diff --git a/regtest/analysis/rt-calc-dissims/output-fps.pdb.reference b/regtest/analysis/rt-calc-dissims/output-fps.pdb.reference
index 02b2c082ddda04b9c65f1060bebaf720978f5b29..1c6dd128782b3fe49fd3cf093e060ea46d3bf440 100644
--- a/regtest/analysis/rt-calc-dissims/output-fps.pdb.reference
+++ b/regtest/analysis/rt-calc-dissims/output-fps.pdb.reference
@@ -1,15 +1,15 @@
DESCRIPTION: analysis data from calculation done at time 12.000000
-REMARK WEIGHT=6.000000
+REMARK WEIGHT=6.000000 TYPE=EUCLIDEAN
REMARK ARG=d1
REMARK d1=7.000000
END
DESCRIPTION: analysis data from calculation done at time 12.000000
-REMARK WEIGHT=5.000000
+REMARK WEIGHT=5.000000 TYPE=EUCLIDEAN
REMARK ARG=d1
REMARK d1=0.000000
END
DESCRIPTION: analysis data from calculation done at time 12.000000
-REMARK WEIGHT=2.000000
+REMARK WEIGHT=2.000000 TYPE=EUCLIDEAN
REMARK ARG=d1
REMARK d1=11.000000
END
diff --git a/regtest/analysis/rt-calc-dissims/output-stride.pdb.reference b/regtest/analysis/rt-calc-dissims/output-stride.pdb.reference
index 607e10619a20af49b374f51db634e9af605f4751..1b12ae83385268d6445f8138b081872bbd59e062 100644
--- a/regtest/analysis/rt-calc-dissims/output-stride.pdb.reference
+++ b/regtest/analysis/rt-calc-dissims/output-stride.pdb.reference
@@ -1,25 +1,25 @@
DESCRIPTION: analysis data from calculation done at time 12.000000
-REMARK WEIGHT=2.000000
+REMARK WEIGHT=2.000000 TYPE=EUCLIDEAN
REMARK ARG=d1
REMARK d1=0.000000
END
DESCRIPTION: analysis data from calculation done at time 12.000000
-REMARK WEIGHT=2.000000
+REMARK WEIGHT=2.000000 TYPE=EUCLIDEAN
REMARK ARG=d1
REMARK d1=1.000000
END
DESCRIPTION: analysis data from calculation done at time 12.000000
-REMARK WEIGHT=2.000000
+REMARK WEIGHT=2.000000 TYPE=EUCLIDEAN
REMARK ARG=d1
REMARK d1=3.000000
END
DESCRIPTION: analysis data from calculation done at time 12.000000
-REMARK WEIGHT=2.000000
+REMARK WEIGHT=2.000000 TYPE=EUCLIDEAN
REMARK ARG=d1
REMARK d1=5.000000
END
DESCRIPTION: analysis data from calculation done at time 12.000000
-REMARK WEIGHT=5.000000
+REMARK WEIGHT=5.000000 TYPE=EUCLIDEAN
REMARK ARG=d1
REMARK d1=7.000000
END
diff --git a/regtest/dimred/rt-mds/analysis.0.embed.reference b/regtest/dimred/rt-mds/analysis.0.embed.reference
index 3ebfef2be81d00feef14247ece1453aaf9d7259d..47f6cf37846671e2e0c040e9fb98804e2ad30d40 100644
--- a/regtest/dimred/rt-mds/analysis.0.embed.reference
+++ b/regtest/dimred/rt-mds/analysis.0.embed.reference
@@ -1,698 +1,698 @@
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0873 mds.2=0.0013
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7551 c1.moment-3=1.3322
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0535 mds.2=0.0044
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7434 c1.moment-3=1.3003
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0150 mds.2=0.0044
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7333 c1.moment-3=1.2632
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0136 mds.2=0.0019
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7283 c1.moment-3=1.2349
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0308 mds.2=-0.0012
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7268 c1.moment-3=1.2175
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0355 mds.2=-0.0018
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7262 c1.moment-3=1.2128
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0090 mds.2=-0.0015
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7327 c1.moment-3=1.2385
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0145 mds.2=0.0004
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7371 c1.moment-3=1.2616
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0191 mds.2=0.0022
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7366 c1.moment-3=1.2666
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0278 mds.2=0.0015
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7394 c1.moment-3=1.2748
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0091 mds.2=-0.0004
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7365 c1.moment-3=1.2562
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0359 mds.2=-0.0012
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7255 c1.moment-3=1.2126
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0540 mds.2=0.0004
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7193 c1.moment-3=1.1955
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0322 mds.2=-0.0034
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7286 c1.moment-3=1.2156
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0205 mds.2=-0.0150
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7429 c1.moment-3=1.2239
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0282 mds.2=-0.0289
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7542 c1.moment-3=1.2128
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0530 mds.2=-0.0358
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7544 c1.moment-3=1.1871
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0769 mds.2=-0.0312
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7438 c1.moment-3=1.1652
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0893 mds.2=-0.0259
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7355 c1.moment-3=1.1546
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0697 mds.2=-0.0246
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7393 c1.moment-3=1.1739
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0302 mds.2=-0.0196
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7448 c1.moment-3=1.2133
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0093 mds.2=-0.0072
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7430 c1.moment-3=1.2547
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0274 mds.2=0.0009
