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Commit 166609cc authored by Gareth Tribello's avatar Gareth Tribello
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Added regtests for dihedral correlation

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regtest/multicolvar/rt-dihcor/Makefile 0 → 100644
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View file @ 166609cc
include ../../scripts/test.make
regtest/multicolvar/rt-dihcor/config 0 → 100644
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type=driver
# this is to test a different name
arg="--plumed plumed.dat --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f"
extra_files="../../trajectories/trajectory.xyz"
regtest/multicolvar/rt-dihcor/derivatives.reference 0 → 100644
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View file @ 166609cc
#! FIELDS time parameter c1 c1num
0.000000 0 -0.1041 -0.1041
0.000000 1 0.1044 0.1044
0.000000 2 0.0357 0.0357
0.000000 3 -0.1213 -0.1213
0.000000 4 -0.1363 -0.1363
0.000000 5 -0.0436 -0.0436
0.000000 6 0.5638 0.5638
0.000000 7 0.0959 0.0959
0.000000 8 0.0251 0.0251
0.000000 9 -0.3384 -0.3384
0.000000 10 -0.0641 -0.0641
0.000000 11 -0.0172 -0.0172
0.000000 12 0.1046 0.1046
0.000000 13 0.0958 0.0958
0.000000 14 -0.0924 -0.0924
0.000000 15 -0.0580 -0.0580
0.000000 16 0.0011 0.0011
0.000000 17 0.0545 0.0545
0.000000 18 -0.0229 -0.0229
0.000000 19 -0.1796 -0.1796
0.000000 20 0.0106 0.0106
0.000000 21 -0.0238 -0.0238
0.000000 22 0.0828 0.0828
0.000000 23 0.0273 0.0273
0.000000 24 0.2318 0.2318
0.000000 25 0.2122 0.2122
0.000000 26 -0.2047 -0.2047
0.000000 27 -0.1284 -0.1284
0.000000 28 0.0023 0.0023
0.000000 29 0.1207 0.1207
0.000000 30 -0.0508 -0.0508
0.000000 31 -0.3979 -0.3979
0.000000 32 0.0235 0.0235
0.000000 33 -0.0526 -0.0526
0.000000 34 0.1833 0.1833
0.000000 35 0.0606 0.0606
0.000000 36 -0.1939 -0.1939
0.000000 37 -0.2698 -0.2698
0.000000 38 0.2272 0.2272
0.000000 39 0.2757 0.2757
0.000000 40 0.3202 0.3202
0.000000 41 -0.3184 -0.3184
0.000000 42 -0.0357 -0.0357
0.000000 43 0.1389 0.1389
0.000000 44 0.0283 0.0283
0.000000 45 -0.0461 -0.0461
0.000000 46 -0.1893 -0.1893
0.000000 47 0.0630 0.0630
0.000000 48 -0.3333 -0.3333
0.000000 49 0.2108 0.2108
0.000000 50 0.2426 0.2426
0.000000 51 0.2108 0.2108
0.000000 52 0.5382 0.5382
0.000000 53 -0.0342 -0.0342
0.000000 54 0.2426 0.2426
0.000000 55 -0.0342 -0.0342
0.000000 56 -0.2049 -0.2049
0.005000 0 -0.0551 -0.0551
0.005000 1 0.0557 0.0557
0.005000 2 0.0186 0.0186
0.005000 3 -0.0765 -0.0765
0.005000 4 -0.0907 -0.0907
0.005000 5 -0.0288 -0.0288
0.005000 6 0.3224 0.3224
0.005000 7 0.0940 0.0940
0.005000 8 0.0278 0.0278
0.005000 9 -0.1908 -0.1908
0.005000 10 -0.0590 -0.0590
0.005000 11 -0.0175 -0.0175
0.005000 12 0.0568 0.0568
0.005000 13 0.0532 0.0532
0.005000 14 -0.0489 -0.0489
0.005000 15 -0.0268 -0.0268
0.005000 16 0.0007 0.0007
0.005000 17 0.0254 0.0254
0.005000 18 -0.0193 -0.0193
0.005000 19 -0.0982 -0.0982
0.005000 20 0.0092 0.0092
