69087
+p3: PROPERTYMAP REFERENCE=allv.pdb PROPERTY=X,Y LAMBDA=69087 NEIGH_SIZE=8 NEIGH_STRIDE=5
+PRINT ARG=p2.X,p2.Y,p2.zzz,p3.X,p3.Y,p3.zzz STRIDE=1 FILE=colvar FMT=%8.4f
+DUMPDERIVATIVES ARG=p2.X,p2.Y,p2.zzz,p3.X,p3.Y,p3.zzz STRIDE=1 FILE=deriv FMT=%8.4f
+
diff --git a/regtest/mapping/rt40/Makefile b/regtest/mapping/rt40/Makefile
new file mode 100644
index 000000000..3703b27ce
--- /dev/null
+++ b/regtest/mapping/rt40/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/mapping/rt40/colvar.reference b/regtest/mapping/rt40/colvar.reference
new file mode 100644
index 000000000..ef7346254
--- /dev/null
+++ b/regtest/mapping/rt40/colvar.reference
@@ -0,0 +1,547 @@
+#! FIELDS time p2.X p2.Y p2.zzz p3.X p3.Y p3.zzz
+ 0.000000 1.9434 2.9434 0.0001 1.9434 2.9434 0.0001
+ 0.250000 1.0090 2.0090 0.0001 1.0090 2.0090 0.0001
+ 0.500000 1.0579 2.0579 0.0001 1.0579 2.0579 0.0001
+ 0.750000 1.0331 2.0331 0.0000 1.0331 2.0331 0.0000
+ 1.000000 1.3768 2.3768 0.0001 1.3768 2.3768 0.0001
+ 1.250000 1.4149 2.4149 0.0000 1.4149 2.4149 0.0000
+ 1.500000 1.0652 2.0652 0.0001 1.0652 2.0652 0.0001
+ 1.750000 1.0157 2.0157 0.0000 1.0157 2.0157 0.0000
+ 2.000000 1.1453 2.1453 0.0001 1.1453 2.1453 0.0001
+ 2.250000 1.3270 2.3270 0.0000 1.3270 2.3270 0.0000
+ 2.500000 1.0513 2.0513 0.0000 1.0513 2.0513 0.0000
+ 2.750000 1.3269 2.3269 0.0000 1.3269 2.3269 0.0000
+ 3.000000 1.0317 2.0317 0.0001 1.0317 2.0317 0.0001
+ 3.250000 3.1167 4.1167 0.0001 3.1167 4.1167 0.0001
+ 3.500000 1.2525 2.2525 0.0001 1.2525 2.2525 0.0001
+ 3.750000 1.2615 2.2615 0.0001 1.2615 2.2615 0.0001
+ 4.000000 1.4116 2.4116 0.0001 1.4116 2.4116 0.0001
+ 4.250000 2.2825 3.2825 0.0001 2.2825 3.2825 0.0001
+ 4.500000 2.0832 3.0832 0.0000 2.0832 3.0832 0.0000
+ 4.750000 1.5973 2.5973 0.0001 1.5973 2.5973 0.0001
+ 5.000000 1.3261 2.3261 0.0001 1.3261 2.3261 0.0001
+ 5.250000 2.4515 3.4515 0.0001 2.4515 3.4515 0.0001
+ 5.500000 2.5412 3.5412 0.0001 2.5412 3.5412 0.0001
+ 5.750000 1.8538 2.8538 0.0000 1.8538 2.8538 0.0000
+ 6.000000 1.3933 2.3933 0.0001 1.3933 2.3933 0.0001
+ 6.250000 1.7948 2.7948 0.0000 1.7948 2.7948 0.0000
+ 6.500000 3.8916 4.8916 0.0001 3.8916 4.8916 0.0001
+ 6.750000 2.4106 3.4106 0.0001 2.4106 3.4106 0.0001
+ 7.000000 2.9130 3.9130 0.0000 2.9130 3.9130 0.0000
+ 7.250000 2.7856 3.7856 0.0000 2.7856 3.7856 0.0000
+ 7.500000 3.0248 4.0248 0.0001 3.0248 4.0248 0.0001
+ 7.750000 3.0256 4.0256 0.0001 3.0256 4.0256 0.0001
+ 8.000000 2.8465 3.8465 0.0001 2.8465 3.8465 0.0001
+ 8.250000 1.7385 2.7385 0.0001 1.7385 2.7385 0.0001
+ 8.500000 3.2267 4.2267 0.0001 3.2267 4.2267 0.0001
+ 8.750000 3.4119 4.4119 0.0000 3.4119 4.4119 0.0000
+ 9.000000 2.6281 3.6281 0.0000 2.6281 3.6281 0.0000
+ 9.250000 2.4505 3.4505 0.0001 2.4505 3.4505 0.0001
+ 9.500000 2.9935 3.9935 0.0001 2.9935 3.9935 0.0001
+ 9.750000 4.2826 5.2826 0.0001 4.2826 5.2826 0.0001
+ 10.000000 3.1900 4.1900 0.0001 3.1900 4.1900 0.0001
+ 10.250000 3.5456 4.5456 0.0000 3.5456 4.5456 0.0000
+ 10.500000 3.5451 4.5451 0.0000 3.5451 4.5451 0.0000
+ 10.750000 4.1587 5.1587 0.0001 4.1587 5.1587 0.0001
+ 11.000000 3.9178 4.9178 0.0000 3.9178 4.9178 0.0000
+ 11.250000 3.8826 4.8826 0.0001 3.8826 4.8826 0.0001
+ 11.500000 3.2615 4.2615 0.0001 3.2615 4.2615 0.0001
+ 11.750000 4.2869 5.2869 0.0001 4.2869 5.2869 0.0001
+ 12.000000 4.5757 5.5757 0.0000 4.5757 5.5757 0.0000
+ 12.250000 3.2142 4.2142 0.0000 3.2142 4.2142 0.0000
+ 12.500000 3.9086 4.9086 0.0001 3.9086 4.9086 0.0001
+ 12.750000 3.7618 4.7618 0.0001 3.7618 4.7618 0.0001
+ 13.000000 4.8157 5.8157 0.0001 4.8157 5.8157 0.0001
+ 13.250000 3.9568 4.9568 0.0001 3.9568 4.9568 0.0001
+ 13.500000 4.8524 5.8524 0.0000 4.8524 5.8524 0.0000
+ 13.750000 4.4105 5.4105 0.0000 4.4105 5.4105 0.0000
+ 14.000000 4.9450 5.9450 0.0001 4.9450 5.9450 0.0001
+ 14.250000 4.7719 5.7719 0.0001 4.7719 5.7719 0.0001
+ 14.500000 4.5365 5.5365 0.0001 4.5365 5.5365 0.0001
+ 14.750000 4.0972 5.0972 0.0001 4.0972 5.0972 0.0001
+ 15.000000 5.5554 6.5554 0.0001 5.5554 6.5554 0.0001
+ 15.250000 5.1352 6.1352 0.0001 5.1352 6.1352 0.0001
+ 15.500000 4.2067 5.2067 0.0000 4.2067 5.2067 0.0000
+ 15.750000 4.5249 5.5249 0.0001 4.5249 5.5249 0.0001
+ 16.000000 4.7725 5.7725 0.0001 4.7725 5.7725 0.0001
+ 16.250000 5.9837 6.9837 0.0001 5.9837 6.9837 0.0001
+ 16.500000 4.7753 5.7753 0.0000 4.7753 5.7753 0.0000
+ 16.750000 6.0804 7.0804 0.0001 6.0804 7.0804 0.0001
+ 17.000000 5.7243 6.7243 0.0000 5.7243 6.7243 0.0000
+ 17.250000 6.0755 7.0755 0.0001 6.0755 7.0755 0.0001
+ 17.500000 5.7907 6.7907 0.0000 5.7907 6.7907 0.0000
+ 17.750000 5.5556 6.5556 0.0001 5.5556 6.5556 0.0001
+ 18.000000 5.4734 6.4734 0.0001 5.4734 6.4734 0.0001
+ 18.250000 6.8349 7.8349 0.0001 6.8349 7.8349 0.0001
+ 18.500000 6.1115 7.1115 0.0001 6.1115 7.1115 0.0001
+ 18.750000 5.4763 6.4763 0.0001 5.4763 6.4763 0.0001
+ 19.000000 6.0577 7.0577 0.0000 6.0577 7.0577 0.0000
+ 19.250000 5.8285 6.8285 0.0001 5.8285 6.8285 0.0001
+ 19.500000 5.8165 6.8165 0.0001 5.8165 6.8165 0.0001
+ 19.750000 5.4695 6.4695 0.0000 5.4695 6.4695 0.0000
+ 20.000000 6.8811 7.8811 0.0000 6.8811 7.8811 0.0000
+ 20.250000 7.1282 8.1282 0.0000 7.1282 8.1282 0.0000
+ 20.500000 7.0992 8.0992 0.0001 7.0992 8.0992 0.0001
+ 20.750000 6.0105 7.0105 0.0001 6.0105 7.0105 0.0001
+ 21.000000 6.8671 7.8671 0.0000 6.8671 7.8671 0.0000
+ 21.250000 6.2864 7.2864 0.0001 6.2864 7.2864 0.0001
+ 21.500000 7.2471 8.2471 0.0000 7.2471 8.2471 0.0000
+ 21.750000 7.2481 8.2481 0.0000 7.2481 8.2481 0.0000
