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Commit e0a37fed authored by carlocamilloni's avatar carlocamilloni
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CoordinationNumber: modified regtest to better check for derivatives

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regtest/multicolvar/rt-coordination-powers/derivatives.reference
+ 195
− 195
View file @ e0a37fed
#! FIELDS time parameter c1.mean c1num.mean
0.000000 0 0.3371 0.3371
0.000000 1 0.2309 0.2309
0.000000 2 0.1160 0.1160
0.000000 3 -0.3510 -0.3510
0.000000 4 0.3400 0.3400
0.000000 5 0.0247 0.0247
0.000000 6 -0.2278 -0.2278
0.000000 7 -0.3331 -0.3331
0.000000 8 0.1718 0.1718
0.000000 9 0.3076 0.3076
0.000000 10 -0.3590 -0.3590
0.000000 11 0.0586 0.0586
0.000000 12 0.3427 0.3427
0.000000 13 0.3101 0.3101
0.000000 14 -0.0220 -0.0220
0.000000 15 -0.3300 -0.3300
0.000000 16 0.2127 0.2127
0.000000 17 -0.1563 -0.1563
0.000000 18 -0.3289 -0.3289
0.000000 19 -0.3330 -0.3330
0.000000 20 -0.0762 -0.0762
0.000000 21 0.2298 0.2298
0.000000 22 -0.3172 -0.3171
0.000000 23 -0.1589 -0.1589
0.000000 24 0.2379 0.2379
0.000000 25 0.1246 0.1246
0.000000 26 -0.0916 -0.0916
0.000000 27 -0.2175 -0.2175
0.000000 28 0.1238 0.1238
0.000000 29 0.1339 0.1339
0.000000 30 1.2686 1.2686
0.000000 31 0.0008 0.0008
0.000000 32 -0.0777 -0.0777
0.000000 33 0.0008 0.0008
0.000000 34 1.1233 1.1233
0.000000 35 0.0031 0.0031
0.000000 36 -0.0777 -0.0777
0.000000 37 0.0031 0.0031
0.000000 38 2.5446 2.5446
0.005000 0 0.3287 0.3287
0.005000 1 0.2323 0.2323
0.005000 2 0.1100 0.1100
0.005000 3 -0.3587 -0.3587
0.005000 4 0.3367 0.3367
0.005000 5 0.0181 0.0181
0.005000 6 -0.2232 -0.2232
0.005000 7 -0.3296 -0.3296
0.005000 8 0.1699 0.1699
0.005000 9 0.2908 0.2908
0.005000 10 -0.3585 -0.3585
0.005000 11 0.0690 0.0690
0.005000 12 0.3444 0.3444
0.005000 13 0.2895 0.2895
0.005000 14 -0.0237 -0.0237
0.005000 15 -0.3163 -0.3163
0.005000 16 0.1948 0.1948
0.005000 17 -0.1722 -0.1722
0.005000 18 -0.3261 -0.3261
0.005000 19 -0.3198 -0.3198
0.005000 20 -0.0941 -0.0941
0.005000 21 0.2273 0.2273
0.005000 22 -0.2878 -0.2878
0.005000 23 -0.1523 -0.1523
0.005000 24 0.2355 0.2355
0.005000 25 0.1149 0.1149
0.005000 26 -0.0652 -0.0652
0.005000 27 -0.2023 -0.2023
0.005000 28 0.1276 0.1276
0.005000 29 0.1406 0.1406
0.005000 30 1.2983 1.2983
0.005000 31 0.0074 0.0074
0.005000 32 -0.0442 -0.0442
0.005000 33 0.0074 0.0074
0.005000 34 1.0616 1.0616
0.005000 35 0.0049 0.0049
0.005000 36 -0.0442 -0.0442
0.005000 37 0.0049 0.0049
0.005000 38 2.4949 2.4949
0.010000 0 0.3057 0.3057
0.010000 1 0.2219 0.2219
0.010000 2 0.1123 0.1123
0.010000 3 -0.3610 -0.3610
0.010000 4 0.3207 0.3207
0.010000 5 0.0249 0.0249
0.010000 6 -0.2431 -0.2431
0.010000 7 -0.3227 -0.3227
0.010000 8 0.1861 0.1861
0.010000 9 0.3110 0.3110
0.010000 10 -0.3230 -0.3230
0.010000 11 0.0536 0.0536
0.010000 12 0.3321 0.3321
