From 3db258eeab55301c58afcec2d0f80f8c0ce51c80 Mon Sep 17 00:00:00 2001 From: davidebr <davide.branduardi@gmail.com> Date: Mon, 19 Nov 2012 16:09:34 +0100 Subject: [PATCH] Now PROPERTYMAP instead of ISOMAP and regtests for Pathstuff oneliner --- regtest/rt39/Makefile | 13 + regtest/rt39/RMSD_MATRIX | 1764 ++ regtest/rt39/all.pdb | 1 + regtest/rt39/colvar.reference | 547 + regtest/rt39/config | 2 + regtest/rt39/deriv.reference | 26209 ++++++++++++++++ regtest/rt39/diala_traj_nm.xyz | 1 + regtest/rt39/plumed.dat | 4 + regtest/rt39/test_distances.tcl | 29 + regtest/rt40/Makefile | 13 + regtest/rt40/colvar.reference | 547 + regtest/rt40/config | 2 + regtest/rt40/deriv.reference | 26209 ++++++++++++++++ regtest/rt40/plumed.dat | 4 + regtest/trajectories/diala_traj_nm.xyz | 1092 +- src/Action.h | 4 +- src/ColvarPathMSD.cpp | 4 +- src/ColvarPathMSDBase.cpp | 31 +- src/ColvarPathMSDBase.h | 2 +- ...ColvarIsoMap.cpp => ColvarPropertyMap.cpp} | 49 +- src/RMSD.h | 2 +- user-doc/bibliography.bib | 12 + 22 files changed, 55966 insertions(+), 575 deletions(-) create mode 100644 regtest/rt39/Makefile create mode 100644 regtest/rt39/RMSD_MATRIX create mode 120000 regtest/rt39/all.pdb create mode 100644 regtest/rt39/colvar.reference create mode 100644 regtest/rt39/config create mode 100644 regtest/rt39/deriv.reference create mode 120000 regtest/rt39/diala_traj_nm.xyz create mode 100644 regtest/rt39/plumed.dat create mode 100644 regtest/rt39/test_distances.tcl create mode 100644 regtest/rt40/Makefile create mode 100644 regtest/rt40/colvar.reference create mode 100644 regtest/rt40/config create mode 100644 regtest/rt40/deriv.reference create mode 100644 regtest/rt40/plumed.dat rename src/{ColvarIsoMap.cpp => ColvarPropertyMap.cpp} (61%) diff --git a/regtest/rt39/Makefile b/regtest/rt39/Makefile new file mode 100644 index 000000000..e243f28ec --- /dev/null +++ b/regtest/rt39/Makefile @@ -0,0 +1,13 @@ + +test: + ../scripts/run + +reset: + ../scripts/reset + +clean: + rm -fr tmp/ report.txt + +valgrind: + ../scripts/run --valgrind + diff --git a/regtest/rt39/RMSD_MATRIX b/regtest/rt39/RMSD_MATRIX new file mode 100644 index 000000000..4d9f56545 --- /dev/null +++ b/regtest/rt39/RMSD_MATRIX @@ -0,0 +1,1764 @@ + 1 1 0. + 1 2 0.053113755389088274 + 1 3 0.10849390623742407 + 1 4 0.16528421072696314 + 1 5 0.2205181355990746 + 1 6 0.27747037911996786 + 1 7 0.33126918935944405 + 1 8 0.3867279074131675 + 1 9 0.442195296572863 + 1 10 0.49726446966093063 + 1 11 0.5511631279208465 + 1 12 0.6036527548559854 + 1 13 0.6560196742877148 + 1 14 0.707258571801672 + 1 15 0.7583472715089857 + 1 16 0.8052540572715309 + 1 17 0.8458044223069054 + 1 18 0.8741904124657884 + 1 19 0.893559230900788 + 1 20 0.9071329278166695 + 1 21 0.9314257989416117 + 1 22 0.9509273608001567 + 1 23 0.9741146660169708 + 1 24 0.9956382672202702 + 1 25 1.0217521479865144 + 1 26 1.0493930606191229 + 1 27 1.0783003974530665 + 1 28 1.1051387488814812 + 1 29 