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7400 c1.moment-3=1.2742
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0301 mds.2=0.0016
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7400 c1.moment-3=1.2770
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0265 mds.2=-0.0033
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7438 c1.moment-3=1.2723
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0433 mds.2=-0.0053
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7501 c1.moment-3=1.2879
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0514 mds.2=-0.0019
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7489 c1.moment-3=1.2967
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0222 mds.2=0.0031
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7365 c1.moment-3=1.2698
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0129 mds.2=0.0061
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7245 c1.moment-3=1.2366
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0322 mds.2=0.0084
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7172 c1.moment-3=1.2186
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0355 mds.2=0.0080
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7168 c1.moment-3=1.2153
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0337 mds.2=0.0067
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7185 c1.moment-3=1.2168
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0308 mds.2=0.0047
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7211 c1.moment-3=1.2191
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0253 mds.2=0.0016
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7255 c1.moment-3=1.2235
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0132 mds.2=-0.0021
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7323 c1.moment-3=1.2343
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0040 mds.2=-0.0031
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7377 c1.moment-3=1.2506
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0107 mds.2=0.0011
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7354 c1.moment-3=1.2582
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0299 mds.2=0.0060
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7357 c1.moment-3=1.2780
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0540 mds.2=0.0070
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7410 c1.moment-3=1.3015
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0650 mds.2=0.0039
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7468 c1.moment-3=1.3114
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0415 mds.2=0.0025
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7421 c1.moment-3=1.2882
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0074 mds.2=0.0033
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7325 c1.moment-3=1.2555
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0185 mds.2=0.0059
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7232 c1.moment-3=1.2312
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0413 mds.2=0.0073
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7158 c1.moment-3=1.2096
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0548 mds.2=0.0074
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7123 c1.moment-3=1.1966
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0385 mds.2=0.0041
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7197 c1.moment-3=1.2114
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0383 mds.2=-0.0006
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7243 c1.moment-3=1.2104
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0584 mds.2=-0.0008
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7192 c1.moment-3=1.1910
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0584 mds.2=0.0023
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7162 c1.moment-3=1.1918
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0553 mds.2=0.0090
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7105 c1.moment-3=1.1965
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0772 mds.2=0.0146
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.6995 c1.moment-3=1.1768
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0757 mds.2=0.0157
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.6988 c1.moment-3=1.1785
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0644 mds.2=0.0144
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7030 c1.moment-3=1.1891
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0816 mds.2=0.0141
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.6988 c1.moment-3=1.1724
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.1045 mds.2=0.0148
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.6922 c1.moment-3=1.1504
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0867 mds.2=0.0111
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7004 c1.moment-3=1.1667
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0365 mds.2=0.0014
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7228 c1.moment-3=1.2126
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0113 mds.2=-0.0067
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7431 c1.moment-3=1.2567
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0272 mds.2=-0.0074
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7479 c1.moment-3=1.2718
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0381 mds.2=-0.0012
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7448 c1.moment-3=1.2840
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0548 mds.2=0.0021
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7459 c1.moment-3=1.3010
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0470 mds.2=0.0012