+ 22.000000 5.9782 6.9782 0.0001 5.9782 6.9782 0.0001
+ 22.250000 6.8523 7.8523 0.0001 6.8523 7.8523 0.0001
+ 22.500000 6.8326 7.8326 0.0001 6.8326 7.8326 0.0001
+ 22.750000 6.5175 7.5175 0.0000 6.5175 7.5175 0.0000
+ 23.000000 6.4000 7.4000 0.0000 6.4000 7.4000 0.0000
+ 23.250000 8.0028 9.0028 0.0000 8.0028 9.0028 0.0000
+ 23.500000 8.1695 9.1695 0.0000 8.1695 9.1695 0.0000
+ 23.750000 7.9851 8.9851 0.0001 7.9851 8.9851 0.0001
+ 24.000000 6.8908 7.8908 0.0001 6.8908 7.8908 0.0001
+ 24.250000 7.4686 8.4686 0.0001 7.4686 8.4686 0.0001
+ 24.500000 7.0070 8.0070 0.0001 7.0070 8.0070 0.0001
+ 24.750000 8.5092 9.5092 0.0001 8.5092 9.5092 0.0001
+ 25.000000 8.1518 9.1518 0.0000 8.1518 9.1518 0.0000
+ 25.250000 7.3926 8.3926 0.0001 7.3926 8.3926 0.0001
+ 25.500000 7.9078 8.9078 0.0001 7.9078 8.9078 0.0001
+ 25.750000 7.3901 8.3901 0.0001 7.3901 8.3901 0.0001
+ 26.000000 7.5108 8.5108 0.0000 7.5108 8.5108 0.0000
+ 26.250000 7.3993 8.3993 0.0000 7.3993 8.3993 0.0000
+ 26.500000 9.0054 10.0054 0.0000 9.0054 10.0054 0.0000
+ 26.750000 9.0212 10.0212 0.0001 9.0212 10.0212 0.0001
+ 27.000000 9.2067 10.2067 0.0000 9.2067 10.2067 0.0000
+ 27.250000 7.3974 8.3974 0.0001 7.3974 8.3974 0.0001
+ 27.500000 8.4983 9.4983 0.0000 8.4983 9.4983 0.0000
+ 27.750000 8.4074 9.4074 0.0001 8.4074 9.4074 0.0001
+ 28.000000 9.4812 10.4812 0.0000 9.4812 10.4812 0.0000
+ 28.250000 8.9480 9.9480 0.0000 8.9480 9.9480 0.0000
+ 28.500000 8.8156 9.8156 0.0001 8.8156 9.8156 0.0001
+ 28.750000 9.3383 10.3383 0.0001 9.3383 10.3383 0.0001
+ 29.000000 8.6766 9.6766 0.0001 8.6766 9.6766 0.0001
+ 29.250000 8.8167 9.8167 0.0001 8.8167 9.8167 0.0001
+ 29.500000 8.8586 9.8586 0.0000 8.8586 9.8586 0.0000
+ 29.750000 9.7681 10.7681 0.0000 9.7681 10.7681 0.0000
+ 30.000000 10.1206 11.1206 0.0000 10.1206 11.1206 0.0000
+ 30.250000 10.2048 11.2048 0.0000 10.2048 11.2048 0.0000
+ 30.500000 8.8600 9.8600 0.0000 8.8600 9.8600 0.0000
+ 30.750000 9.2746 10.2746 0.0000 9.2746 10.2746 0.0000
+ 31.000000 9.5056 10.5056 0.0001 9.5056 10.5056 0.0001
+ 31.250000 10.3959 11.3959 0.0000 10.3959 11.3959 0.0000
+ 31.500000 10.0084 11.0084 0.0001 10.0084 11.0084 0.0001
+ 31.750000 9.8521 10.8521 0.0000 9.8521 10.8521 0.0000
+ 32.000000 10.3120 11.3120 0.0001 10.3120 11.3120 0.0001
+ 32.250000 9.5696 10.5696 0.0001 9.5696 10.5696 0.0001
+ 32.500000 10.2229 11.2229 0.0001 10.2229 11.2229 0.0001
+ 32.750000 9.2246 10.2246 0.0000 9.2246 10.2246 0.0000
+ 33.000000 11.0408 12.0408 0.0000 11.0408 12.0408 0.0000
+ 33.250000 10.9355 11.9355 0.0001 10.9355 11.9355 0.0001
+ 33.500000 11.0212 12.0212 0.0001 11.0212 12.0212 0.0001
+ 33.750000 9.9950 10.9950 0.0000 9.9950 10.9950 0.0000
+ 34.000000 10.8371 11.8371 0.0000 10.8371 11.8371 0.0000
+ 34.250000 10.7630 11.7630 0.0000 10.7630 11.7630 0.0000
+ 34.500000 11.3749 12.3749 0.0000 11.3749 12.3749 0.0000
+ 34.750000 10.8268 11.8268 0.0000 10.8268 11.8268 0.0000
+ 35.000000 10.9254 11.9254 0.0001 10.9254 11.9254 0.0001
+ 35.250000 11.4695 12.4695 0.0001 11.4695 12.4695 0.0001
+ 35.500000 10.3754 11.3754 0.0001 10.3754 11.3754 0.0001
+ 35.750000 11.2141 12.2141 0.0001 11.2141 12.2141 0.0001
+ 36.000000 10.9006 11.9006 0.0001 10.9006 11.9006 0.0001
+ 36.250000 12.3187 13.3187 0.0000 12.3187 13.3187 0.0000
+ 36.500000 12.0581 13.0581 0.0001 12.0581 13.0581 0.0001
+ 36.750000 12.1095 13.1095 0.0001 12.1095 13.1095 0.0001
+ 37.000000 10.9742 11.9742 0.0000 10.9742 11.9742 0.0000
+ 37.250000 11.5190 12.5190 0.0000 11.5190 12.5190 0.0000
+ 37.500000 11.6730 12.6730 0.0001 11.6730 12.6730 0.0001
+ 37.750000 12.7361 13.7361 0.0001 12.7361 13.7361 0.0001
+ 38.000000 12.1409 13.1409 0.0001 12.1409 13.1409 0.0001
+ 38.250000 12.3599 13.3599 0.0000 12.3599 13.3599 0.0000
+ 38.500000 12.3989 13.3989 0.0001 12.3989 13.3989 0.0001
+ 38.750000 11.1104 12.1104 0.0001 11.1104 12.1104 0.0001
+ 39.000000 11.8881 12.8881 0.0001 11.8881 12.8881 0.0001
+ 39.250000 11.8041 12.8041 0.0000 11.8041 12.8041 0.0000
+ 39.500000 13.5494 14.5494 0.0000 13.5494 14.5494 0.0000
+ 39.750000 13.2306 14.2306 0.0001 13.2306 14.2306 0.0001
+ 40.000000 13.4767 14.4767 0.0001 13.4767 14.4767 0.0001
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+ 40.750000 13.0408 14.0408 0.0001 13.0408 14.0408 0.0001
+ 41.000000 13.6144 14.6144 0.0001 13.6144 14.6144 0.0001
+ 41.250000 12.9117 13.9117 0.0001 12.9117 13.9117 0.0001
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+ 45.750000 13.4843 14.4843 0.0001 13.4843 14.4843 0.0001
+ 46.000000 15.4321 16.4321 0.0000 15.4321 16.4321 0.0000
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+ 50.500000 16.0528 17.0528 0.0001 16.0528 17.0528 0.0001
+ 50.750000 16.4196 17.4196 0.0001 16.4196 17.4196 0.0001
+ 51.000000 16.8259 17.8259 0.0001 16.8259 17.8259 0.0001
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+ 51.750000 15.2996 16.2996 0.0001 15.2996 16.2996 0.0001
+ 52.000000 16.0925 17.0925 0.0001 16.0925 17.0925 0.0001
+ 52.250000 16.4335 17.4335 0.0001 16.4335 17.4335 0.0001
+ 52.500000 17.1829 18.1829 0.0000 17.1829 18.1829 0.0000
+ 52.750000 17.5384 18.5384 0.0001 17.5384 18.5384 0.0001
+ 53.000000 17.2631 18.2631 0.0001 17.2631 18.2631 0.0001
+ 53.250000 16.2614 17.2614 0.0001 16.2614 17.2614 0.0001
+ 53.500000 17.0032 18.0032 0.0000 17.0032 18.0032 0.0000
+ 53.750000 17.5027 18.5027 0.0001 17.5027 18.5027 0.0001
+ 54.000000 17.0522 18.0522 0.0001 17.0522 18.0522 0.0001
+ 54.250000 17.3532 18.3532 0.0001 17.3532 18.3532 0.0001
