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GiovanniBussiGiovanniBussi
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Merge pull request #1406 from plumed/multi-gyration-cv
Multi gyration cv
2 parents a1ea57f + c68db30 commit f6a51a0

18 files changed

Lines changed: 1789 additions & 361 deletions

‎regtest/basic/rt-gyration-massweighted/COLVAR.reference‎

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#! FIELDS time rgyr trace gtpc_3 asphericity rgyr_2
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0.000000 1.406 42.248 0.255 1.242 1.324
3+
0.050000 1.410 41.975 0.254 1.244 1.326
4+
0.100000 0.994 41.536 0.198 0.750 0.862
5+
0.150000 0.990 41.171 0.202 0.739 0.855
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0.200000 0.981 40.437 0.193 0.733 0.846

‎regtest/basic/rt-gyration-massweighted/DERIVATIVES0.reference‎

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#! FIELDS time parameter rgyr rgyrdn
2+
0.000000 0 -0.0401 -0.0401
3+
0.000000 1 -0.1722 -0.1722
4+
0.000000 2 -0.0330 -0.0330
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0.000000 3 0.1048 0.1048
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0.000000 4 -0.0788 -0.0788
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0.000000 5 -0.0619 -0.0619
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0.000000 6 -0.0726 -0.0726
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0.000000 7 -0.0938 -0.0938
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0.000000 8 0.1275 0.1275
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0.000000 9 -0.0254 -0.0254
12+
0.000000 10 0.1436 0.1436
13+
0.000000 11 -0.0174 -0.0174
14+
0.000000 12 0.0333 0.0333
15+
0.000000 13 0.2013 0.2013
16+
0.000000 14 -0.0152 -0.0152
17+
0.000000 15 -0.1141 -0.1141
18+
0.000000 16 -0.0843 -0.0843
19+
0.000000 17 0.0621 0.0621
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0.000000 18 -0.0843 -0.0843
21+
0.000000 19 -1.1890 -1.1890
22+
0.000000 20 0.0665 0.0665
23+
0.000000 21 0.0621 0.0621
24+
0.000000 22 0.0665 0.0665
25+
0.000000 23 -0.1033 -0.1033
26+
0.050000 0 -0.0387 -0.0387
27+
0.050000 1 -0.1718 -0.1718
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0.050000 2 -0.0321 -0.0321
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0.050000 3 0.1054 0.1054
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0.050000 4 -0.0813 -0.0813
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0.050000 5 -0.0662 -0.0662
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0.050000 6 -0.0711 -0.0711
33+
0.050000 7 -0.0920 -0.0920
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0.050000 8 0.1257 0.1257
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0.050000 9 -0.0281 -0.0281
36+
0.050000 10 0.1433 0.1433
37+
0.050000 11 -0.0159 -0.0159
38+
0.050000 12 0.0325 0.0325
39+
0.050000 13 0.2017 0.2017
40+
0.050000 14 -0.0114 -0.0114
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0.050000 15 -0.1146 -0.1146
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0.050000 16 -0.0721 -0.0721
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0.050000 17 0.0619 0.0619
44+
0.050000 18 -0.0721 -0.0721
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0.050000 19 -1.1938 -1.1938
46+
0.050000 20 0.0494 0.0494
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0.050000 21 0.0619 0.0619
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0.050000 22 0.0494 0.0494
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0.050000 23 -0.1018 -0.1018
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0.100000 0 -0.0522 -0.0522
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0.100000 1 -0.0547 -0.0547
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0.100000 2 -0.0521 -0.0521
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0.100000 3 0.1530 0.1530
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0.100000 4 0.1515 0.1515
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0.100000 5 -0.0944 -0.0944
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0.100000 6 -0.1036 -0.1036
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0.100000 17 0.0888 0.0888
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0.150000 7 0.1905 0.1905
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0.150000 17 0.0900 0.0900
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0.150000 21 0.0900 0.0900
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0.150000 22 -0.1248 -0.1248
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0.200000 0 -0.0384 -0.0384
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0.200000 1 -0.0491 -0.0491
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0.200000 2 -0.0621 -0.0621
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0.200000 3 0.1507 0.1507
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0.200000 4 0.1480 0.1480
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0.200000 5 -0.0851 -0.0851
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0.200000 6 -0.1118 -0.1118
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0.200000 7 0.1907 0.1907
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0.200000 8 0.1829 0.1829
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0.200000 10 -0.1840 -0.1840
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0.200000 11 -0.0182 -0.0182
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0.200000 12 0.0495 0.0495
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0.200000 19 -0.6581 -0.6581
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0.200000 21 0.0915 0.0915
120+
0.200000 22 -0.1286 -0.1286
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0.200000 23 -0.1498 -0.1498

‎regtest/basic/rt-gyration-massweighted/DERIVATIVES1.reference‎

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#! FIELDS time parameter trace tracedn
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0.000000 0 -4.7408 -4.7408
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0.000000 1 -4.9819 -4.9819
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0.000000 2 -3.8983 -3.8983
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0.000000 4 13.7203 13.7203
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0.000000 5 -7.3094 -7.3094
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0.000000 6 -8.5762 -8.5762
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0.000000 7 15.7919 15.7919
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0.000000 10 -15.6731 -15.6731
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0.000000 11 -2.0607 -2.0607
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0.000000 15 -13.4774 -13.4774
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0.000000 16 -5.2336 -5.2336
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0.000000 17 7.3359 7.3359
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0.000000 18 -5.2336 -5.2336
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0.000000 19 -58.8135 -58.8135
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0.000000 20 -11.5472 -11.5472
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0.000000 21 7.3359 7.3359
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0.050000 0 -4.5885 -4.5885
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0.050000 3 12.4822 12.4822
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0.050000 8 14.8857 14.8857
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0.050000 12 3.8503 3.8503
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0.050000 21 7.3295 7.3295
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0.050000 23 -12.0548 -12.0548
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0.100000 0 -4.3574 -4.3574
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0.100000 1 -4.5668 -4.5668
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0.100000 2 -4.3485 -4.3485
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0.100000 3 12.7777 12.7777
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0.100000 5 -7.8835 -7.8835
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0.100000 6 -8.6545 -8.6545
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0.100000 7 16.0740 16.0740
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0.100000 8 15.0535 15.0535
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0.100000 9 -3.6058 -3.6058
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0.100000 11 -1.7176 -1.7176
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0.100000 12 3.8399 3.8399
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‎regtest/basic/rt-gyration-massweighted/DERIVATIVES2.reference‎

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#! FIELDS time parameter gtpc_1 gtpc_1dn
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0.000000 0 -0.0151 -0.0151
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0.000000 1 -0.1855 -0.1855
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0.000000 8 0.0075 0.0075
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0.000000 14 -0.0143 -0.0143
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0.000000 15 -0.0085 -0.0085
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0.000000 16 -0.1045 -0.1045
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0.000000 18 -0.1045 -0.1045
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0.000000 20 0.0838 0.0838
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0.000000 22 0.0838 0.0838
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0.050000 3 -0.0053 -0.0053
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0.050000 4 -0.0762 -0.0762
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0.050000 5 0.0037 0.0037
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0.050000 8 0.0054 0.0054
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0.050000 9 0.0106 0.0106
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0.050000 10 0.1530 0.1530
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0.050000 11 -0.0075 -0.0075
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0.050000 17 0.0044 0.0044
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0.050000 21 0.0044 0.0044
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0.050000 23 -0.0031 -0.0031
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0.200000 22 -0.1738 -0.1738
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