1.133457760175441 + 1 30 1.140368068979322 + 1 31 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32.4482 0.0001 32.4482 0.0001 + 102.750000 32.8988 0.0001 32.8988 0.0001 + 103.000000 32.6250 0.0001 32.6250 0.0001 + 103.250000 31.8492 0.0001 31.8492 0.0001 + 103.500000 33.2489 0.0001 33.2489 0.0001 + 103.750000 31.5151 0.0001 31.5151 0.0001 + 104.000000 35.1123 0.0001 34.9958 0.0001 + 104.250000 33.5786 0.0000 33.5786 0.0000 + 104.500000 33.3743 0.0000 33.3743 0.0000 + 104.750000 32.8565 0.0001 32.8565 0.0001 + 105.000000 33.3878 0.0000 33.3878 0.0000 + 105.250000 33.5407 0.0001 33.5407 0.0001 + 105.500000 33.5782 0.0001 33.5782 0.0001 + 105.750000 33.4424 0.0001 33.4424 0.0001 + 106.000000 33.5877 0.0000 33.5877 0.0000 + 106.250000 33.6673 0.0001 33.6673 0.0001 + 106.500000 33.4228 0.0001 33.4228 0.0001 + 106.750000 34.7414 0.0001 34.7414 0.0001 + 107.000000 33.3332 0.0001 33.3332 0.0001 + 107.250000 35.0870 0.0001 35.0870 0.0001 + 107.500000 33.5445 0.0001 33.5445 0.0001 + 107.750000 33.5552 0.0000 33.5552 0.0000 + 108.000000 33.3770 0.0000 33.3770 0.0000 + 108.250000 32.8967 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36.1329 0.0000 + 114.250000 36.0489 0.0001 36.0489 0.0001 + 114.500000 35.7678 0.0001 35.7678 0.0001 + 114.750000 35.9607 0.0000 35.9607 0.0000 + 115.000000 36.8600 0.0001 36.8600 0.0001 + 115.250000 36.0576 0.0001 36.0576 0.0001 + 115.500000 36.3707 0.0001 36.3707 0.0001 + 115.750000 36.7418 0.0000 36.7418 0.0000 + 116.000000 36.1698 0.0000 36.1698 0.0000 + 116.250000 35.9551 0.0000 35.9551 0.0000 + 116.500000 36.8455 0.0000 36.8455 0.0000 + 116.750000 36.7463 0.0001 36.7463 0.0001 + 117.000000 39.4013 0.0001 38.9881 0.0001 + 117.250000 37.0099 0.0001 37.0099 0.0001 + 117.500000 37.0492 0.0001 37.0492 0.0001 + 117.750000 36.0642 0.0000 36.0642 0.0000 + 118.000000 36.7462 0.0000 36.7462 0.0000 + 118.250000 37.6375 0.0001 37.6375 0.0001 + 118.500000 37.0123 0.0001 37.0123 0.0001 + 118.750000 37.6777 0.0001 37.6777 0.0001 + 119.000000 37.6633 0.0001 37.6633 0.0001 + 119.250000 37.0775 0.0000 37.0775 0.0000 + 119.500000 37.7632 0.0000 37.7632 0.0000 + 119.750000 37.8503 0.0001 37.8503 0.0001 + 120.000000 37.7380 0.0001 37.7380 0.0001 + 120.250000 40.6057 0.0001 40.6057 0.0001 + 120.500000 37.9875 0.0001 37.9875 0.0001 + 120.750000 38.2308 0.0001 38.2308 0.0001 + 121.000000 37.0110 0.0000 37.0110 0.0000 + 121.250000 38.1251 0.0001 38.1251 0.0001 + 121.500000 38.9580 0.0000 38.9580 0.0000 + 121.750000 37.4896 0.0001 37.4896 0.0001 + 122.000000 38.1362 0.0001 38.1362 0.0001 + 122.250000 38.2823 0.0000 38.2823 0.0000 + 122.500000 38.0283 0.0000 38.0283 0.0000 + 122.750000 38.2731 0.0000 38.2731 0.0000 + 123.000000 38.5351 0.0000 38.5351 0.0000 + 123.250000 38.6889 0.0001 38.6889 0.0001 + 123.500000 41.0177 0.0001 41.0177 0.0001 + 123.750000 39.0327 0.0001 39.0327 0.0001 + 124.000000 39.2150 0.0001 39.2150 0.0001 + 124.250000 38.3662 0.0001 38.3662 0.0001 + 124.500000 