0.010000 13 0.2460 0.2460
0.010000 14 -0.0204 -0.0204
0.010000 15 -0.3035 -0.3035
0.010000 16 0.1750 0.1750
0.010000 17 -0.1895 -0.1895
0.010000 18 -0.3215 -0.3215
0.010000 19 -0.3011 -0.3011
0.010000 20 -0.0991 -0.0991
0.010000 21 0.2342 0.2342
0.010000 22 -0.2677 -0.2677
0.010000 23 -0.1512 -0.1512
0.010000 24 0.2325 0.2325
0.010000 25 0.1200 0.1200
0.010000 26 -0.0458 -0.0458
0.010000 27 -0.1864 -0.1864
0.010000 28 0.1309 0.1309
0.010000 29 0.1290 0.1290
0.010000 30 1.3546 1.3546
0.010000 31 -0.0010 -0.0010
0.010000 32 -0.0324 -0.0324
0.010000 33 -0.0010 -0.0010
0.010000 34 0.9469 0.9469
0.010000 35 0.0118 0.0118
0.010000 36 -0.0324 -0.0324
0.010000 37 0.0118 0.0118
0.010000 38 2.4485 2.4485
0.015000 0 0.2784 0.2784
0.015000 1 0.2040 0.2040
0.015000 2 0.0909 0.0909
0.015000 3 -0.3455 -0.3455
0.015000 4 0.2867 0.2867
0.015000 5 0.0230 0.0230
0.015000 6 -0.2596 -0.2596
0.015000 7 -0.3044 -0.3044
0.015000 8 0.2036 0.2036
0.015000 9 0.3216 0.3216
0.015000 10 -0.2752 -0.2752
0.015000 11 0.0411 0.0411
0.015000 12 0.3142 0.3142
0.015000 13 0.1924 0.1924
0.015000 14 -0.0163 -0.0163
0.015000 15 -0.2939 -0.2939
0.015000 16 0.1585 0.1585
0.015000 17 -0.2068 -0.2068
0.015000 18 -0.3090 -0.3090
0.015000 19 -0.2674 -0.2674
0.015000 20 -0.0777 -0.0777
0.015000 21 0.2317 0.2317
0.015000 22 -0.2560 -0.2560
0.015000 23 -0.1327 -0.1327
0.015000 24 0.2310 0.2310
0.015000 25 0.1252 0.1252
0.015000 26 -0.0350 -0.0350
0.015000 27 -0.1689 -0.1689
0.015000 28 0.1363 0.1363
0.015000 29 0.1099 0.1099
0.015000 30 1.3937 1.3937
0.015000 31 -0.0040 -0.0040
0.015000 32 -0.0365 -0.0365
0.015000 33 -0.0040 -0.0040
0.015000 34 0.8269 0.8269
0.015000 35 -0.0103 -0.0103
0.015000 36 -0.0365 -0.0365
0.015000 37 -0.0103 -0.0103
0.015000 38 2.3510 2.3510
0.020000 0 0.2666 0.2666
0.020000 1 0.1869 0.1869
0.020000 2 0.0703 0.0703
0.020000 3 -0.3255 -0.3255
0.020000 4 0.2692 0.2692
0.020000 5 0.0102 0.0102
0.020000 6 -0.2645 -0.2645
0.020000 7 -0.2835 -0.2835
0.020000 8 0.2141 0.2141
0.020000 9 0.3166 0.3166
0.020000 10 -0.2635 -0.2635
0.020000 11 0.0653 0.0653
0.020000 12 0.3024 0.3024
0.020000 13 0.1976 0.1976
0.020000 14 -0.0355 -0.0355
0.020000 15 -0.2931 -0.2931
0.020000 16 0.1405 0.1405
0.020000 17 -0.2155 -0.2155
0.020000 18 -0.2977 -0.2977
0.020000 19 -0.2589 -0.2589
0.020000 20 -0.0579 -0.0579
0.020000 21 0.2223 0.2223
0.020000 22 -0.2595 -0.2595
0.020000 23 -0.1251 -0.1251
0.020000 24 0.2263 0.2263
0.020000 25 0.1348 0.1348
0.020000 26 -0.0242 -0.0242
0.020000 27 -0.1535 -0.1535
0.020000 28 0.1365 0.1365
0.020000 29 0.0982 0.0982
0.020000 30 1.3942 1.3942
0.020000 31 0.0116 0.0116
0.020000 32 -0.0319 -0.0319
0.020000 33 0.0116 0.0116
0.020000 34 0.8066 0.8066
0.020000 35 -0.0388 -0.0388
0.020000 36 -0.0319 -0.0319
0.020000 37 -0.0388 -0.0388
0.020000 38 2.2840 2.2840
0.000000 0 0.2576 0.2576
