From 166609cc9e3e6de6a4843d245a5949fc51ebdba4 Mon Sep 17 00:00:00 2001 From: Gareth Tribello <gareth.tribello@gmail.com> Date: Sun, 8 Dec 2013 13:30:52 +0000 Subject: [PATCH] Added regtests for dihedral correlation --- regtest/multicolvar/rt-dihcor/Makefile | 1 + regtest/multicolvar/rt-dihcor/config | 4 + .../rt-dihcor/derivatives.reference | 286 ++++++++++++++++++ regtest/multicolvar/rt-dihcor/plumed.dat | 3 + 4 files changed, 294 insertions(+) create mode 100644 regtest/multicolvar/rt-dihcor/Makefile create mode 100644 regtest/multicolvar/rt-dihcor/config create mode 100644 regtest/multicolvar/rt-dihcor/derivatives.reference create mode 100644 regtest/multicolvar/rt-dihcor/plumed.dat diff --git a/regtest/multicolvar/rt-dihcor/Makefile b/regtest/multicolvar/rt-dihcor/Makefile new file mode 100644 index 000000000..3703b27ce --- /dev/null +++ b/regtest/multicolvar/rt-dihcor/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/multicolvar/rt-dihcor/config b/regtest/multicolvar/rt-dihcor/config new file mode 100644 index 000000000..ba8b77857 --- /dev/null +++ b/regtest/multicolvar/rt-dihcor/config @@ -0,0 +1,4 @@ +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" diff --git a/regtest/multicolvar/rt-dihcor/derivatives.reference b/regtest/multicolvar/rt-dihcor/derivatives.reference new file mode 100644 index 000000000..61df93168 --- /dev/null +++ b/regtest/multicolvar/rt-dihcor/derivatives.reference @@ -0,0 +1,286 @@ +#! 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 diff --git a/regtest/multicolvar/rt-dihcor/plumed.dat b/regtest/multicolvar/rt-dihcor/plumed.dat new file mode 100644 index 000000000..f87fb4a77 --- /dev/null +++ b/regtest/multicolvar/rt-dihcor/plumed.dat @@ -0,0 +1,3 @@ +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 -- GitLab