39.3881 0.0001 39.3881 0.0001 + 124.750000 39.7801 0.0000 39.7801 0.0000 + 125.000000 38.9521 0.0000 38.9521 0.0000 + 125.250000 39.2335 0.0000 39.2335 0.0000 + 125.500000 39.4236 0.0001 39.4236 0.0001 + 125.750000 39.0332 0.0001 39.0332 0.0001 + 126.000000 39.0309 0.0000 39.0309 0.0000 + 126.250000 40.0990 0.0000 40.0990 0.0000 + 126.500000 39.5974 0.0001 39.5974 0.0001 + 126.750000 41.4831 0.0001 41.4831 0.0001 + 127.000000 39.5779 0.0001 39.5779 0.0001 + 127.250000 39.9957 0.0000 39.9957 0.0000 + 127.500000 39.1887 0.0001 39.1887 0.0001 + 127.750000 39.7603 0.0000 39.7603 0.0000 + 128.000000 40.9212 0.0001 40.9212 0.0001 + 128.250000 39.6202 0.0000 39.6202 0.0000 + 128.500000 40.1471 0.0000 40.1471 0.0000 + 128.750000 40.2331 0.0001 40.2331 0.0001 + 129.000000 40.0902 0.0001 40.0902 0.0001 + 129.250000 39.6322 0.0000 39.6322 0.0000 + 129.500000 41.0105 0.0000 41.0105 0.0000 + 129.750000 40.2607 0.0001 40.2607 0.0001 + 130.000000 41.9895 0.0001 41.9895 0.0001 + 130.250000 40.9519 0.0001 40.9519 0.0001 + 130.500000 40.8069 0.0001 40.8069 0.0001 + 130.750000 39.7650 0.0001 39.7650 0.0001 + 131.000000 40.2980 0.0001 40.2980 0.0001 + 131.250000 41.9747 0.0001 41.9747 0.0001 + 131.500000 40.3756 0.0000 40.3756 0.0000 + 131.750000 41.2743 0.0001 41.2743 0.0001 + 132.000000 40.8975 0.0001 40.8975 0.0001 + 132.250000 40.9555 0.0001 40.9555 0.0001 + 132.500000 40.6201 0.0000 40.6201 0.0000 + 132.750000 41.5831 0.0001 41.5831 0.0001 + 133.000000 41.1452 0.0000 41.1452 0.0000 + 133.250000 41.9675 0.0001 41.9675 0.0001 + 133.500000 41.8360 0.0001 41.8360 0.0001 + 133.750000 41.9216 0.0000 41.9216 0.0000 + 134.000000 41.8315 0.0001 41.8315 0.0001 + 134.250000 41.3247 0.0001 41.3247 0.0001 + 134.500000 41.9998 0.0001 41.9998 0.0001 + 134.750000 41.0553 0.0001 41.0553 0.0001 + 135.000000 41.9978 0.0001 41.9978 0.0001 + 135.250000 41.9695 0.0000 41.9695 0.0000 + 135.500000 41.9529 0.0001 41.9529 0.0001 + 135.750000 41.8093 0.0000 41.8093 0.0000 + 136.000000 41.9968 0.0001 41.9968 0.0001 + 136.250000 41.9985 0.0001 41.9985 0.0001 diff --git a/regtest/rt39/config b/regtest/rt39/config new file mode 100644 index 000000000..a7b263882 --- /dev/null +++ b/regtest/rt39/config @@ -0,0 +1,2 @@ +type=driver +arg="--plumed plumed.dat --stride 50 --timestep 0.005 --ixyz ../../trajectories/diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" diff --git a/regtest/rt39/deriv.reference b/regtest/rt39/deriv.reference new file mode 100644 index 000000000..6ee2c8f28 --- /dev/null +++ b/regtest/rt39/deriv.reference @@ -0,0 +1,26209 @@ +#! FIELDS time parameter p2.sss p2.zzz p3.sss p3.zzz + 0.000000 0 2.9260362282 0.0007364999 2.9260362282 0.0007364999 + 0.000000 1 -3.2521220015 -0.0011345158 -3.2521220015 -0.0011345158 + 0.000000 2 4.2465134553 -0.0003350149 4.2465134553 -0.0003350149 + 0.000000 3 3.4250364870 0.0007982217 3.4250364870 0.0007982217 + 0.000000 4 -2.6709453366 0.0001459511 -2.6709453366 0.0001459511 + 0.000000 5 1.3293736704 0.0003347256 1.3293736704 0.0003347256 + 0.000000 6 3.5178292003 0.0009655248 3.5178292003 0.0009655248 + 0.000000 7 -5.9890419513 -0.0001821321 -5.9890419513 -0.0001821321 + 0.000000 8 -1.6193489773 0.0011577219 -1.6193489773 0.0011577219 + 0.000000 9 1.9162182711 -0.0000238260 1.9162182711 -0.0000238260 + 0.000000 10 0.4699685751 0.0013975368 0.4699685751 0.0013975368 + 0.000000 11 2.8295933897 -0.0002009345 2.8295933897 -0.0002009345 + 0.000000 12 0.9876265360 -0.0005086067 0.9876265360 -0.0005086067 + 0.000000 13 2.3938173679 -0.0005146891 2.3938173679 -0.0005146891 + 0.000000 14 4.1688620026 -0.0016914395 4.1688620026 -0.0016914395 + 0.000000 15 0.1735417028 -0.0010245953 0.1735417028 -0.0010245953 + 0.000000 16 1.0801284254 0.0007403921 1.0801284254 0.0007403921 + 0.000000 17 -1.5961213148 -0.0006277380 -1.5961213148 -0.0006277380 + 0.000000 18 -1.5872986368 -0.0038246637 -1.5872986368 -0.0038246637 + 0.000000 19 -0.4412413808 0.0001159386 -0.4412413808 0.0001159386 + 0.000000 20 -6.2162339366 -0.0018472658 -6.2162339366 -0.0018472658 + 0.000000 21 -3.0388305611 0.0016578198 -3.0388305611 0.0016578198 + 0.000000 22 6.4733215525 -0.0005036695 6.4733215525 -0.0005036695 + 0.000000 23 -1.0837056936 -0.0001071283 -1.0837056936 -0.0001071283 + 0.000000 24 2.5624907902 -0.0001965643 2.5624907902 -0.0001965643 + 0.000000 25 -2.8625424642 0.0001792672 -2.8625424642 0.0001792672 + 0.000000 26 -1.7195284385 0.0007366476 -1.7195284385 0.0007366476 + 0.000000 27 11.9692566949 -0.0001475378 11.9692566949 -0.0001475378 + 0.000000 28 -13.6867308042 -0.0006245693 -13.6867308042 -0.0006245693 + 0.000000 29 -4.4357109687 -0.0001621886 -4.4357109687 -0.0001621886 + 0.000000 30 -5.0026951059 0.0000455585 -5.0026951059 0.0000455585 + 0.000000 31 4.3407659481 0.0001664656 4.3407659481 0.0001664656 + 0.000000 32 1.2430615356 0.0011061739 1.2430615356 0.0011061739 + 0.000000 33 -12.2495838368 0.0010909694 -12.2495838368 0.0010909694 + 0.000000 34 12.4691622355 -0.0004353065 12.4691622355 -0.0004353065 + 0.000000 35 1.7572438576 0.0017338759 1.7572438576 0.0017338759 + 0.000000 36 -5.5996277699 0.0004311997 -5.5996277699 0.0004311997 + 0.000000 37 1.6754598342 0.0006493308 1.6754598342 0.0006493308 + 0.000000 38 1.0960014184 -0.0000974352 1.0960014184 -0.0000974352 + 0.000000 39 3.1239966250 0.0001714287 3.1239966250 0.0001714287 + 0.000000 40 -1.0554442301 -0.0003058261 -1.0554442301 -0.0003058261 + 0.000000 41 2.8719547452 -0.0006186569 2.8719547452 -0.0006186569 + 0.000000 42 -1.0554442301 -0.0003058261 -1.0554442301 -0.0003058261 + 0.000000 43 1.0982418907 -0.0000063805 1.0982418907 -0.0000063805 + 0.000000 44 -0.7439216587 -0.0000113257 -0.7439216587 -0.0000113257 + 0.000000 45 2.8719547452 -0.0006186569 2.8719547452 -0.0006186569 + 0.000000 46 -0.7439216587 -0.0000113257 -0.7439216587 -0.0000113257 + 0.000000 47 -1.7803734246 -0.0009650331 -1.7803734246 -0.0009650331 + 