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7447 c1.moment-3=1.2933
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0227 mds.2=-0.0019
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7414 c1.moment-3=1.2690
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0132 mds.2=-0.0022
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7392 c1.moment-3=1.2597
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0040 mds.2=0.0004
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7343 c1.moment-3=1.2515
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0045 mds.2=0.0008
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7317 c1.moment-3=1.2434
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0145 mds.2=0.0006
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7293 c1.moment-3=1.2337
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0116 mds.2=0.0025
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7282 c1.moment-3=1.2370
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0031 mds.2=0.0044
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7286 c1.moment-3=1.2457
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0148 mds.2=0.0086
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7216 c1.moment-3=1.2355
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0318 mds.2=0.0109
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7149 c1.moment-3=1.2196
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0166 mds.2=0.0078
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7218 c1.moment-3=1.2336
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0154 mds.2=0.0036
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7342 c1.moment-3=1.2633
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0451 mds.2=0.0018
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7437 c1.moment-3=1.2915
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0364 mds.2=0.0021
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7411 c1.moment-3=1.2832
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0125 mds.2=0.0036
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7335 c1.moment-3=1.2606
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0330 mds.2=0.0045
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7379 c1.moment-3=1.2806
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0605 mds.2=0.0048
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7448 c1.moment-3=1.3072
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0417 mds.2=0.0041
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7406 c1.moment-3=1.2889
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0115 mds.2=0.0011
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7356 c1.moment-3=1.2590
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0257 mds.2=-0.0018
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7421 c1.moment-3=1.2719
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0451 mds.2=-0.0029
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7483 c1.moment-3=1.2904
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0387 mds.2=-0.0032
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7469 c1.moment-3=1.2841
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0254 mds.2=-0.0017
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7420 c1.moment-3=1.2716
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0311 mds.2=-0.0001
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7418 c1.moment-3=1.2775
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0448 mds.2=0.0006
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7448 c1.moment-3=1.2909
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0499 mds.2=0.0020
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7448 c1.moment-3=1.2962
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0543 mds.2=0.0037
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7443 c1.moment-3=1.3009
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0486 mds.2=0.0054
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7412 c1.moment-3=1.2959
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0459 mds.2=0.0051
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7407 c1.moment-3=1.2932
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0715 mds.2=-0.0001
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7524 c1.moment-3=1.3166
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0764 mds.2=-0.0063
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7597 c1.moment-3=1.3196
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0603 mds.2=-0.0119
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7609 c1.moment-3=1.3027
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0378 mds.2=-0.0153
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7583 c1.moment-3=1.2800
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0214 mds.2=-0.0124
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7512 c1.moment-3=1.2649
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0063 mds.2=-0.0091
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7441 c1.moment-3=1.2513
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0095 mds.2=-0.0016
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7327 c1.moment-3=1.2380
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0259 mds.2=0.0036
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7234 c1.moment-3=1.2235
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0234 mds.2=0.0061
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7217 c1.moment-3=1.2265
END
DESCRIPTION: analysis data from calculation done at time 5.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0012 mds.2=0.0060
REMARK ARG=c1.moment-2,c1.moment-3