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+ 54.750000 16.9281 17.9281 0.0001 16.9281 17.9281 0.0001
+ 55.000000 15.7926 16.7926 0.0001 15.7926 16.7926 0.0001
+ 55.250000 17.2110 18.2110 0.0000 17.2110 18.2110 0.0000
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+ 126.750000 41.4831 42.4831 0.0001 41.4831 42.4831 0.0001
+ 127.000000 39.5779 40.5779 0.0001 39.5779 40.5779 0.0001
+ 127.250000 39.9957 40.9957 0.0000 39.9957 40.9957 0.0000
+ 127.500000 39.1887 40.1887 0.0001 39.1887 40.1887 0.0001
+ 127.750000 39.7603 40.7603 0.0000 39.7603 40.7603 0.0000
+ 128.000000 40.9212 41.9212 0.0001 40.9212 41.9212 0.0001
+ 128.250000 39.6202 40.6202 0.0000 39.6202 40.6202 0.0000
+ 128.500000 40.1471 41.1471 0.0000 40.1471 41.1471 0.0000
+ 128.750000 40.2331 41.2331 0.0001 40.2331 41.2331 0.0001
+ 129.000000 40.0902 41.0902 0.0001 40.0902 41.0902 0.0001
+ 129.250000 39.6322 40.6322 0.0000 39.6322 40.6322 0.0000
+ 129.500000 41.0105 42.0105 0.0000 41.0105 42.0105 0.0000
+ 129.750000 40.2607 41.2607 0.0001 40.2607 41.2607 0.0001
+ 130.000000 41.9895 42.9895 0.0001 41.9895 42.9895 0.0001
+ 130.250000 40.9519 41.9519 0.0001 40.9519 41.9519 0.0001
+ 130.500000 40.8069 41.8069 0.0001 40.8069 41.8069 0.0001
+ 130.750000 39.7650 40.7650 0.0001 39.7650 40.7650 0.0001
+ 131.000000 40.2980 41.2980 0.0001 40.2980 41.2980 0.0001
+ 131.250000 41.9747 42.9747 0.0001 41.9747 42.9747 0.0001
+ 131.500000 40.3756 41.3756 0.0000 40.3756 41.3756 0.0000
+ 131.750000 41.2743 42.2743 0.0001 41.2743 42.2743 0.0001
+ 132.000000 40.8975 41.8975 0.0001 40.8975 41.8975 0.0001
+ 132.250000 40.9555 41.9555 0.0001 40.9555 41.9555 0.0001
+ 132.500000 40.6201 41.6201 0.0000 40.6201 41.6201 0.0000
+ 132.750000 41.5831 42.5831 0.0001 41.5831 42.5831 0.0001
+ 133.000000 41.1452 42.1452 0.0000 41.1452 42.1452 0.0000
+ 133.250000 41.9675 42.9675 0.0001 41.9675 42.9675 0.0001
+ 133.500000 41.8360 42.8360 0.0001 41.8360 42.8360 0.0001
+ 133.750000 41.9216 42.9216 0.0000 41.9216 42.9216 0.0000
+ 134.000000 41.8315 42.8315 0.0001 41.8315 42.8315 0.0001
+ 134.250000 41.3247 42.3247 0.0001 41.3247 42.3247 0.0001
+ 134.500000 41.9998 42.9998 0.0001 41.9998 42.9998 0.0001
+ 134.750000 41.0553 42.0553 0.0001 41.0553 42.0553 0.0001
+ 135.000000 41.9978 42.9978 0.0001 41.9978 42.9978 0.0001
+ 135.250000 41.9695 42.9695 0.0000 41.9695 42.9695 0.0000
+ 135.500000 41.9529 42.9529 0.0001 41.9529 42.9529 0.0001
+ 135.750000 41.8093 42.8093 0.0000 41.8093 42.8093 0.0000
+ 136.000000 41.9968 42.9968 0.0001 41.9968 42.9968 0.0001
+ 136.250000 41.9985 42.9985 0.0001 41.9985 42.9985 0.0001
diff --git a/regtest/mapping/rt40/config b/regtest/mapping/rt40/config
new file mode 100644
index 000000000..c482c845e
--- /dev/null
+++ b/regtest/mapping/rt40/config
@@ -0,0 +1,3 @@
+type=driver
+arg="--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f"
+extra_files="../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/allv.pdb "
diff --git a/regtest/mapping/rt40/deriv.reference b/regtest/mapping/rt40/deriv.reference
new file mode 100644
index 000000000..9e3e75d6c
--- /dev/null
+++ b/regtest/mapping/rt40/deriv.reference
@@ -0,0 +1,26209 @@
+#! FIELDS time parameter p2.X p2.Y p2.zzz p3.X p3.Y p3.zzz
+ 0.000000 0 2.9260 2.9260 0.0007 2.9260 2.9260 0.0007
+ 0.000000 1 -3.2521 -3.2521 -0.0011 -3.2521 -3.2521 -0.0011
+ 0.000000 2 4.2465 4.2465 -0.0003 4.2465 4.2465 -0.0003
+ 0.000000 3 3.4250 3.4250 0.0008 3.4250 3.4250 0.0008
+ 0.000000 4 -2.6709 -2.6709 0.0001 -2.6709 -2.6709 0.0001
+ 0.000000 5 1.3294 1.3294 0.0003 1.3294 1.3294 0.0003
+ 0.000000 6 3.5178 3.5178 0.0010 3.5178 3.5178 0.0010
+ 0.000000 7 -5.9890 -5.9890 -0.0002 -5.9890 -5.9890 -0.0002
+ 0.000000 8 -1.6193 -1.6193 0.0012 -1.6193 -1.6193 0.0012
+ 0.000000 9 1.9162 1.9162 -0.0000 1.9162 1.9162 -0.0000
+ 0.000000 10 0.4700 0.4700 0.0014 0.4700 0.4700 0.0014
+ 0.000000 11 2.8296 2.8296 -0.0002 2.8296 2.8296 -0.0002
+ 0.000000 12 0.9876 0.9876 -0.0005 0.9876 0.9876 -0.0005
+ 0.000000 13 2.3938 2.3938 -0.0005 2.3938 2.3938 -0.0005
+ 0.000000 14 4.1689 4.1689 -0.0017 4.1689 4.1689 -0.0017
+ 0.000000 15 0.1735 0.1735 -0.0010 0.1735 0.1735 -0.0010
+ 0.000000 16 1.0801 1.0801 0.0007 1.0801 1.0801 0.0007
+ 0.000000 17 -1.5961 -1.5961 -0.0006 -1.5961 -1.5961 -0.0006
+ 0.000000 18 -1.5873 -1.5873 -0.0038 -1.5873 -1.5873 -0.0038
+ 0.000000 19 -0.4412 -0.4412 0.0001 -0.4412 -0.4412 0.0001
+ 0.000000 20 -6.2162 -6.2162 -0.0018 -6.2162 -6.2162 -0.0018
+ 0.000000 21 -3.0388 -3.0388 0.0017 -3.0388 -3.0388 0.0017
+ 0.000000 22 6.4733 6.4733 -0.0005 6.4733 6.4733 -0.0005
+ 0.000000 23 -1.0837 -1.0837 -0.0001 -1.0837 -1.0837 -0.0001
+ 0.000000 24 2.5625 2.5625 -0.0002 2.5625 2.5625 -0.0002
+ 0.000000 25 -2.8625 -2.8625 0.0002 -2.8625 -2.8625 0.0002
+ 0.000000 26 -1.7195 -1.7195 0.0007 -1.7195 -1.7195 0.0007
+ 0.000000 27 11.9693 11.9693 -0.0001 11.9693 11.9693 -0.0001
+ 0.000000 28 -13.6867 -13.6867 -0.0006 -13.6867 -13.6867 -0.0006
+ 0.000000 29 -4.4357 -4.4357 -0.0002 -4.4357 -4.4357 -0.0002
+ 0.000000 30 -5.0027 -5.0027 0.0000 -5.0027 -5.0027 0.0000
+ 0.000000 31 4.3408 4.3408 0.0002 4.3408 4.3408 0.0002
+ 0.000000 32 1.2431 1.2431 0.0011 1.2431 1.2431 0.0011
+ 0.000000 33 -12.2496 -12.2496 0.0011 -12.2496 -12.2496 0.0011
+ 0.000000 34 12.4692 12.4692 -0.0004 12.4692 12.4692 -0.0004
+ 0.000000 35 1.7572 1.7572 0.0017 1.7572 1.7572 0.0017
+ 0.000000 36 -5.5996 -5.5996 0.0004 -5.5996 -5.5996 0.0004
+ 0.000000 37 1.6755 1.6755 0.0006 1.6755 1.6755 0.0006
+ 0.000000 38 1.0960 1.0960 -0.0001 1.0960 1.0960 -0.0001