0.005000 21 -0.0107 -0.0107
0.005000 22 0.0443 0.0443
0.005000 23 0.0142 0.0142
0.005000 24 0.2388 0.2388
0.005000 25 0.2235 0.2235
0.005000 26 -0.2053 -0.2053
0.005000 27 -0.1125 -0.1125
0.005000 28 0.0030 0.0030
0.005000 29 0.1067 0.1067
0.005000 30 -0.0813 -0.0813
0.005000 31 -0.4125 -0.4125
0.005000 32 0.0388 0.0388
0.005000 33 -0.0450 -0.0450
0.005000 34 0.1860 0.1860
0.005000 35 0.0598 0.0598
0.005000 36 -0.1526 -0.1526
0.005000 37 -0.3296 -0.3296
0.005000 38 0.2329 0.2329
0.005000 39 0.2213 0.2213
0.005000 40 0.4168 0.4168
0.005000 41 -0.3274 -0.3274
0.005000 42 -0.0374 -0.0374
0.005000 43 0.1117 0.1117
0.005000 44 0.0248 0.0248
0.005000 45 -0.0313 -0.0313
0.005000 46 -0.1988 -0.1988
0.005000 47 0.0697 0.0697
0.005000 48 -0.2387 -0.2387
0.005000 49 0.1850 0.1850
0.005000 50 0.1887 0.1887
0.005000 51 0.1850 0.1850
0.005000 52 0.4202 0.4202
0.005000 53 -0.0472 -0.0472
0.005000 54 0.1887 0.1887
0.005000 55 -0.0472 -0.0472
0.005000 56 -0.1814 -0.1814
0.010000 0 0.0162 0.0162
0.010000 1 -0.0173 -0.0173
0.010000 2 -0.0054 -0.0054
0.010000 3 0.0257 0.0257
0.010000 4 0.0370 0.0370
0.010000 5 0.0114 0.0114
0.010000 6 -0.1021 -0.1021
0.010000 7 -0.0506 -0.0506
0.010000 8 -0.0155 -0.0155
0.010000 9 0.0603 0.0603
0.010000 10 0.0309 0.0309
0.010000 11 0.0094 0.0094
0.010000 12 -0.0165 -0.0165
0.010000 13 -0.0176 -0.0176
0.010000 14 0.0154 0.0154
0.010000 15 0.0063 0.0063
0.010000 16 0.0009 0.0009
0.010000 17 -0.0064 -0.0064
0.010000 18 0.0072 0.0072
0.010000 19 0.0296 0.0296
0.010000 20 -0.0050 -0.0050
0.010000 21 0.0030 0.0030
0.010000 22 -0.0129 -0.0129
0.010000 23 -0.0041 -0.0041
0.010000 24 0.2365 0.2365
0.010000 25 0.2535 0.2535
0.010000 26 -0.2220 -0.2220
0.010000 27 -0.0907 -0.0907
0.010000 28 -0.0127 -0.0127
0.010000 29 0.0917 0.0917
0.010000 30 -0.1030 -0.1030
0.010000 31 -0.4260 -0.4260
0.010000 32 0.0720 0.0720
0.010000 33 -0.0429 -0.0429
0.010000 34 0.1852 0.1852
0.010000 35 0.0583 0.0583
0.010000 36 -0.1190 -0.1190
0.010000 37 -0.3806 -0.3806
0.010000 38 0.2273 0.2273
0.010000 39 0.1639 0.1639
0.010000 40 0.4814 0.4814
0.010000 41 -0.3042 -0.3042
0.010000 42 -0.0163 -0.0163
0.010000 43 0.1072 0.1072
0.010000 44 -0.0020 -0.0020
0.010000 45 -0.0287 -0.0287
0.010000 46 -0.2080 -0.2080
0.010000 47 0.0789 0.0789
0.010000 48 -0.0929 -0.0929
0.010000 49 0.1000 0.1000
0.010000 50 0.1338 0.1338
0.010000 51 0.1000 0.1000
0.010000 52 0.2519 0.2519
0.010000 53 -0.0733 -0.0733
0.010000 54 0.1338 0.1338
0.010000 55 -0.0733 -0.0733
0.010000 56 -0.1589 -0.1589
0.015000 0 0.1023 0.1023
0.015000 1 -0.1201 -0.1201
0.015000 2 -0.0333 -0.0333
0.015000 3 0.1587 0.1587
0.015000 4 0.3507 0.3507
0.015000 5 0.1013 0.1013
0.015000 6 -0.6418 -0.6418
0.015000 7 -0.5893 -0.5893
0.015000 8 -0.1736 -0.1736
0.015000 9 0.3809 0.3809
0.015000 10 0.3588 0.3588
0.015000 11 0.1056 0.1056
0.015000 12 -0.1076 -0.1076
0.015000 13 -0.1292 -0.1292
0.015000 14 0.1119 0.1119
0.015000 15 0.0303 0.0303
0.015000 16 0.0107 0.0107
0.015000 17 -0.0331 -0.0331