diff --git a/regtest/dimred/rt-mds/embed.reference b/regtest/dimred/rt-mds/embed.reference
index 336cec6f8141b43fd3bbf4c0f9d630e6cf3550ad..14d1f4637f46e6a8c39cb9e1978300084817ceb3 100644
--- a/regtest/dimred/rt-mds/embed.reference
+++ b/regtest/dimred/rt-mds/embed.reference
@@ -1,698 +1,698 @@
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0594 mds.2=0.0053
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7340 c1.moment-3=1.2672
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0683 mds.2=0.0034
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7371 c1.moment-3=1.2758
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0705 mds.2=0.0006
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7401 c1.moment-3=1.2777
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0729 mds.2=-0.0019
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7428 c1.moment-3=1.2796
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0874 mds.2=-0.0069
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7497 c1.moment-3=1.2934
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0961 mds.2=-0.0095
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7533 c1.moment-3=1.3018
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0867 mds.2=-0.0062
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7489 c1.moment-3=1.2928
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0719 mds.2=-0.0008
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7417 c1.moment-3=1.2789
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0575 mds.2=0.0031
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7360 c1.moment-3=1.2651
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0552 mds.2=0.0034
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7354 c1.moment-3=1.2628
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0682 mds.2=-0.0002
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7405 c1.moment-3=1.2753
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0781 mds.2=-0.0024
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7440 c1.moment-3=1.2847
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0785 mds.2=-0.0025
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7441 c1.moment-3=1.2852
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0763 mds.2=-0.0027
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7441 c1.moment-3=1.2830
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0755 mds.2=-0.0041
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7454 c1.moment-3=1.2820
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0792 mds.2=-0.0069
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7486 c1.moment-3=1.2853
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0778 mds.2=-0.0062
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7477 c1.moment-3=1.2840
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0727 mds.2=-0.0025
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7434 c1.moment-3=1.2795
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0726 mds.2=0.0014
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7396 c1.moment-3=1.2798
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0756 mds.2=0.0030
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7384 c1.moment-3=1.2830
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0821 mds.2=0.0017
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7405 c1.moment-3=1.2893
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0816 mds.2=0.0001
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7420 c1.moment-3=1.2886
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0774 mds.2=0.0008
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7407 c1.moment-3=1.2845
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0766 mds.2=0.0008
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7407 c1.moment-3=1.2837
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0838 mds.2=-0.0005
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7429 c1.moment-3=1.2906
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0931 mds.2=-0.0016
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7452 c1.moment-3=1.2997
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0936 mds.2=-0.0010
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7446 c1.moment-3=1.3004
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0923 mds.2=-0.0009
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7443 c1.moment-3=1.2990
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0906 mds.2=-0.0008
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7440 c1.moment-3=1.2974
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0706 mds.2=0.0025
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7382 c1.moment-3=1.2779
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0664 mds.2=0.0050
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7352 c1.moment-3=1.2741
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0901 mds.2=0.0019
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7412 c1.moment-3=1.2972
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.1059 mds.2=-0.0015
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7467 c1.moment-3=1.3125
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0917 mds.2=0.0006
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7428 c1.moment-3=1.2987
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0876 mds.2=0.0021
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7407 c1.moment-3=1.2948
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.1008 mds.2=-0.0001
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7446 c1.moment-3=1.3076
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0955 mds.2=-0.0014
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7452 c1.moment-3=1.3022