+ 0.000000 39 3.1240 3.1240 0.0002 3.1240 3.1240 0.0002
+ 0.000000 40 -1.0554 -1.0554 -0.0003 -1.0554 -1.0554 -0.0003
+ 0.000000 41 2.8720 2.8720 -0.0006 2.8720 2.8720 -0.0006
+ 0.000000 42 -1.0554 -1.0554 -0.0003 -1.0554 -1.0554 -0.0003
+ 0.000000 43 1.0982 1.0982 -0.0000 1.0982 1.0982 -0.0000
+ 0.000000 44 -0.7439 -0.7439 -0.0000 -0.7439 -0.7439 -0.0000
+ 0.000000 45 2.8720 2.8720 -0.0006 2.8720 2.8720 -0.0006
+ 0.000000 46 -0.7439 -0.7439 -0.0000 -0.7439 -0.7439 -0.0000
+ 0.000000 47 -1.7804 -1.7804 -0.0010 -1.7804 -1.7804 -0.0010
+ 0.250000 0 0.1220 0.1220 -0.0006 0.1220 0.1220 -0.0006
+ 0.250000 1 -0.2449 -0.2449 0.0002 -0.2449 -0.2449 0.0002
+ 0.250000 2 0.2406 0.2406 -0.0013 0.2406 0.2406 -0.0013
+ 0.250000 3 0.2478 0.2478 0.0001 0.2478 0.2478 0.0001
+ 0.250000 4 -0.1345 -0.1345 0.0009 -0.1345 -0.1345 0.0009
+ 0.250000 5 0.1123 0.1123 -0.0004 0.1123 0.1123 -0.0004
+ 0.250000 6 0.2346 0.2346 -0.0003 0.2346 0.2346 -0.0003
+ 0.250000 7 -0.2748 -0.2748 0.0017 -0.2748 -0.2748 0.0017
+ 0.250000 8 -0.1120 -0.1120 0.0006 -0.1120 -0.1120 0.0006
+ 0.250000 9 0.0954 0.0954 0.0005 0.0954 0.0954 0.0005
+ 0.250000 10 0.0484 0.0484 -0.0005 0.0484 0.0484 -0.0005
+ 0.250000 11 0.2160 0.2160 0.0003 0.2160 0.2160 0.0003
+ 0.250000 12 0.0850 0.0850 0.0001 0.0850 0.0850 0.0001
+ 0.250000 13 0.1117 0.1117 -0.0012 0.1117 0.1117 -0.0012
+ 0.250000 14 0.1833 0.1833 -0.0007 0.1833 0.1833 -0.0007
+ 0.250000 15 0.0518 0.0518 0.0007 0.0518 0.0518 0.0007
+ 0.250000 16 0.1045 0.1045 -0.0004 0.1045 0.1045 -0.0004
+ 0.250000 17 -0.0652 -0.0652 0.0006 -0.0652 -0.0652 0.0006
+ 0.250000 18 -0.0969 -0.0969 0.0014 -0.0969 -0.0969 0.0014
+ 0.250000 19 -0.0150 -0.0150 -0.0003 -0.0150 -0.0150 -0.0003
+ 0.250000 20 -0.4000 -0.4000 0.0004 -0.4000 -0.4000 0.0004
+ 0.250000 21 -0.1463 -0.1463 -0.0017 -0.1463 -0.1463 -0.0017
+ 0.250000 22 0.3400 0.3400 0.0018 0.3400 0.3400 0.0018
+ 0.250000 23 -0.0512 -0.0512 0.0005 -0.0512 -0.0512 0.0005
+ 0.250000 24 0.1337 0.1337 0.0001 0.1337 0.1337 0.0001
+ 0.250000 25 -0.1656 -0.1656 -0.0008 -0.1656 -0.1656 -0.0008
+ 0.250000 26 -0.1031 -0.1031 -0.0005 -0.1031 -0.1031 -0.0005
+ 0.250000 27 0.6739 0.6739 -0.0019 0.6739 0.6739 -0.0019
+ 0.250000 28 -0.7530 -0.7530 0.0005 -0.7530 -0.7530 0.0005
+ 0.250000 29 -0.2913 -0.2913 0.0003 -0.2913 -0.2913 0.0003
+ 0.250000 30 -0.3053 -0.3053 0.0005 -0.3053 -0.3053 0.0005
+ 0.250000 31 0.2301 0.2301 -0.0007 0.2301 0.2301 -0.0007
+ 0.250000 32 0.1037 0.1037 -0.0005 0.1037 0.1037 -0.0005
+ 0.250000 33 -0.7339 -0.7339 0.0011 -0.7339 -0.7339 0.0011
+ 0.250000 34 0.6969 0.6969 -0.0005 0.6969 0.6969 -0.0005
+ 0.250000 35 0.1284 0.1284 0.0006 0.1284 0.1284 0.0006
+ 0.250000 36 -0.3617 -0.3617 -0.0000 -0.3617 -0.3617 -0.0000
+ 0.250000 37 0.0562 0.0562 -0.0006 0.0562 0.0562 -0.0006
+ 0.250000 38 0.0386 0.0386 0.0000 0.0386 0.0386 0.0000
+ 0.250000 39 0.2199 0.2199 -0.0001 0.2199 0.2199 -0.0001
+ 0.250000 40 -0.0793 -0.0793 0.0005 -0.0793 -0.0793 0.0005
+ 0.250000 41 0.1795 0.1795 -0.0005 0.1795 0.1795 -0.0005
+ 0.250000 42 -0.0793 -0.0793 0.0005 -0.0793 -0.0793 0.0005
+ 0.250000 43 0.0998 0.0998 0.0002 0.0998 0.0998 0.0002
+ 0.250000 44 -0.0318 -0.0318 0.0002 -0.0318 -0.0318 0.0002
+ 0.250000 45 0.1795 0.1795 -0.0005 0.1795 0.1795 -0.0005
+ 0.250000 46 -0.0318 -0.0318 0.0002 -0.0318 -0.0318 0.0002
+ 0.250000 47 -0.0961 -0.0961 0.0002 -0.0961 -0.0961 0.0002
+ 0.500000 0 0.7404 0.7404 -0.0003 0.7404 0.7404 -0.0003
+ 0.500000 1 -1.5512 -1.5512 -0.0017 -1.5512 -1.5512 -0.0017
+ 0.500000 2 1.3993 1.3993 0.0003 1.3993 1.3993 0.0003
+ 0.500000 3 1.5162 1.5162 0.0000 1.5162 1.5162 0.0000
+ 0.500000 4 -0.8589 -0.8589 -0.0000 -0.8589 -0.8589 -0.0000
+ 0.500000 5 0.6400 0.6400 0.0000 0.6400 0.6400 0.0000
+ 0.500000 6 1.4109 1.4109 0.0003 1.4109 1.4109 0.0003
+ 0.500000 7 -1.6711 -1.6711 0.0012 -1.6711 -1.6711 0.0012
+ 0.500000 8 -0.7160 -0.7160 0.0001 -0.7160 -0.7160 0.0001
+ 0.500000 9 0.6115 0.6115 0.0002 0.6115 0.6115 0.0002
+ 0.500000 10 0.2415 0.2415 0.0009 0.2415 0.2415 0.0009
+ 0.500000 11 1.2987 1.2987 -0.0004 1.2987 1.2987 -0.0004
+ 0.500000 12 0.5441 0.5441 -0.0005 0.5441 0.5441 -0.0005
+ 0.500000 13 0.6108 0.6108 0.0004 0.6108 0.6108 0.0004
+ 0.500000 14 1.0846 1.0846 -0.0006 1.0846 1.0846 -0.0006
+ 0.500000 15 0.3344 0.3344 -0.0003 0.3344 0.3344 -0.0003
+ 0.500000 16 0.6196 0.6196 0.0005 0.6196 0.6196 0.0005
+ 0.500000 17 -0.3871 -0.3871 0.0002 -0.3871 -0.3871 0.0002
+ 0.500000 18 -0.5966 -0.5966 0.0001 -0.5966 -0.5966 0.0001
+ 0.500000 19 -0.0663 -0.0663 0.0007 -0.0663 -0.0663 0.0007
+ 0.500000 20 -2.4036 -2.4036 0.0009 -2.4036 -2.4036 0.0009
+ 0.500000 21 -0.8456 -0.8456 0.0003 -0.8456 -0.8456 0.0003
+ 0.500000 22 2.0356 2.0356 -0.0015 2.0356 2.0356 -0.0015
+ 0.500000 23 -0.2672 -0.2672 -0.0006 -0.2672 -0.2672 -0.0006
+ 0.500000 24 0.7961 0.7961 0.0003 0.7961 0.7961 0.0003
+ 0.500000 25 -0.9997 -0.9997 0.0005 -0.9997 -0.9997 0.0005
+ 0.500000 26 -0.6519 -0.6519 0.0001 -0.6519 -0.6519 0.0001
+ 0.500000 27 4.0468 4.0468 -0.0006 4.0468 4.0468 -0.0006
+ 0.500000 28 -4.6126 -4.6126 0.0003 -4.6126 -4.6126 0.0003
+ 0.500000 29 -1.9123 -1.9123 0.0006 -1.9123 -1.9123 0.0006
+ 0.500000 30 -1.8621 -1.8621 0.0002 -1.8621 -1.8621 0.0002
+ 0.500000 31 1.4644 1.4644 -0.0005 1.4644 1.4644 -0.0005
+ 0.500000 32 0.6954 0.6954 -0.0005 0.6954 0.6954 -0.0005
+ 0.500000 33 -4.4524 -4.4524 -0.0007 -4.4524 -4.4524 -0.0007
+ 0.500000 34 4.3440 4.3440 0.0005 4.3440 4.3440 0.0005
+ 0.500000 35 0.9324 0.9324 -0.0002 0.9324 0.9324 -0.0002