0.250000 0 0.1219806321 -0.0006153301 0.1219806321 -0.0006153301 + 0.250000 1 -0.2448781658 0.0001673359 -0.2448781658 0.0001673359 + 0.250000 2 0.2405572502 -0.0012712165 0.2405572502 -0.0012712165 + 0.250000 3 0.2478055025 0.0000825426 0.2478055025 0.0000825426 + 0.250000 4 -0.1345170178 0.0008852950 -0.1345170178 0.0008852950 + 0.250000 5 0.1122922584 -0.0004153367 0.1122922584 -0.0004153367 + 0.250000 6 0.2345966032 -0.0003115932 0.2345966032 -0.0003115932 + 0.250000 7 -0.2748335111 0.0016625539 -0.2748335111 0.0016625539 + 0.250000 8 -0.1120448435 0.0006143596 -0.1120448435 0.0006143596 + 0.250000 9 0.0954353010 0.0004612441 0.0954353010 0.0004612441 + 0.250000 10 0.0484446559 -0.0004764941 0.0484446559 -0.0004764941 + 0.250000 11 0.2160108501 0.0002948852 0.2160108501 0.0002948852 + 0.250000 12 0.0849992343 0.0001103999 0.0849992343 0.0001103999 + 0.250000 13 0.1117148212 -0.0012211345 0.1117148212 -0.0012211345 + 0.250000 14 0.1833074113 -0.0006632231 0.1833074113 -0.0006632231 + 0.250000 15 0.0517565403 0.0007124441 0.0517565403 0.0007124441 + 0.250000 16 0.1044623329 -0.0004484055 0.1044623329 -0.0004484055 + 0.250000 17 -0.0652331414 0.0005992563 -0.0652331414 0.0005992563 + 0.250000 18 -0.0968638342 0.0014027833 -0.0968638342 0.0014027833 + 0.250000 19 -0.0149873351 -0.0003441634 -0.0149873351 -0.0003441634 + 0.250000 20 -0.3999681924 0.0004160943 -0.3999681924 0.0004160943 + 0.250000 21 -0.1463479775 -0.0016585895 -0.1463479775 -0.0016585895 + 0.250000 22 0.3400432956 0.0018497198 0.3400432956 0.0018497198 + 0.250000 23 -0.0512081184 0.0004892743 -0.0512081184 0.0004892743 + 0.250000 24 0.1336637873 0.0001034056 0.1336637873 0.0001034056 + 0.250000 25 -0.1656378672 -0.0007702625 -0.1656378672 -0.0007702625 + 0.250000 26 -0.1030998690 -0.0005210495 -0.1030998690 -0.0005210495 + 0.250000 27 0.6738797038 -0.0018678113 0.6738797038 -0.0018678113 + 0.250000 28 -0.7529584516 0.0005334882 -0.7529584516 0.0005334882 + 0.250000 29 -0.2913326238 0.0003140864 -0.2913326238 0.0003140864 + 0.250000 30 -0.3052609882 0.0005468941 -0.3052609882 0.0005468941 + 0.250000 31 0.2301019091 -0.0007438503 0.2301019091 -0.0007438503 + 0.250000 32 0.1036701302 -0.0004656214 0.1036701302 -0.0004656214 + 0.250000 33 -0.7339109322 0.0010806449 -0.7339109322 0.0010806449 + 0.250000 34 0.6968945715 -0.0004562335 0.6968945715 -0.0004562335 + 0.250000 35 0.1284328354 0.0005741070 0.1284328354 0.0005741070 + 0.250000 36 -0.3617335723 -0.0000470345 -0.3617335723 -0.0000470345 + 0.250000 37 0.0561507625 -0.0006378490 0.0561507625 -0.0006378490 + 0.250000 38 0.0386160528 0.0000343842 0.0386160528 0.0000343842 + 0.250000 39 0.2199158594 -0.0000796847 0.2199158594 -0.0000796847 + 0.250000 40 -0.0793410083 0.0004674276 -0.0793410083 0.0004674276 + 0.250000 41 0.1795282572 -0.0004917996 0.1795282572 -0.0004917996 + 0.250000 42 -0.0793410083 0.0004674276 -0.0793410083 0.0004674276 + 0.250000 43 0.0997665353 0.0002388204 