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0858 mds.2=-0.0018
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7444 c1.moment-3=1.2925
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0894 mds.2=-0.0005
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7436 c1.moment-3=1.2963
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0922 mds.2=0.0014
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7420 c1.moment-3=1.2992
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0917 mds.2=0.0010
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7423 c1.moment-3=1.2987
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0925 mds.2=-0.0043
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7477 c1.moment-3=1.2989
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0967 mds.2=-0.0102
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7541 c1.moment-3=1.3023
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.1073 mds.2=-0.0096
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7548 c1.moment-3=1.3129
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.1065 mds.2=-0.0047
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7499 c1.moment-3=1.3126
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0935 mds.2=-0.0003
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7439 c1.moment-3=1.3003
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0668 mds.2=0.0049
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7353 c1.moment-3=1.2745
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0410 mds.2=0.0086
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7284 c1.moment-3=1.2494
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0264 mds.2=0.0110
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7242 c1.moment-3=1.2352
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0254 mds.2=0.0125
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7226 c1.moment-3=1.2344
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0503 mds.2=0.0085
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7297 c1.moment-3=1.2586
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0855 mds.2=0.0007
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7419 c1.moment-3=1.2925
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0975 mds.2=-0.0028
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7469 c1.moment-3=1.3039
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0983 mds.2=-0.0035
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7477 c1.moment-3=1.3047
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0997 mds.2=-0.0044
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7487 c1.moment-3=1.3059
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0877 mds.2=-0.0021
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7449 c1.moment-3=1.2944
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0501 mds.2=0.0053
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7328 c1.moment-3=1.2580
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0104 mds.2=0.0140
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7192 c1.moment-3=1.2197
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0199 mds.2=0.0221
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7074 c1.moment-3=1.1907
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0416 mds.2=0.0277
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.6990 c1.moment-3=1.1698
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0688 mds.2=0.0338
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.6895 c1.moment-3=1.1436
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0858 mds.2=0.0354
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.6858 c1.moment-3=1.1269
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0897 mds.2=0.0313
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.6894 c1.moment-3=1.1225
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0920 mds.2=0.0254
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.6950 c1.moment-3=1.1195
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.1168 mds.2=0.0227
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.6945 c1.moment-3=1.0946
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.1447 mds.2=0.0227
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.6910 c1.moment-3=1.0669
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.1636 mds.2=0.0221
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.6892 c1.moment-3=1.0481
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.1461 mds.2=0.0182
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.6953 c1.moment-3=1.0650
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.1212 mds.2=0.0139
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7027 c1.moment-3=1.0891
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0775 mds.2=0.0056
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7164 c1.moment-3=1.1314
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0008 mds.2=-0.0041
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7358 c1.moment-3=1.2063
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0469 mds.2=-0.0038
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7415 c1.moment-3=1.2537
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0771 mds.2=-0.0004
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7419 c1.moment-3=1.2840
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0917 mds.2=0.0005
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7428 c1.moment-3=1.2987
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0656 mds.2=0.0042
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7359 c1.moment-3=1.2732
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0034 mds.2=0.0115
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7200 c1.moment-3=1.2057