0.000000 1 0.1784 0.1784
0.000000 2 0.1148 0.1148
0.000000 3 -0.2848 -0.2848
0.000000 4 0.2573 0.2573
0.000000 5 0.0311 0.0311
0.000000 6 -0.1602 -0.1602
0.000000 7 -0.2576 -0.2576
0.000000 8 0.1443 0.1443
0.000000 9 0.2195 0.2195
0.000000 10 -0.2827 -0.2827
0.000000 11 0.0801 0.0801
0.000000 12 0.2542 0.2542
0.000000 13 0.2204 0.2204
0.000000 14 -0.0389 -0.0389
0.000000 15 -0.2562 -0.2562
0.000000 16 0.1441 0.1441
0.000000 17 -0.1263 -0.1263
0.000000 18 -0.2496 -0.2496
0.000000 19 -0.2380 -0.2380
0.000000 20 -0.0968 -0.0968
0.000000 21 0.1800 0.1800
0.000000 22 -0.2248 -0.2248
0.000000 23 -0.1502 -0.1502
0.000000 24 0.2051 0.2051
0.000000 25 0.0951 0.0951
0.000000 26 -0.0616 -0.0616
0.000000 27 -0.1656 -0.1656
0.000000 28 0.1078 0.1078
0.000000 29 0.1035 0.1035
0.000000 30 0.9771 0.9771
0.000000 31 -0.0025 -0.0025
0.000000 32 -0.0434 -0.0434
0.000000 33 -0.0025 -0.0025
0.000000 34 0.8416 0.8416
0.000000 35 0.0170 0.0170
0.000000 36 -0.0434 -0.0434
0.000000 37 0.0170 0.0170
0.000000 38 2.5110 2.5110
0.005000 0 0.2556 0.2556
0.005000 1 0.1841 0.1841
0.005000 2 0.1225 0.1225
0.005000 3 -0.3096 -0.3096
0.005000 4 0.2536 0.2536
0.005000 5 0.0116 0.0116
0.005000 6 -0.1518 -0.1518
0.005000 7 -0.2632 -0.2632
0.005000 8 0.1297 0.1297
0.005000 9 0.2044 0.2044
0.005000 10 -0.2823 -0.2823
0.005000 11 0.0947 0.0947
0.005000 12 0.2620 0.2620
0.005000 13 0.1952 0.1952
0.005000 14 -0.0426 -0.0426
0.005000 15 -0.2497 -0.2497
0.005000 16 0.1184 0.1184
0.005000 17 -0.1320 -0.1320
0.005000 18 -0.2566 -0.2566
0.005000 19 -0.2169 -0.2169
0.005000 20 -0.1139 -0.1139
0.005000 21 0.1797 0.1797
0.005000 22 -0.1888 -0.1888
0.005000 23 -0.1530 -0.1530
0.005000 24 0.2132 0.2132
0.005000 25 0.0817 0.0817
0.005000 26 -0.0227 -0.0227
0.005000 27 -0.1472 -0.1472
0.005000 28 0.1180 0.1180
0.005000 29 0.1056 0.1056
0.005000 30 1.0253 1.0253
0.005000 31 0.0065 0.0065
0.005000 32 0.0105 0.0105
0.005000 33 0.0065 0.0065
0.005000 34 0.7862 0.7862
0.005000 35 0.0302 0.0302
0.005000 36 0.0105 0.0105
0.005000 37 0.0302 0.0302
0.005000 38 2.4682 2.4682
0.010000 0 0.2377 0.2377
0.010000 1 0.1684 0.1684
0.010000 2 0.1429 0.1429
0.010000 3 -0.3273 -0.3273
0.010000 4 0.2339 0.2339
0.010000 5 0.0073 0.0073
0.010000 6 -0.1809 -0.1809
0.010000 7 -0.2617 -0.2617
0.010000 8 0.1499 0.1499
0.010000 9 0.2401 0.2401
0.010000 10 -0.2325 -0.2325
0.010000 11 0.0678 0.0678
0.010000 12 0.2520 0.2520
0.010000 13 0.1286 0.1286
0.010000 14 -0.0378 -0.0378
0.010000 15 -0.2463 -0.2463
0.010000 16 0.0987 0.0987
0.010000 17 -0.1384 -0.1384
0.010000 18 -0.2558 -0.2558
0.010000 19 -0.1817 -0.1817
0.010000 20 -0.1166 -0.1166
0.010000 21 0.1873 0.1873
0.010000 22 -0.1756 -0.1756
0.010000 23 -0.1491 -0.1491
0.010000 24 0.2139 0.2139
0.010000 25 0.0968 0.0968
0.010000 26 -0.0203 -0.0203
0.010000 27 -0.1205 -0.1205
0.010000 28 0.1250 0.1250
0.010000 29 0.0945 0.0945