0.0997665353 0.0002388204 + 0.250000 44 -0.0318378063 0.0001868089 -0.0318378063 0.0001868089 + 0.250000 45 0.1795282572 -0.0004917996 0.1795282572 -0.0004917996 + 0.250000 46 -0.0318378063 0.0001868089 -0.0318378063 0.0001868089 + 0.250000 47 -0.0961281262 0.0001668336 -0.0961281262 0.0001668336 + 0.500000 0 0.7404412985 -0.0003369195 0.7404412985 -0.0003369195 + 0.500000 1 -1.5511574215 -0.0017494784 -1.5511574215 -0.0017494784 + 0.500000 2 1.3992772699 0.0002680301 1.3992772699 0.0002680301 + 0.500000 3 1.5162161779 0.0000351006 1.5162161779 0.0000351006 + 0.500000 4 -0.8588579471 -0.0000045471 -0.8588579471 -0.0000045471 + 0.500000 5 0.6400438657 0.0000019151 0.6400438657 0.0000019151 + 0.500000 6 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136.000000 29 -0.2210846349 -0.0008812135 -0.2210846349 -0.0008812135 + 136.000000 30 -0.0264742332 0.0008489305 -0.0264742332 0.0008489305 + 136.000000 31 -0.1587168905 0.0004872552 -0.1587168905 0.0004872552 + 136.000000 32 0.0636235977 -0.0001983892 0.0636235977 -0.0001983892 + 136.000000 33 -0.0808939302 0.0007421657 -0.0808939302 0.0007421657 + 136.000000 34 -0.3407922150 0.0000206348 -0.3407922150 0.0000206348 + 136.000000 35 0.1493204619 -0.0001897842 0.1493204619 -0.0001897842 + 136.000000 36 -0.0449183823 0.0000956634 -0.0449183823 0.0000956634 + 136.000000 37 -0.1231528701 -0.0008223380 -0.1231528701 -0.0008223380 + 136.000000 38 0.0691141130 0.0018215194 0.0691141130 0.0018215194 + 136.000000 39 -0.0037187706 -0.0002134830 -0.0037187706 -0.0002134830 + 136.000000 40 0.0677533501 0.0000640746 0.0677533501 0.0000640746 + 136.000000 41 0.0480572382 -0.0003916075 0.0480572382 -0.0003916075 + 136.000000 42 0.0677533501 0.0000640746 0.0677533501 0.0000640746 + 136.000000 43 0.0609095438 -0.0000304133 0.0609095438 -0.0000304133 + 136.000000 44 0.0337044967 0.0001195452 0.0337044967 0.0001195452 + 136.000000 45 0.0480572382 -0.0003916075 0.0480572382 -0.0003916075 + 136.000000 46 0.0337044967 0.0001195452 0.0337044967 0.0001195452 + 136.000000 47 -0.0376770478 -0.0000764159 -0.0376770478 -0.0000764159 + 136.250000 0 0.0081827837 0.0008246806 0.0081827837 0.0008246806 + 136.250000 1 0.0457605256 0.0010775572 0.0457605256 0.0010775572 + 136.250000 2 0.0435004201 -0.0008880640 0.0435004201 -0.0008880640 + 136.250000 3 -0.0109803770 0.0001228676 -0.0109803770 0.0001228676 + 136.250000 4 0.0571516153 0.0009772098 0.0571516153 0.0009772098 + 136.250000 5 -0.0139671937 -0.0007762946 -0.0139671937 -0.0007762946 + 136.250000 6 -0.0580995343 -0.0006655672 -0.0580995343 -0.0006655672 + 136.250000 7 0.1139108097 -0.0002165324 0.1139108097 -0.0002165324 + 136.250000 8 -0.0952519871 0.0005198506 -0.0952519871 0.0005198506 + 136.250000 9 0.0197950186 -0.0004177756 0.0197950186 -0.0004177756 + 136.250000 10 0.0059560637 0.0004410617 0.0059560637 0.0004410617 + 136.250000 11 0.0211605669 0.0001947900 0.0211605669 0.0001947900 + 136.250000 12 0.0806608574 