+ 0.500000 36 -2.2437 -2.2437 0.0009 -2.2437 -2.2437 0.0009
+ 0.500000 37 0.4438 0.4438 -0.0014 0.4438 0.4438 -0.0014
+ 0.500000 38 0.2876 0.2876 0.0001 0.2876 0.2876 0.0001
+ 0.500000 39 1.3016 1.3016 -0.0003 1.3016 1.3016 -0.0003
+ 0.500000 40 -0.4815 -0.4815 0.0000 -0.4815 -0.4815 0.0000
+ 0.500000 41 1.0455 1.0455 -0.0001 1.0455 1.0455 -0.0001
+ 0.500000 42 -0.4815 -0.4815 0.0000 -0.4815 -0.4815 0.0000
+ 0.500000 43 0.5906 0.5906 0.0002 0.5906 0.5906 0.0002
+ 0.500000 44 -0.1659 -0.1659 0.0001 -0.1659 -0.1659 0.0001
+ 0.500000 45 1.0455 1.0455 -0.0001 1.0455 1.0455 -0.0001
+ 0.500000 46 -0.1659 -0.1659 0.0001 -0.1659 -0.1659 0.0001
+ 0.500000 47 -0.6287 -0.6287 -0.0001 -0.6287 -0.6287 -0.0001
+ 0.750000 0 0.4745 0.4745 -0.0001 0.4745 0.4745 -0.0001
+ 0.750000 1 -0.8830 -0.8830 0.0002 -0.8830 -0.8830 0.0002
+ 0.750000 2 0.8385 0.8385 -0.0003 0.8385 0.8385 -0.0003
+ 0.750000 3 0.9108 0.9108 0.0006 0.9108 0.9108 0.0006
+ 0.750000 4 -0.4633 -0.4633 0.0006 -0.4633 -0.4633 0.0006
+ 0.750000 5 0.3841 0.3841 -0.0003 0.3841 0.3841 -0.0003
+ 0.750000 6 0.8704 0.8704 -0.0005 0.8704 0.8704 -0.0005
+ 0.750000 7 -0.9513 -0.9513 -0.0002 -0.9513 -0.9513 -0.0002
+ 0.750000 8 -0.4152 -0.4152 -0.0006 -0.4152 -0.4152 -0.0006
+ 0.750000 9 0.3500 0.3500 0.0004 0.3500 0.3500 0.0004
+ 0.750000 10 0.1657 0.1657 0.0007 0.1657 0.1657 0.0007
+ 0.750000 11 0.7670 0.7670 -0.0000 0.7670 0.7670 -0.0000
+ 0.750000 12 0.3014 0.3014 -0.0014 0.3014 0.3014 -0.0014
+ 0.750000 13 0.3840 0.3840 -0.0003 0.3840 0.3840 -0.0003
+ 0.750000 14 0.6450 0.6450 0.0005 0.6450 0.6450 0.0005
+ 0.750000 15 0.1767 0.1767 -0.0004 0.1767 0.1767 -0.0004
+ 0.750000 16 0.3739 0.3739 -0.0003 0.3739 0.3739 -0.0003
+ 0.750000 17 -0.2306 -0.2306 0.0005 -0.2306 -0.2306 0.0005
+ 0.750000 18 -0.3534 -0.3534 0.0004 -0.3534 -0.3534 0.0004
+ 0.750000 19 -0.0583 -0.0583 0.0000 -0.0583 -0.0583 0.0000
+ 0.750000 20 -1.4182 -1.4182 0.0011 -1.4182 -1.4182 0.0011
+ 0.750000 21 -0.5553 -0.5553 0.0003 -0.5553 -0.5553 0.0003
+ 0.750000 22 1.1830 1.1830 -0.0002 1.1830 1.1830 -0.0002
+ 0.750000 23 -0.1646 -0.1646 -0.0001 -0.1646 -0.1646 -0.0001
+ 0.750000 24 0.4919 0.4919 0.0004 0.4919 0.4919 0.0004
+ 0.750000 25 -0.5716 -0.5716 0.0002 -0.5716 -0.5716 0.0002
+ 0.750000 26 -0.3819 -0.3819 0.0002 -0.3819 -0.3819 0.0002
+ 0.750000 27 2.4870 2.4870 -0.0003 2.4870 2.4870 -0.0003
+ 0.750000 28 -2.6161 -2.6161 0.0002 -2.6161 -2.6161 0.0002
+ 0.750000 29 -1.1078 -1.1078 -0.0004 -1.1078 -1.1078 -0.0004
+ 0.750000 30 -1.1236 -1.1236 0.0001 -1.1236 -1.1236 0.0001
+ 0.750000 31 0.8081 0.8081 -0.0003 0.8081 0.8081 -0.0003
+ 0.750000 32 0.3978 0.3978 -0.0004 0.3978 0.3978 -0.0004
+ 0.750000 33 -2.7128 -2.7128 0.0006 -2.7128 -2.7128 0.0006
+ 0.750000 34 2.4357 2.4357 -0.0009 2.4357 2.4357 -0.0009
+ 0.750000 35 0.5260 0.5260 -0.0008 0.5260 0.5260 -0.0008
+ 0.750000 36 -1.3176 -1.3176 -0.0001 -1.3176 -1.3176 -0.0001
+ 0.750000 37 0.1930 0.1930 0.0003 0.1930 0.1930 0.0003
+ 0.750000 38 0.1599 0.1599 0.0006 0.1599 0.1599 0.0006
+ 0.750000 39 0.7943 0.7943 -0.0003 0.7943 0.7943 -0.0003
+ 0.750000 40 -0.2657 -0.2657 0.0001 -0.2657 -0.2657 0.0001
+ 0.750000 41 0.6309 0.6309 -0.0001 0.6309 0.6309 -0.0001
+ 0.750000 42 -0.2657 -0.2657 0.0001 -0.2657 -0.2657 0.0001
+ 0.750000 43 0.3399 0.3399 -0.0001 0.3399 0.3399 -0.0001
+ 0.750000 44 -0.0933 -0.0933 0.0000 -0.0933 -0.0933 0.0000
+ 0.750000 45 0.6309 0.6309 -0.0001 0.6309 0.6309 -0.0001
+ 0.750000 46 -0.0933 -0.0933 0.0000 -0.0933 -0.0933 0.0000
+ 0.750000 47 -0.3735 -0.3735 0.0003 -0.3735 -0.3735 0.0003
+ 1.000000 0 3.1437 3.1437 -0.0003 3.1437 3.1437 -0.0003
+ 1.000000 1 -6.8533 -6.8533 -0.0010 -6.8533 -6.8533 -0.0010
+ 1.000000 2 6.0687 6.0687 0.0003 6.0687 6.0687 0.0003
+ 1.000000 3 6.5463 6.5463 0.0003 6.5463 6.5463 0.0003
+ 1.000000 4 -3.8010 -3.8010 0.0008 -3.8010 -3.8010 0.0008
+ 1.000000 5 2.8643 2.8643 0.0004 2.8643 2.8643 0.0004
+ 1.000000 6 6.2796 6.2796 0.0008 6.2796 6.2796 0.0008
+ 1.000000 7 -7.3429 -7.3429 0.0020 -7.3429 -7.3429 0.0020
+ 1.000000 8 -2.9066 -2.9066 0.0014 -2.9066 -2.9066 0.0014
+ 1.000000 9 2.5796 2.5796 0.0001 2.5796 2.5796 0.0001
+ 1.000000 10 0.9626 0.9626 -0.0003 0.9626 0.9626 -0.0003
+ 1.000000 11 5.6028 5.6028 -0.0003 5.6028 5.6028 -0.0003
+ 1.000000 12 2.2275 2.2275 -0.0003 2.2275 2.2275 -0.0003
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diff --git a/regtest/mapping/rt40/plumed.dat b/regtest/mapping/rt40/plumed.dat
new file mode 100644
index 000000000..2042a2cb2
--- /dev/null
+++ b/regtest/mapping/rt40/plumed.dat
@@ -0,0 +1,5 @@
+p2: PROPERTYMAP_GT REFERENCE=allv.pdb PROPERTY=X,Y LAMBDA=69087
+p3: PROPERTYMAP REFERENCE=allv.pdb PROPERTY=X,Y LAMBDA=69087 NEIGH_SIZE=8 NEIGH_STRIDE=5
+PRINT ARG=p2.X,p2.Y,p2.zzz,p3.X,p3.Y,p3.zzz STRIDE=1 FILE=colvar FMT=%8.4f
+DUMPDERIVATIVES ARG=p2.X,p2.Y,p2.zzz,p3.X,p3.Y,p3.zzz STRIDE=1 FILE=deriv FMT=%8.4f
+
diff --git a/src/mapping/.gitignore b/src/mapping/.gitignore
new file mode 100644
index 000000000..488855233
--- /dev/null
+++ b/src/mapping/.gitignore
@@ -0,0 +1,9 @@
+/*
+# in this directory, only accept source, Makefile and README
+!/.gitignore
+!/*.c
+!/*.cpp
+!/*.h
+!/Makefile
+!/README
+!/module.type
diff --git a/src/mapping/FakeFrame.h b/src/mapping/FakeFrame.h
new file mode 100644
index 000000000..dc13c67f1
--- /dev/null
+++ b/src/mapping/FakeFrame.h
@@ -0,0 +1,46 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Copyright (c) 2012 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 2.0.