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0901 mds.2=0.0141
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7064 c1.moment-3=1.1200
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.1784 mds.2=0.0069
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7024 c1.moment-3=1.0315
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.2253 mds.2=-0.0077
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7109 c1.moment-3=0.9832
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.2372 mds.2=-0.0248
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7264 c1.moment-3=0.9692
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.2415 mds.2=-0.0448
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7456 c1.moment-3=0.9624
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.2562 mds.2=-0.0539
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7529 c1.moment-3=0.9466
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.2901 mds.2=-0.0433
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7381 c1.moment-3=0.9144
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.3173 mds.2=-0.0215
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7130 c1.moment-3=0.8902
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.3117 mds.2=0.0096
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.6829 c1.moment-3=0.8996
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.2787 mds.2=0.0317
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.6651 c1.moment-3=0.9352
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.2319 mds.2=0.0372
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.6656 c1.moment-3=0.9823
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.1897 mds.2=0.0305
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.6775 c1.moment-3=1.0233
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.1592 mds.2=0.0142
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.6975 c1.moment-3=1.0514
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.1212 mds.2=-0.0049
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7213 c1.moment-3=1.0868
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0960 mds.2=-0.0150
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7345 c1.moment-3=1.1105
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0842 mds.2=-0.0162
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7372 c1.moment-3=1.1221
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0813 mds.2=-0.0187
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7401 c1.moment-3=1.1246
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0823 mds.2=-0.0193
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7406 c1.moment-3=1.1235
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0773 mds.2=-0.0179
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7398 c1.moment-3=1.1287
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0621 mds.2=-0.0202
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7440 c1.moment-3=1.1435
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0449 mds.2=-0.0215
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7475 c1.moment-3=1.1604
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0269 mds.2=-0.0307
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7589 c1.moment-3=1.1770
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=-0.0075 mds.2=-0.0368
REMARK ARG=c1.moment-2,c1.moment-3
REMARK c1.moment-2=0.7673 c1.moment-3=1.1955
END
DESCRIPTION: analysis data from calculation done at time 10.000000
-REMARK WEIGHT=1.0000
+REMARK WEIGHT=1.0000 TYPE=EUCLIDEAN
REMARK PROPERTIES=mds.1,mds.2
REMARK mds.1=0.0266 mds.2=-0.0342
REMARK ARG=c1.moment-2,c1.moment-3
diff --git a/src/analysis/AnalysisBase.h b/src/analysis/AnalysisBase.h
index 7893e9782f788422f5b6e9af7af06c9227c18639..0708954e3242eb3e9cf06fc7b6638a72fbc0c575 100644
--- a/src/analysis/AnalysisBase.h
+++ b/src/analysis/AnalysisBase.h
@@ -69,6 +69,8 @@ public:
virtual unsigned getDataPointIndexInBase( const unsigned& idata ) const ;
/// Return the weight of the ith point
virtual double getWeight( const unsigned& idata ) const ;
+/// Get the name of the metric that is being used
+ virtual std::string getMetricName() const ;
/// Are we using memory in this calculation this affects the weights of points
virtual bool usingMemory() const ;
/// Return the normalisation constant for the calculation
@@ -123,6 +125,11 @@ unsigned AnalysisBase::getDataPointIndexInBase( const unsigned& idata ) const {
return mydata->getDataPointIndexInBase( idata );
}
+inline
+std::string AnalysisBase::getMetricName() const {
+ return mydata->getMetricName();
+}
+
inline
double AnalysisBase::getWeight( const unsigned& idata ) const {
return mydata->getWeight( idata );
diff --git a/src/analysis/AnalysisWithDataCollection.cpp b/src/analysis/AnalysisWithDataCollection.cpp
index 1d3586edca0cb492294a2a2219eb75a838517fd2..efb2ae8face9ebdbfb725ffa4c0ca3f69503d6f6 100644
--- a/src/analysis/AnalysisWithDataCollection.cpp
+++ b/src/analysis/AnalysisWithDataCollection.cpp
@@ -66,7 +66,8 @@ old_norm(0.0)
{
if( !mydata ){
// Check if we are using the input data from another action
- std::string datastr; parse("REUSE_INPUT_DATA_FROM",datastr);
+ std::string datastr;
+ if( keywords.exists("REUSE_INPUT_DATA_FROM") ) parse("REUSE_INPUT_DATA_FROM",datastr);
if( datastr.length()>0 ) {
AnalysisWithDataCollection* checkd = plumed.getActionSet().selectWithLabel<AnalysisWithDataCollection*>( datastr );
if( !checkd) error("cannot reuse input data from action with label " + datastr + " as this does not store data");
@@ -82,55 +83,60 @@ old_norm(0.0)
for(unsigned i=0;i<getNumberOfArguments();++i) argument_names[i]=getPntrToArgument(i)->getName();