0.0003422186 0.0806608574 0.0003422186 + 136.250000 13 -0.0668961772 -0.0002393531 -0.0668961772 -0.0002393531 + 136.250000 14 0.1095579806 0.0009283469 0.1095579806 0.0009283469 + 136.250000 15 -0.0131702142 -0.0003678238 -0.0131702142 -0.0003678238 + 136.250000 16 0.0043460630 -0.0003225824 0.0043460630 -0.0003225824 + 136.250000 17 -0.0209328526 0.0000581941 -0.0209328526 0.0000581941 + 136.250000 18 -0.0023180493 -0.0002911416 -0.0023180493 -0.0002911416 + 136.250000 19 -0.0056195877 -0.0003712091 -0.0056195877 -0.0003712091 + 136.250000 20 -0.0167772473 0.0002264574 -0.0167772473 0.0002264574 + 136.250000 21 -0.0115271127 -0.0002080082 -0.0115271127 -0.0002080082 + 136.250000 22 -0.0028592986 -0.0002534803 -0.0028592986 -0.0002534803 + 136.250000 23 -0.0178756305 -0.0005416719 -0.0178756305 -0.0005416719 + 136.250000 24 0.0130288154 -0.0002638359 0.0130288154 -0.0002638359 + 136.250000 25 0.0156065303 0.0002579608 0.0156065303 0.0002579608 + 136.250000 26 -0.0379718255 0.0010074622 -0.0379718255 0.0010074622 + 136.250000 27 0.0508672487 0.0007332252 0.0508672487 0.0007332252 + 136.250000 28 0.1374598913 0.0018042369 0.1374598913 0.0018042369 + 136.250000 29 -0.1024511061 -0.0002591881 -0.1024511061 -0.0002591881 + 136.250000 30 -0.0135197308 -0.0002191088 -0.0135197308 -0.0002191088 + 136.250000 31 -0.0775825432 -0.0018173956 -0.0775825432 -0.0018173956 + 136.250000 32 0.0296360610 0.0010009835 0.0296360610 0.0010009835 + 136.250000 33 -0.0407992920 -0.0005631602 -0.0407992920 -0.0005631602 + 136.250000 34 -0.1651730190 -0.0016631683 -0.1651730190 -0.0016631683 + 136.250000 35 0.0687905890 -0.0006437880 0.0687905890 -0.0006437880 + 136.250000 36 -0.0221204135 0.0009734292 -0.0221204135 0.0009734292 + 136.250000 37 -0.0620608734 0.0003256948 -0.0620608734 0.0003256948 + 136.250000 38 0.0325822254 -0.0008270782 0.0325822254 -0.0008270782 + 136.250000 39 -0.0027771978 -0.0002031460 -0.0027771978 -0.0002031460 + 136.250000 40 0.0295079830 0.0001865015 0.0295079830 0.0001865015 + 136.250000 41 0.0242396873 -0.0001586063 0.0242396873 -0.0001586063 + 136.250000 42 0.0295079830 0.0001865015 0.0295079830 0.0001865015 + 136.250000 43 0.0245578352 0.0005206946 0.0245578352 0.0005206946 + 136.250000 44 0.0167729657 0.0001432883 0.0167729657 0.0001432883 + 136.250000 45 0.0242396873 -0.0001586063 0.0242396873 -0.0001586063 + 136.250000 46 0.0167729657 0.0001432883 0.0167729657 0.0001432883 + 136.250000 47 -0.0136059298 0.0002365848 -0.0136059298 0.0002365848 diff --git a/regtest/rt39/diala_traj_nm.xyz b/regtest/rt39/diala_traj_nm.xyz new file mode 120000 index 000000000..6e5a31aab --- /dev/null +++ b/regtest/rt39/diala_traj_nm.xyz @@ -0,0 +1 @@ +../trajectories/diala_traj_nm.xyz \ No newline at end of file diff --git a/regtest/rt39/plumed.dat b/regtest/rt39/plumed.dat new file mode 100644 index 000000000..05a2a2444 --- /dev/null +++ b/regtest/rt39/plumed.dat @@ -0,0 +1,4 @@ +p2: PATHMSD