+
+ 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_mapping_FakeFrame_h
+#define __PLUMED_mapping_FakeFrame_h
+
+#include "reference/ReferenceConfiguration.h"
+
+namespace PLMD {
+namespace mapping {
+
+class FakeFrame :
+public PLMD::ReferenceConfiguration
+{
+public:
+ FakeFrame( const ReferenceConfigurationOptions& ro ) : ReferenceConfiguration(ro) {}
+ void read( const PDB& ){ plumed_merror("should not be called"); }
+ double calc( const std::vector<Vector>& pos, const Pbc& pbc, const std::vector<Value*>& vals, const bool& squared ){
+ plumed_merror("should not be called"); return 1.0;
+ }
+};
+
+}
+}
+#endif
+
+
+
diff --git a/src/mapping/Makefile b/src/mapping/Makefile
new file mode 100644
index 000000000..29a9e6e70
--- /dev/null
+++ b/src/mapping/Makefile
@@ -0,0 +1,4 @@
+USE=core tools reference vesselbase
+
+# generic makefile
+include ../maketools/make.module
diff --git a/src/mapping/Mapping.cpp b/src/mapping/Mapping.cpp
new file mode 100644
index 000000000..a3ab63b4a
--- /dev/null
+++ b/src/mapping/Mapping.cpp
@@ -0,0 +1,225 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Copyright (c) 2012 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 2.0.
+
+ 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 "Mapping.h"
+#include "vesselbase/Vessel.h"
+#include "reference/MetricRegister.h"
+#include "reference/ReferenceConfiguration.h"
+#include "tools/PDB.h"
+#include "tools/Matrix.h"
+#include "core/PlumedMain.h"
+#include "core/Atoms.h"
+
+namespace PLMD {
+namespace mapping {
+
+void Mapping::registerKeywords( Keywords& keys ){
+ Action::registerKeywords( keys );
+ ActionWithValue::registerKeywords( keys );
+ ActionWithArguments::registerKeywords( keys );
+ ActionAtomistic::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","the manner in which distances are calculated");
+ keys.addFlag("DISABLE_CHECKS",false,"disable checks on reference input structures.");
+}
+
+Mapping::Mapping(const ActionOptions&ao):
+Action(ao),
+ActionAtomistic(ao),
+ActionWithArguments(ao),
+ActionWithValue(ao),
+ActionWithVessel(ao)
+{
+ // Read the input
+ std::string mtype; parse("TYPE",mtype);
+ std::string reference; parse("REFERENCE",reference);
+ bool skipchecks; parseFlag("DISABLE_CHECKS",skipchecks);
+
+ // Read the properties we require
+ bool hasprop=false;
+ if( keywords.exists("PROPERTY") ){
+ hasprop=true; parseVector("PROPERTY",property);
+ if(property.size()==0) error("no properties were specified");
+ } else {
+ property.resize(1); property[0]="sss";
+ }
+
+ // Open reference file
+ FILE* fp=fopen(reference.c_str(),"r");
+ if(!fp) error("could not open reference file " + reference );
+
+ // Read all reference configurations
+ bool do_read=true;
+ std::vector<AtomNumber> atoms_to_retrieve;
+ std::vector<std::string> args_to_retrieve;
+ while (do_read){
+ PDB mypdb;
+ // 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){
+ // Create the reference configuration
+ ReferenceConfiguration* mymsd;
+ // If skipchecks are enabled metric types must be specified in the input file
+ if(skipchecks) mymsd=metricRegister().create<ReferenceConfiguration>( "", log, mypdb );
+ else mymsd=metricRegister().create<ReferenceConfiguration>( mtype, log, mypdb );
+ // Get the atoms and arguments we require
+ mymsd->getAtomRequests( atoms_to_retrieve, skipchecks );
+ mymsd->getArgumentRequests( args_to_retrieve, skipchecks );
+
+ // Now get the low dimensional projection
+ std::vector<double> labelvals;
+ if(hasprop){
+ labelvals.resize( property.size() );
+ for(unsigned i=0;i<property.size();++i) mymsd->parse( property[i], labelvals[i] );
+ } else {
+ labelvals.resize(1);
+ labelvals[0]=static_cast<double>( frames.size() + 1 );
+ }
+ mymsd->checkRead(); // Check that everything in the input has been read in
+ frames.push_back( mymsd ); // Store the reference
+ low_dim.push_back( labelvals ); // Store the low-dimensional projection
+ } else {
+ break;
+ }
+ }
+ fclose(fp);
+ if(frames.size()==0 ) error("no reference configurations were specified");
+ log.printf(" found %d configurations in file %s\n",frames.size(),reference.c_str() );
+
+ // Create copies of all the frames (so we can store all derivatives stuff)
+ unsigned nframes=frames.size();
+ for(unsigned i=0;i<nframes;++i){
+ frames.push_back( new FakeFrame( ReferenceConfigurationOptions("fake",log) ) );
+ }
+ fframes.resize( frames.size(), 0.0 ); dfframes.resize( frames.size(), 0.0 );
+ if( atoms_to_retrieve.size()>0 ){
+ requestAtoms( atoms_to_retrieve );
+ for(unsigned i=0;i<frames.size();++i) frames[i]->setNumberOfAtoms( atoms_to_retrieve.size() );
+ }
+ if( args_to_retrieve.size()>0 ){
+ std::vector<Value*> req_args;
+ interpretArgumentList( args_to_retrieve, req_args ); requestArguments( req_args );
+ for(unsigned i=0;i<frames.size();++i) frames[i]->setNumberOfArguments( args_to_retrieve.size() );
+ }
+ // Resize forces array
+ forcesToApply.resize( 3*getNumberOfAtoms() + 9 + getNumberOfArguments() );
+}
+
+void Mapping::turnOnDerivatives(){
+ ActionWithValue::turnOnDerivatives();
+ needsDerivatives();
+}
+
+Mapping::~Mapping(){
+ for(unsigned i=0;i<frames.size();++i) delete frames[i];
+}
+
+unsigned Mapping::getPropertyIndex( const std::string& name ) const {
+ for(unsigned i=0;i<property.size();++i){
+ if( name==property[i] ) return i;
+ }
+ error("no property with name " + name + " found");
+ return 0;
+}
+
+double Mapping::getLambda(){
+ plumed_merror("lambda is not defined in this mapping type");
+}
+
+std::string Mapping::getArgumentName( unsigned& iarg ){
+ if( iarg < getNumberOfArguments() ) return getPntrToArgument(iarg)->getName();
+ unsigned iatom=iarg - getNumberOfArguments();
+ std::string atnum; Tools::convert( getAbsoluteIndex(iatom).serial(),atnum);
+ unsigned icomp=iatom%3;
+ if(icomp==0) return "pos" + atnum + "x";
+ if(icomp==1) return "pos" + atnum + "y";
+ return "pos" + atnum + "z";
+}
+
+double Mapping::calculateDistanceFunction( const unsigned& ifunc, const bool& squared ){
+ // Calculate the distance
+ double dd=frames[ifunc]->calculate( getPositions(), getPbc(), getArguments(), squared );
+
+ // Transform distance by whatever
+ fframes[ifunc]=transformHD( dd, dfframes[ifunc] );
+ return fframes[ifunc];
+}
+
+void Mapping::calculateNumericalDerivatives( ActionWithValue* a ){
+ if( getNumberOfAtoms()>0 ){
+ ActionWithArguments::calculateNumericalDerivatives( a );
+ }
+ if( getNumberOfAtoms()>0 ){
+ Matrix<double> save_derivatives( getNumberOfComponents(), getNumberOfArguments() );
+ for(unsigned j=0;j<getNumberOfComponents();++j){
+ for(unsigned i=0;i<getNumberOfArguments();++i) save_derivatives(j,i)=getPntrToComponent(j)->getDerivative(i);
+ }
+ calculateAtomicNumericalDerivatives( a, getNumberOfArguments() );
+ for(unsigned j=0;j<getNumberOfComponents();++j){
+ for(unsigned i=0;i<getNumberOfArguments();++i) getPntrToComponent(j)->addDerivative( i, save_derivatives(j,i) );
+ }
+ }
+}
+
+void Mapping::mergeDerivatives( const unsigned& ider, const double& df ){
+ unsigned frameno=ider*low_dim.size() + getCurrentTask();
+ for(unsigned i=0;i<getNumberOfArguments();++i){
+ accumulateDerivative( i, df*dfframes[frameno]*frames[getCurrentTask()]->getArgumentDerivative(i) );
+ }
+ if( getNumberOfAtoms()>0 ){
+ Vector ader; Tensor tmpvir; tmpvir.zero();
+ unsigned n=getNumberOfArguments();
+ for(unsigned i=0;i<getNumberOfAtoms();++i){
+ ader=frames[getCurrentTask()]->getAtomDerivative(i);
+ accumulateDerivative( n, df*dfframes[frameno]*ader[0] ); n++;
+ accumulateDerivative( n, df*dfframes[frameno]*ader[1] ); n++;
+ accumulateDerivative( n, df*dfframes[frameno]*ader[2] ); n++;
+ tmpvir += -1.0*Tensor( getPosition(i), ader );
+ }
+ Tensor vir;
+ if( !frames[getCurrentTask()]->getVirial( vir ) ) vir=tmpvir;
+ accumulateDerivative( n, df*dfframes[frameno]*vir(0,0) ); n++;
+ accumulateDerivative( n, df*dfframes[frameno]*vir(0,1) ); n++;
+ accumulateDerivative( n, df*dfframes[frameno]*vir(0,2) ); n++;
+ accumulateDerivative( n, df*dfframes[frameno]*vir(1,0) ); n++;
+ accumulateDerivative( n, df*dfframes[frameno]*vir(1,1) ); n++;
+ accumulateDerivative( n, df*dfframes[frameno]*vir(1,2) ); n++;
+ accumulateDerivative( n, df*dfframes[frameno]*vir(2,0) ); n++;
+ accumulateDerivative( n, df*dfframes[frameno]*vir(2,1) ); n++;
+ accumulateDerivative( n, df*dfframes[frameno]*vir(2,2) );
+ }
+}
+
+void Mapping::apply(){
+ if( getForcesFromVessels( forcesToApply ) ){
+ addForcesOnArguments( forcesToApply );
+ if( getNumberOfAtoms()>0 ) setForcesOnAtoms( forcesToApply, getNumberOfArguments() );
+ }
+}
+
+}
+}
+
+
diff --git a/src/mapping/Mapping.h b/src/mapping/Mapping.h
new file mode 100644
index 000000000..3d1859d0b
--- /dev/null
+++ b/src/mapping/Mapping.h
@@ -0,0 +1,157 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Copyright (c) 2012 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 2.0.