0.010000 30 1.1005 1.1005
0.010000 31 -0.0026 -0.0026
0.010000 32 0.0195 0.0195
0.010000 33 -0.0026 -0.0026
0.010000 34 0.6764 0.6764
0.010000 35 0.0390 0.0390
0.010000 36 0.0195 0.0195
0.010000 37 0.0390 0.0390
0.010000 38 2.4056 2.4056
0.015000 0 0.2201 0.2201
0.015000 1 0.1468 0.1468
0.015000 2 0.1232 0.1232
0.015000 3 -0.3255 -0.3255
0.015000 4 0.1931 0.1931
0.015000 5 -0.0015 -0.0015
0.015000 6 -0.2162 -0.2162
0.015000 7 -0.2551 -0.2551
0.015000 8 0.1767 0.1767
0.015000 9 0.2721 0.2721
0.015000 10 -0.1773 -0.1773
0.015000 11 0.0444 0.0444
0.015000 12 0.2404 0.2404
0.015000 13 0.0659 0.0659
0.015000 14 -0.0348 -0.0348
0.015000 15 -0.2492 -0.2492
0.015000 16 0.0911 0.0911
0.015000 17 -0.1519 -0.1519
0.015000 18 -0.2516 -0.2516
0.015000 19 -0.1356 -0.1356
0.015000 20 -0.0847 -0.0847
0.015000 21 0.1922 0.1922
0.015000 22 -0.1733 -0.1733
0.015000 23 -0.1152 -0.1152
0.015000 24 0.2141 0.2141
0.015000 25 0.1112 0.1112
0.015000 26 -0.0339 -0.0339
0.015000 27 -0.0963 -0.0963
0.015000 28 0.1333 0.1333
0.015000 29 0.0776 0.0776
0.015000 30 1.1799 1.1799
0.015000 31 -0.0010 -0.0010
0.015000 32 -0.0029 -0.0029
0.015000 33 -0.0010 -0.0010
0.015000 34 0.5770 0.5770
0.015000 35 -0.0037 -0.0037
0.015000 36 -0.0029 -0.0029
0.015000 37 -0.0037 -0.0037
0.015000 38 2.2992 2.2992
0.020000 0 0.2204 0.2204
0.020000 1 0.1243 0.1243
0.020000 2 0.0996 0.0996
0.020000 3 -0.3153 -0.3153
0.020000 4 0.1757 0.1757
0.020000 5 -0.0146 -0.0146
0.020000 6 -0.2366 -0.2366
0.020000 7 -0.2451 -0.2451
0.020000 8 0.1915 0.1915
0.020000 9 0.2832 0.2832
0.020000 10 -0.1666 -0.1666
0.020000 11 0.0758 0.0758
0.020000 12 0.2393 0.2393
0.020000 13 0.0789 0.0789
0.020000 14 -0.0617 -0.0617
0.020000 15 -0.2540 -0.2540
0.020000 16 0.0820 0.0820
0.020000 17 -0.1645 -0.1645
0.020000 18 -0.2546 -0.2546
0.020000 19 -0.1308 -0.1308
0.020000 20 -0.0623 -0.0623
0.020000 21 0.1886 0.1886
0.020000 22 -0.1836 -0.1836
0.020000 23 -0.1014 -0.1014
0.020000 24 0.2077 0.2077
0.020000 25 0.1270 0.1270
0.020000 26 -0.0371 -0.0371
0.020000 27 -0.0787 -0.0787
0.020000 28 0.1383 0.1383
0.020000 29 0.0747 0.0747
0.020000 30 1.2233 1.2233
0.020000 31 0.0214 0.0214
0.020000 32 -0.0092 -0.0092
0.020000 33 0.0214 0.0214
0.020000 34 0.5735 0.5735
0.020000 35 -0.0503 -0.0503
0.020000 36 -0.0092 -0.0092
0.020000 37 -0.0503 -0.0503
0.020000 38 2.2551 2.2551
regtest/multicolvar/rt-coordination-powers/plumed.dat
+ 2
− 2
View file @ e0a37fed
COORDINATIONNUMBER SPECIES=1-10 R_0=1 R_POWER=2 LABEL=c1 MEAN
COORDINATIONNUMBER SPECIES=1-10 R_0=1 NUMERICAL_DERIVATIVES R_POWER=2 LABEL=c1num MEAN
COORDINATIONNUMBER SPECIES=1-10 R_0=1 R_POWER=3 LABEL=c1 MEAN
COORDINATIONNUMBER SPECIES=1-10 R_0=1 NUMERICAL_DERIVATIVES R_POWER=3 LABEL=c1num MEAN
DUMPDERIVATIVES ARG=c1.*,c1num.* STRIDE=1 FILE=derivatives FMT=%8.4f
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