if( getNumberOfArguments()>0 ) mypdb.addArgumentNames( argument_names );
// Read in information on the metric that is being used in this analysis object
- std::string metrictmp; parse("METRIC",metrictmp);
- if( metrictmp.length()==0 ){
- metricname="EUCLIDEAN";
- } else {
- std::vector<std::string> metricwords = Tools::getWords( metrictmp );
- metricname=metricwords[0]; metricwords.erase(metricwords.begin());
- mypdb.addRemark( metricwords );
- }
- ReferenceConfiguration* checkref=metricRegister().create<ReferenceConfiguration>( metricname );
- // Check if we should read atoms
- ReferenceAtoms* hasatoms=dynamic_cast<ReferenceAtoms*>( checkref );
- if( hasatoms ){
- std::vector<AtomNumber> atom_numbers; parseAtomList("ATOMS",atom_numbers);
- if( atom_numbers.size()>0 ){
- log.printf(" monitoring positions of atoms ");
- for(unsigned i=0;i<atom_numbers.size();++i) log.printf("%d ",atom_numbers[i].serial() );
- log.printf("\n"); mypdb.addBlockEnd( atom_numbers.size() );
+ if( keywords.exists("METRIC") ){
+ std::string metrictmp; parse("METRIC",metrictmp);
+ if( metrictmp.length()==0 ){
+ metricname="EUCLIDEAN";
} else {
- std::vector<AtomNumber> tmpatoms; mypdb.addBlockEnd(0);
- for(unsigned i=1;;++i){
- parseAtomList("ATOMS",i,tmpatoms);
- if( i==1 && tmpatoms.size()==0 ) error("no atom positions have been specified in input");
- else if( tmpatoms.size()==0 ) break;
- for(unsigned j=0;j<tmpatoms.size();++j) atom_numbers.push_back( tmpatoms[j] );
- mypdb.addBlockEnd( atom_numbers.size() );
- }
+ std::vector<std::string> metricwords = Tools::getWords( metrictmp );
+ metricname=metricwords[0]; metricwords.erase(metricwords.begin());
+ mypdb.addRemark( metricwords );
+ }
+ ReferenceConfiguration* checkref=metricRegister().create<ReferenceConfiguration>( metricname );
+ // Check if we should read atoms
+ ReferenceAtoms* hasatoms=dynamic_cast<ReferenceAtoms*>( checkref );
+ if( hasatoms ){
+ std::vector<AtomNumber> atom_numbers; parseAtomList("ATOMS",atom_numbers);
+ if( atom_numbers.size()>0 ){
+ log.printf(" monitoring positions of atoms ");
+ for(unsigned i=0;i<atom_numbers.size();++i) log.printf("%d ",atom_numbers[i].serial() );
+ log.printf("\n"); mypdb.addBlockEnd( atom_numbers.size() );
+ } else {
+ std::vector<AtomNumber> tmpatoms; mypdb.addBlockEnd(0);
+ for(unsigned i=1;;++i){
+ parseAtomList("ATOMS",i,tmpatoms);
+ if( i==1 && tmpatoms.size()==0 ) error("no atom positions have been specified in input");
+ else if( tmpatoms.size()==0 ) break;
+ for(unsigned j=0;j<tmpatoms.size();++j) atom_numbers.push_back( tmpatoms[j] );
+ mypdb.addBlockEnd( atom_numbers.size() );
+ }
+ }
+ requestAtoms(atom_numbers); mypdb.setAtomNumbers( atom_numbers );
}
- requestAtoms(atom_numbers); mypdb.setAtomNumbers( atom_numbers );
+ // Check if we should read arguments
+ ReferenceArguments* hasargs=dynamic_cast<ReferenceArguments*>( checkref );
+ if( !hasargs && getNumberOfArguments()!=0 ) error("use of arguments with metric type " + metricname + " is invalid");
+ if( keywords.exists("ARG") && hasargs && getNumberOfArguments()==0 ) error("no arguments have been specified in input");
+ if( hasatoms && hasargs ) error("currently dependencies break if you have both arguments and atoms"); // Not sure if this is really a problem anymore
+ // And delte the fake reference we created
+ delete checkref;
+ log.printf(" storing data as %s type reference objects \n",metricname.c_str() );
+ } else {
+ metricname="";
}
- // Check if we should read arguments
- ReferenceArguments* hasargs=dynamic_cast<ReferenceArguments*>( checkref );
- if( !hasargs && getNumberOfArguments()!=0 ) error("use of arguments with metric type " + metricname + " is invalid");
- if( hasargs && getNumberOfArguments()==0 ) error("no arguments have been specified in input");
- if( hasatoms && hasargs ) error("currently dependencies break if you have both arguments and atoms"); // Not sure if this is really a problem anymore
- // And delte the fake reference we created
- delete checkref;
- log.printf(" storing data as %s type reference objects \n",metricname.c_str() );
// Read in the information about how often to run the analysis (storage is read in in ActionPilot.cpp)
- parseFlag("USE_ALL_DATA",use_all_data);
+ if( keywords.exists("USE_ALL_DATA") ) parseFlag("USE_ALL_DATA",use_all_data);
if(!use_all_data){
- parse("RUN",freq);
+ if( keywords.exists("RUN") ) parse("RUN",freq);
// Setup everything given the ammount of data that we will have in each analysis
if( freq%getStride()!= 0 ) error("Frequncy of running is not a multiple of the stride");
unsigned ndata=freq/getStride(); data.resize(ndata); logweights.resize( ndata );
for(unsigned i=0;i<ndata;++i) data[i]=metricRegister().create<ReferenceConfiguration>( metricname );
log.printf(" running analysis every %u steps\n",freq);
// Check if we are doing block averaging
- parseFlag("NOMEMORY",nomemory);
+ nomemory=false;
+ if( keywords.exists("NOMEMORY") ) parseFlag("NOMEMORY",nomemory);
if(nomemory) log.printf(" doing block averaging and analysing each portion of trajectory separately\n");
} else {
log.printf(" analysing all data in trajectory\n");
@@ -139,7 +145,8 @@ old_norm(0.0)
// Read in stuff for reweighting of trajectories
// Reweighting for biases
- bool dobias; parseFlag("REWEIGHT_BIAS",dobias);
+ bool dobias;
+ if( keywords.exists("REWEIGHT_BIAS") ) parseFlag("REWEIGHT_BIAS",dobias);
if( dobias ){
std::vector<ActionWithValue*> all=plumed.getActionSet().select<ActionWithValue*>();
if( all.empty() ) error("your input file is not telling plumed to calculate anything");
@@ -159,19 +166,21 @@ old_norm(0.0)
}
// Reweighting for temperatures
- rtemp=0; parse("REWEIGHT_TEMP",rtemp);
+ rtemp=0;
+ if( keywords.exists("REWEIGHT_TEMP") ) parse("REWEIGHT_TEMP",rtemp);
if( rtemp!=0 ){
rtemp*=plumed.getAtoms().getKBoltzmann();