+
+ 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_mapping_Mapping_h
+#define __PLUMED_mapping_Mapping_h
+
+#include "core/ActionAtomistic.h"
+#include "core/ActionWithValue.h"
+#include "core/ActionWithArguments.h"
+#include "vesselbase/ActionWithVessel.h"
+#include "FakeFrame.h"
+#include <vector>
+
+namespace PLMD {
+
+class PDB;
+class ReferenceConfiguration;
+
+namespace mapping {
+
+class Mapping :
+ public ActionAtomistic,
+ public ActionWithArguments,
+ public ActionWithValue,
+ public vesselbase::ActionWithVessel
+ {
+private:
+// The derivative wrt to the distance from the frame
+ std::vector<double> dfframes;
+/// These are the configurations that serve as references
+ std::vector<ReferenceConfiguration*> frames;
+/// The names of the projection coordinates
+ std::vector<std::string> property;
+/// The forces on each of the derivatives (used in apply)
+ std::vector<double> forcesToApply;
+protected:
+/// The (transformed) distance from each frame
+ std::vector<double> fframes;
+/// These are where the reference configurations should be projected
+ std::vector< std::vector<double> > low_dim; // N.B. These are protected for a reason
+/// Get the number of frames in the path
+ unsigned getNumberOfReferencePoints() const ;
+/// Calculate the value of the distance from the ith frame
+ double calculateDistanceFunction( const unsigned& ifunc, const bool& squared );
+/// Store the distance function
+ void storeDistanceFunction( const unsigned& ifunc );
+public:
+ static void registerKeywords( Keywords& keys );
+ Mapping(const ActionOptions&);
+ ~Mapping();
+/// Overload the virtual functions that appear in both ActionAtomistic and ActionWithArguments
+ void turnOnDerivatives();
+ void calculateNumericalDerivatives( ActionWithValue* a=NULL );
+ void lockRequests();
+ void unlockRequests();
+/// Distance from a point is never periodic
+ bool isPeriodic(){ return false; }
+/// Get the number of derivatives for this action
+ unsigned getNumberOfDerivatives(); // N.B. This is replacing the virtual function in ActionWithValue
+/// Get the value of lambda for paths and property maps
+ virtual double getLambda();
+/// This does the transformation of the distance by whatever function is required
+ virtual double transformHD( const double& dist, double& df )=0;
+/// Get the number of properties we are projecting onto
+ unsigned getNumberOfProperties() const ;
+/// Get the name of the ith property we are projecting
+ std::string getPropertyName( const unsigned& iprop ) const ;
+/// Get the index of a particular named property
+ unsigned getPropertyIndex( const std::string& name ) const ;
+/// Get the name of the ith argument
+ std::string getArgumentName( unsigned& iarg );
+/// Get the value of the ith property for the current frame
+ double getPropertyValue( const unsigned& iprop ) const ;
+/// Return the current value of the high dimensional function
+ double getCurrentHighDimFunctionValue( const unsigned& ider ) const ;
+/// Perform chain rule for derivatives
+ void mergeDerivatives( const unsigned& , const double& );
+/// Apply the forces
+ void apply();
+};
+
+inline
+unsigned Mapping::getNumberOfReferencePoints() const {
+ return low_dim.size();
+}
+
+inline
+unsigned Mapping::getNumberOfDerivatives(){
+ unsigned nat=getNumberOfAtoms();
+ if(nat>0) return 3*nat + 9 + getNumberOfArguments();
+ return getNumberOfArguments();
+}
+
+inline
+void Mapping::lockRequests(){
+ ActionWithArguments::lockRequests();
+ ActionAtomistic::lockRequests();
+}
+
+inline
+void Mapping::unlockRequests(){
+ ActionWithArguments::unlockRequests();
+ ActionAtomistic::unlockRequests();
+}
+
+inline
+unsigned Mapping::getNumberOfProperties() const {
+ return property.size();
+}
+
+inline
+std::string Mapping::getPropertyName( const unsigned& iprop ) const {
+ plumed_dbg_assert( iprop<property.size() );
+ return property[iprop];
+}
+
+inline
+double Mapping::getPropertyValue( const unsigned& iprop ) const {
+ plumed_dbg_assert( iprop<property.size() );
+ return low_dim[getCurrentTask()][iprop];
+}
+
+inline
+double Mapping::getCurrentHighDimFunctionValue( const unsigned& ider ) const {
+ plumed_dbg_assert( ider<2 );
+ return fframes[ider*low_dim.size() + getCurrentTask()];
+}
+
+inline
+void Mapping::storeDistanceFunction( const unsigned& ifunc ){
+ plumed_dbg_assert( ifunc<low_dim.size() );
+ unsigned storef=low_dim.size()+ifunc;
+ fframes[storef]=fframes[ifunc]; dfframes[storef]=dfframes[ifunc];
+ frames[storef]->copyDerivatives( frames[ifunc] );
+}
+
+}
+}
+#endif
diff --git a/src/mapping/Path.cpp b/src/mapping/Path.cpp
new file mode 100644
index 000000000..32a7fc9f0
--- /dev/null
+++ b/src/mapping/Path.cpp
@@ -0,0 +1,60 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Copyright (c) 2012 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 2.0.
+
+ 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 "PathBase.h"
+#include "core/ActionRegister.h"
+
+namespace PLMD {
+namespace mapping{
+
+class Path : public PathBase {
+public:
+ static void registerKeywords( Keywords& keys );
+ Path(const ActionOptions&);
+};
+
+PLUMED_REGISTER_ACTION(Path,"PATH_GT")
+
+void Path::registerKeywords( Keywords& keys ){
+ PathBase::registerKeywords( keys ); keys.remove("PROPERTY");
+ keys.addFlag("NOSPATH",false,"do not calculate the spath position");
+}
+
+Path::Path(const ActionOptions& ao):
+Action(ao),
+PathBase(ao)
+{
+ bool nos; parseFlag("NOSPATH",nos);
+
+ std::string empty;
+ if(!nos){
+ if( getPropertyIndex("sss")!=0 || getNumberOfProperties()>1 ){
+ error("paths only work when there is a single property called sss being calculated");
+ }
+ empty="LABEL=sss";
+ addVessel("SPATH",empty,0);
+ }
+ readVesselKeywords();
+ checkRead();
+}
+
+}
+}
diff --git a/src/mapping/PathBase.cpp b/src/mapping/PathBase.cpp
new file mode 100644
index 000000000..3deb7c40b
--- /dev/null
+++ b/src/mapping/PathBase.cpp
@@ -0,0 +1,72 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Copyright (c) 2012 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 2.0.