0.015000 18 0.0590 0.0590
0.015000 19 0.2015 0.2015
0.015000 20 -0.0529 -0.0529
0.015000 21 0.0184 0.0184
0.015000 22 -0.0830 -0.0830
0.015000 23 -0.0259 -0.0259
0.015000 24 0.2365 0.2365
0.015000 25 0.2839 0.2839
0.015000 26 -0.2460 -0.2460
0.015000 27 -0.0665 -0.0665
0.015000 28 -0.0235 -0.0235
0.015000 29 0.0728 0.0728
0.015000 30 -0.1295 -0.1295
0.015000 31 -0.4427 -0.4427
0.015000 32 0.1163 0.1163
0.015000 33 -0.0404 -0.0404
0.015000 34 0.1823 0.1823
0.015000 35 0.0568 0.0568
0.015000 36 -0.1110 -0.1110
0.015000 37 -0.4001 -0.4001
0.015000 38 0.2118 0.2118
0.015000 39 0.1419 0.1419
0.015000 40 0.4957 0.4957
0.015000 41 -0.2685 -0.2685
0.015000 42 0.0076 0.0076
0.015000 43 0.1124 0.1124
0.015000 44 -0.0269 -0.0269
0.015000 45 -0.0385 -0.0385
0.015000 46 -0.2080 -0.2080
0.015000 47 0.0836 0.0836
0.015000 48 0.1324 0.1324
0.015000 49 0.0366 0.0366
0.015000 50 0.0786 0.0786
0.015000 51 0.0366 0.0366
0.015000 52 -0.0185 -0.0185
0.015000 53 -0.0943 -0.0943
0.015000 54 0.0786 0.0786
0.015000 55 -0.0943 -0.0943
0.015000 56 -0.1139 -0.1139
0.020000 0 0.1634 0.1634
0.020000 1 -0.2067 -0.2067
0.020000 2 -0.0509 -0.0509
0.020000 3 0.1311 0.1311
0.020000 4 0.7385 0.7385
0.020000 5 0.1960 0.1960
0.020000 6 -0.7194 -0.7194
0.020000 7 -1.3637 -1.3637
0.020000 8 -0.3712 -0.3712
0.020000 9 0.4249 0.4249
0.020000 10 0.8318 0.8318
0.020000 11 0.2261 0.2261
0.020000 12 -0.1790 -0.1790
0.020000 13 -0.2167 -0.2167
0.020000 14 0.1980 0.1980
0.020000 15 0.0402 0.0402
0.020000 16 0.0169 0.0169
0.020000 17 -0.0463 -0.0463
0.020000 18 0.1079 0.1079
0.020000 19 0.3350 0.3350
0.020000 20 -0.1075 -0.1075
0.020000 21 0.0309 0.0309
0.020000 22 -0.1351 -0.1351
0.020000 23 -0.0443 -0.0443
0.020000 24 0.2359 0.2359
0.020000 25 0.2856 0.2856
0.020000 26 -0.2610 -0.2610
0.020000 27 -0.0529 -0.0529
0.020000 28 -0.0223 -0.0223
0.020000 29 0.0610 0.0610
0.020000 30 -0.1422 -0.1422
0.020000 31 -0.4415 -0.4415
0.020000 32 0.1417 0.1417
0.020000 33 -0.0408 -0.0408
0.020000 34 0.1781 0.1781
0.020000 35 0.0583 0.0583
0.020000 36 -0.1347 -0.1347
0.020000 37 -0.3875 -0.3875
0.020000 38 0.2094 0.2094
0.020000 39 0.1662 0.1662
0.020000 40 0.4698 0.4698
0.020000 41 -0.2581 -0.2581
0.020000 42 0.0211 0.0211
0.020000 43 0.1232 0.1232
0.020000 44 -0.0349 -0.0349
0.020000 45 -0.0526 -0.0526
0.020000 46 -0.2054 -0.2054
0.020000 47 0.0836 0.0836
0.020000 48 0.2775 0.2775
0.020000 49 0.0663 0.0663
0.020000 50 0.0517 0.0517
0.020000 51 0.0663 0.0663
0.020000 52 -0.2228 -0.2228
0.020000 53 -0.0706 -0.0706
0.020000 54 0.0517 0.0517
0.020000 55 -0.0706 -0.0706
0.020000 56 -0.0547 -0.0547
regtest/multicolvar/rt-dihcor/plumed.dat 0 → 100644
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DIHCOR ATOMS1=1,3,6,10,2,4,7,9 ATOMS2=2,4,7,9,5,8,11,13 LABEL=c1
DIHCOR ATOMS1=1,3,6,10,2,4,7,9 ATOMS2=2,4,7,9,5,8,11,13 NUMERICAL_DERIVATIVES LABEL=c1num
DUMPDERIVATIVES ARG=c1.*,c1num.* STRIDE=1 FILE=derivatives FMT=%8.4f
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