log.printf(" reweighting simulation to probabilities at temperature %f\n",rtemp);
}
// Now retrieve the temperature in the simulation
- simtemp=0; parse("TEMP",simtemp);
+ simtemp=0;
+ if( keywords.exists("TEMP") ) parse("TEMP",simtemp);
if(simtemp>0) simtemp*=plumed.getAtoms().getKBoltzmann();
else simtemp=plumed.getAtoms().getKbT();
if(simtemp==0 && (rtemp!=0 || !biases.empty()) ) error("The MD engine does not pass the temperature to plumed so you have to specify it using TEMP");
// Check if a check point is required (this should be got rid of at some point when we have proper checkpointing) GAT
- parseFlag("WRITE_CHECKPOINT",write_chq);
+ if( keywords.exists("WRITE_CHECKPOINT") ) parseFlag("WRITE_CHECKPOINT",write_chq);
std::string filename = getName() + "_" + getLabel() + ".chkpnt";
if( write_chq ) rfile.link(*this);
if( getRestart() ){
@@ -202,13 +211,14 @@ AnalysisWithDataCollection::~AnalysisWithDataCollection(){
void AnalysisWithDataCollection::readCheckPointFile( const std::string& filename ){
- FILE* fp=fopen(filename.c_str(),"r"); double tstep, oldtstep;
+ FILE* fp=fopen(filename.c_str(),"r"); double tstep, oldtstep; bool empty=(data.size()==0);
if(fp!=NULL){
bool do_read=true, first=true;
while (do_read) {
PDB tpdb;
do_read=tpdb.readFromFilepointer(fp,plumed.getAtoms().usingNaturalUnits(),0.1/atoms.getUnits().getLength());
if(do_read){
+ if( empty ) data.push_back( metricRegister().create<ReferenceConfiguration>( metricname ) ); logweights.push_back(0);
data[idata]->set( tpdb );
data[idata]->parse("TIME",tstep);
if( !first && ((tstep-oldtstep) - getStride()*plumed.getAtoms().getTimeStep())>plumed.getAtoms().getTimeStep() ){
@@ -218,7 +228,7 @@ void AnalysisWithDataCollection::readCheckPointFile( const std::string& filename
data[idata]->parse("OLD_NORM",old_norm);
data[idata]->checkRead();
idata++; first=false; oldtstep=tstep;
- } else{
+ } else {
break;
}
}
diff --git a/src/analysis/AnalysisWithDataCollection.h b/src/analysis/AnalysisWithDataCollection.h
index 97ec59d8eceafc916a77b028a01fbef7b0dc61a0..97e2ae74c668858408957b2d14244593414d37ee 100644
--- a/src/analysis/AnalysisWithDataCollection.h
+++ b/src/analysis/AnalysisWithDataCollection.h
@@ -60,10 +60,10 @@ private:
std::string metricname;
/// The checkpoint file --- really I would like to get rid of this and have some universal mechanism and a single file GT
OFile rfile;
-/// Read the checkpoint file
- void readCheckPointFile( const std::string& filename );
/// Perform the analysis -- we have a funciton as it is called from both runFinalJobs() and upate()
void runAnalysis();
+/// Read the checkpoint file (this is used to read the nodes in readDissimilarityMatrix)
+ void readCheckPointFile( const std::string& filename );
protected:
/// Return the temperature (used by Histogram)
double getTemp() const { return simtemp; }
@@ -77,6 +77,8 @@ public:
virtual unsigned getNumberOfDataPoints() const ;
/// Return the index of the data point in the base class
virtual unsigned getDataPointIndexInBase( const unsigned& idata ) const ;
+/// Get the name of the metric we are using
+ virtual std::string getMetricName() const ;
/// Return the weight of the ith point
virtual double getWeight( const unsigned& idata ) const ;
/// Are we using memory in this calculation this affects the weights
@@ -107,6 +109,13 @@ unsigned AnalysisWithDataCollection::getNumberOfDataPoints() const {
return AnalysisBase::getNumberOfDataPoints();
}
+inline
+std::string AnalysisWithDataCollection::getMetricName() const {
+ if( !mydata ) return metricname;
+ return AnalysisBase::getMetricName();
+}
+
+
inline
unsigned AnalysisWithDataCollection::getDataPointIndexInBase( const unsigned& idata ) const {
if( !mydata ) return idata;
diff --git a/src/analysis/OutputPDBFile.cpp b/src/analysis/OutputPDBFile.cpp
index ae0fa1db6793b72013851a0b3249f737e03357dd..5cdc83e528c96bbac5710a1965a9a81dcc4cebcd 100644
--- a/src/analysis/OutputPDBFile.cpp
+++ b/src/analysis/OutputPDBFile.cpp
@@ -77,7 +77,7 @@ fmt("%f")
void OutputPDBFile::performAnalysis(){
// Output the embedding in plumed pdb format
OFile afile; afile.link(*this); afile.setBackupString("analysis"); std::size_t psign=fmt.find("%");
- afile.open( filename.c_str() ); std::string descr="REMARK WEIGHT=%-" + fmt.substr(psign+1) + "\n";
+ afile.open( filename.c_str() ); std::string descr="REMARK WEIGHT=%-" + fmt.substr(psign+1) + " TYPE=" + getMetricName() + "\n";
for(unsigned j=0;j<getNumberOfDataPoints();++j){
afile.printf("DESCRIPTION: analysis data from calculation done at time %f \n",getLabel().c_str(),getTime() );
afile.printf(descr.c_str(),getWeight(j) );
diff --git a/src/tools/Keywords.cpp b/src/tools/Keywords.cpp
index 255a8cb0ec86f2faa4acd374df190c6103b6c424..40dc41274eadb27c548399900b492415f76b90ee 100644
--- a/src/tools/Keywords.cpp
+++ b/src/tools/Keywords.cpp
@@ -407,19 +407,25 @@ void Keywords::print_html() const {
for(unsigned i=0;i<keys.size();++i){
if ( (types.find(keys[i])->second).isFlag() ) print_html_item( keys[i] );
}
- std::cout<<"\n";
+ } else {
+ nkeys=0;
+ for(unsigned i=0;i<keys.size();++i){
+ if ( (types.find(keys[i])->second).isOptional() ) nkeys++;
+ }
+ if( nkeys>0 ){
+ if(isaction) std::cout<<"\\par Options\n\n";
+ else std::cout<<"\\par The following options are available\n\n";
+ std::cout<<" <table align=center frame=void width=95%% cellpadding=5%%> \n";
+ }
}
- std::cout<<"</table>\n\n";
nkeys=0;
for(unsigned i=0;i<keys.size();++i){
if ( (types.find(keys[i])->second).isOptional() ) nkeys++;
}
if( nkeys>0 ){
- std::cout<<" <table align=center frame=void width=95%% cellpadding=5%%> \n";
for(unsigned i=0;i<keys.size();++i){
if ( (types.find(keys[i])->second).isOptional() ) print_html_item( keys[i] );
}
- std::cout<<"\n";
}
std::cout<<"</table>\n\n";
}