+
+ 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 "PathBase.h"
+#include "tools/SwitchingFunction.h"
+
+namespace PLMD {
+namespace mapping{
+
+void PathBase::registerKeywords( Keywords& keys ){
+ Mapping::registerKeywords( keys );
+ keys.add("compulsory","LAMBDA","the value of the lambda parameter for paths");
+ keys.addFlag("NOZPATH",false,"do not calculate the zpath position");
+}
+
+PathBase::PathBase(const ActionOptions& ao):
+Action(ao),
+Mapping(ao)
+{
+ bool noz; parseFlag("NOZPATH",noz);
+ parse("LAMBDA",lambda);
+
+ // Create the list of tasks
+ for(unsigned i=0;i<getNumberOfReferencePoints();++i) addTaskToList( i );
+
+ std::string empty="LABEL=zzz";
+ if(!noz) addVessel("ZPATH",empty,0);
+}
+
+double PathBase::getLambda(){
+ return lambda;
+}
+
+void PathBase::calculate(){
+ // Loop over all frames is now performed by ActionWithVessel
+ runAllTasks();
+}
+
+void PathBase::performTask(){
+ // Calculate the distance from the frame
+ double val=calculateDistanceFunction( getCurrentTask(), true );
+ // Put the element value in element zero
+ setElementValue( 0, val ); setElementValue( 1, 1.0 );
+ return;
+}
+
+double PathBase::transformHD( const double& dist, double& df ){
+ double val = exp( -dist*lambda );
+ df = -lambda*val;
+ return val;
+}
+
+}
+}
diff --git a/src/mapping/PathBase.h b/src/mapping/PathBase.h
new file mode 100644
index 000000000..cd70bb239
--- /dev/null
+++ b/src/mapping/PathBase.h
@@ -0,0 +1,44 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Copyright (c) 2012 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 2.0.
+
+ 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_mapping_PathBase_h
+#define __PLUMED_mapping_PathBase_h
+
+#include "Mapping.h"
+
+namespace PLMD {
+namespace mapping{
+
+class PathBase : public Mapping {
+private:
+ double lambda;
+public:
+ static void registerKeywords( Keywords& keys );
+ PathBase(const ActionOptions&);
+ double getLambda();
+ void calculate();
+ void performTask();
+ double transformHD( const double& dist, double& df );
+};
+
+}
+}
+#endif
diff --git a/src/mapping/PropertyMap.cpp b/src/mapping/PropertyMap.cpp
new file mode 100644
index 000000000..cd7e95537
--- /dev/null
+++ b/src/mapping/PropertyMap.cpp
@@ -0,0 +1,59 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Copyright (c) 2012 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 2.0.
+
+ 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 "PathBase.h"
+#include "core/ActionRegister.h"
+
+namespace PLMD {
+namespace mapping{
+
+class PropertyMap : public PathBase {
+public:
+ static void registerKeywords( Keywords& keys );
+ PropertyMap(const ActionOptions&);
+};
+
+PLUMED_REGISTER_ACTION(PropertyMap,"PROPERTYMAP_GT")
+
+void PropertyMap::registerKeywords( Keywords& keys ){
+ PathBase::registerKeywords( keys );
+ keys.addFlag("NOMAPPING",false,"do not calculate the position on the manifold");
+}
+
+PropertyMap::PropertyMap(const ActionOptions& ao):
+Action(ao),
+PathBase(ao)
+{
+ bool nos; parseFlag("NOMAPPING",nos);
+
+ std::string empty;
+ if(!nos){
+ for(unsigned i=0;i<getNumberOfProperties();++i){
+ empty="LABEL="+getPropertyName(i);
+ addVessel( "SPATH", empty, 0 );
+ }
+ }
+ readVesselKeywords();
+ checkRead();
+}
+
+}
+}
diff --git a/src/mapping/SpathVessel.cpp b/src/mapping/SpathVessel.cpp
new file mode 100644
index 000000000..b55b530c3
--- /dev/null
+++ b/src/mapping/SpathVessel.cpp
@@ -0,0 +1,95 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Copyright (c) 2012 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 2.0.
+
+ 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 "vesselbase/VesselRegister.h"
+#include "vesselbase/FunctionVessel.h"
+#include "Mapping.h"
+
+namespace PLMD {
+namespace mapping {
+
+class SpathVessel : public vesselbase::FunctionVessel {
+private:
+ bool foundoneclose;
+ unsigned mycoordnumber;
+ Mapping* mymap;
+public:
+ static void registerKeywords( Keywords& keys );
+ static void reserveKeyword( Keywords& keys );
+ SpathVessel( const vesselbase::VesselOptions& da );
+ std::string function_description();
+ void prepare();
+ bool calculate();
+ void finish();
+};
+
+PLUMED_REGISTER_VESSEL(SpathVessel,"SPATH")
+
+void SpathVessel::registerKeywords( Keywords& keys ){
+ FunctionVessel::registerKeywords(keys);
+}
+
+void SpathVessel::reserveKeyword( Keywords& keys ){
+ keys.reserveFlag("SPATH",false,"docs should not appear",true);
+}
+
+SpathVessel::SpathVessel( const vesselbase::VesselOptions& da ):
+FunctionVessel(da)
+{
+ mymap=dynamic_cast<Mapping*>( getAction() );
+ plumed_massert( mymap, "SpathVessel can only be used with mappings");
+ // Retrieve the index of the property in the underlying mapping
+ mycoordnumber=mymap->getPropertyIndex( getLabel() );
+}
+
+std::string SpathVessel::function_description(){
+ return "the position on the path";
+}
+
+void SpathVessel::prepare(){
+ foundoneclose=false;
+}
+
+bool SpathVessel::calculate(){
+ double weight=getAction()->getElementValue(0);
+ bool addval=addValueUsingTolerance( 1, weight );
+ if( addval ){
+ foundoneclose=true;
+ double pp=mymap->getPropertyValue( mycoordnumber );
+ addValueIgnoringTolerance( 0, weight*pp );
+ getAction()->chainRuleForElementDerivatives( 0, 0, pp, this );
+ getAction()->chainRuleForElementDerivatives( 1, 0, 1.0, this );
+ }
+ return ( weight>getNLTolerance() );
+}
+
+void SpathVessel::finish(){
+ if( !foundoneclose ) error("all weights in path are less than tolerance. Increase tolerance or reconsider path");
+ double numerator=getFinalValue(0), denom=getFinalValue(1);
+ setOutputValue( numerator / denom );
+ std::vector<double> df(2);
+ df[0] = 1.0 / denom;
+ df[1] = - numerator / (denom*denom);
+ mergeFinalDerivatives( df );
+}
+
+}
+}
diff --git a/src/mapping/ZpathVessel.cpp b/src/mapping/ZpathVessel.cpp
new file mode 100644
index 000000000..d45fa63aa
--- /dev/null
+++ b/src/mapping/ZpathVessel.cpp
@@ -0,0 +1,78 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Copyright (c) 2012 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 2.0.
+
+ 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 "vesselbase/VesselRegister.h"
+#include "vesselbase/FunctionVessel.h"
+#include "Mapping.h"
+
+namespace PLMD {
+namespace mapping {
+
+class ZpathVessel : public vesselbase::FunctionVessel {
+private:
+ double invlambda;
+public:
+ static void registerKeywords( Keywords& keys );
+ static void reserveKeyword( Keywords& keys );
+ ZpathVessel( const vesselbase::VesselOptions& da );
+ std::string function_description();
+ bool calculate();
+ void finish();
+};
+
+PLUMED_REGISTER_VESSEL(ZpathVessel,"ZPATH")
+
+void ZpathVessel::registerKeywords( Keywords& keys ){
+ FunctionVessel::registerKeywords(keys);
+}
+
+void ZpathVessel::reserveKeyword( Keywords& keys ){
+ keys.reserveFlag("ZPATH",false,"calculate the distance from the low dimensionality manifold",true);
+}
+
+ZpathVessel::ZpathVessel( const vesselbase::VesselOptions& da ):
+FunctionVessel(da)
+{
+ Mapping* mymap=dynamic_cast<Mapping*>( getAction() );
+ plumed_massert( mymap, "ZpathVessel should only be used with mappings");
+ invlambda = 1.0 / mymap->getLambda();
+}
+
+std::string ZpathVessel::function_description(){
+ return "the distance from the low-dimensional manifold";
+}
+
+bool ZpathVessel::calculate(){
+ double weight=getAction()->getElementValue(0);
+ bool addval=addValueUsingTolerance( 0, weight );
+ if( addval ) getAction()->chainRuleForElementDerivatives( 0, 0, 1.0, this );
+ return ( weight>getNLTolerance() );
+}
+
+void ZpathVessel::finish(){
+ double sum = getFinalValue(0); std::vector<double> df(2);
+ setOutputValue( -invlambda*std::log( sum ) );
+ df[0] = -invlambda / sum; df[1] = 0.0;
+ mergeFinalDerivatives( df );
+}
+
+}
+}
diff --git a/src/mapping/module.type b/src/mapping/module.type
new file mode 100644
index 000000000..fc25731b6
--- /dev/null
+++ b/src/mapping/module.type
@@ -0,0 +1 @@
+default-on
--
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