REFERENCE=../../trajectories/path_msd/all.pdb LAMBDA=69087 +p3: PATHMSD REFERENCE=../../trajectories/path_msd/all.pdb LAMBDA=69087 NEIGH_SIZE=8 NEIGH_STRIDE=0.2 +PRINT ARG=p2.sss,p2.zzz,p3.sss,p3.zzz STRIDE=1 FILE=colvar FMT=%8.4f +DUMPDERIVATIVES ARG=p2.sss,p2.zzz,p3.sss,p3.zzz STRIDE=1 FILE=deriv diff --git a/regtest/rt39/test_distances.tcl b/regtest/rt39/test_distances.tcl new file mode 100644 index 000000000..f7b2444ec --- /dev/null +++ b/regtest/rt39/test_distances.tcl @@ -0,0 +1,29 @@ +mol new diala_traj_nm.xyz type xyz first 0 last -1 step 1 filebonds 1 autobonds 1 waitfor all +set nn1 [ molinfo top get numframes ] +mol new all.pdb type pdb first 0 last -1 step 1 filebonds 1 autobonds 1 waitfor all +set nn2 [ molinfo 1 get numframes ] +set sel1 "index 0 4 5 6 7 8 9 10 14 15 16 17 18 " +set sel2 " all " +#for { set i 0 } { $i < $nn1 } { incr i } { +for { set i 0 } { $i < 1 } { incr i } { +puts "FRAME $i" + #scale all traj + set runsel_all [ atomselect 0 "all" frame $i ] + set c [ $runsel_all get { x y z } ] + set ci [ $runsel_all get index ] + for { set j 0 } { $j < [llength $c ]} { incr j } { + set idx [ lindex $ci $j ] + set aa [ atomselect 0 "index $idx" frame $i ] + $aa set x [ expr [ lindex [ lindex $c $j ] 0 ] *10. ] + $aa set y [ expr [ lindex [ lindex $c $j ] 1 ] *10. ] + $aa set z [ expr [ lindex [ lindex $c $j ] 2 ] *10. ] + } + set runsel [ atomselect 0 $sel1 frame $i ] + for { set j 0 } { $j < $nn2 } { incr j } { + set refsel [ atomselect 1 $sel2 frame $j ] + set mymat [ measure fit $runsel $refsel ] + [ atomselect 1 "all " ] move $mymat + puts "[expr pow([measure rmsd $runsel $refsel],1)/100.]" + } +} +puts "END" diff --git a/regtest/rt40/Makefile b/regtest/rt40/Makefile new file mode 100644 index 000000000..e243f28ec --- /dev/null +++ b/regtest/rt40/Makefile @@ -0,0 +1,13 @@ + +test: + ../scripts/run + +reset: + ../scripts/reset + +clean: + rm -fr tmp/ report.txt + +valgrind: + ../scripts/run --valgrind + diff --git a/regtest/rt40/colvar.reference b/regtest/rt40/colvar.reference new file mode 100644 index 000000000..5ef6c8256 --- /dev/null +++ b/regtest/rt40/colvar.reference @@ -0,0 +1,547 @@ +#! FIELDS time p2.X p2.Y p2.zzz p3.X p3.Y p3.zzz + 0.000000 1.9434 2.9434 0.0001 1.9434 2.9434 0.0001 + 0.250000 1.0090 2.0090 0.0001 1.0090 2.0090 0.0001 + 0.500000 1.0579 2.0579 0.0001 1.0579 2.0579 0.0001 + 0.750000 1.0331 2.0331 0.0000 1.0331 2.0331 0.0000 + 1.000000 1.3768 2.3768 0.0001 1.3768 2.3768 0.0001 + 1.250000 1.4149 2.4149 0.0000 1.4149 2.4149 0.0000 + 1.500000 1.0652 2.0652 0.0001 1.0652 2.0652 0.0001 + 1.750000 1.0157 2.0157 0.0000 1.0157 2.0157 0.0000 + 2.000000 1.1453 2.1453 0.0001 1.1453 2.1453 0.0001 + 2.250000 1.3270 2.3270 0.0000 1.3270 2.3270 0.0000 + 2.500000 1.0513 2.0513 0.0000 1.0513 2.0513 0.0000 + 2.750000 1.3269 2.3269 0.0000 1.3269 2.3269 0.0000 + 3.000000 1.0317 2.0317 0.0001 1.0317 2.0317 0.0001 + 3.250000 3.1167 4.1167 0.0001 3.1167 4.1167 0.0001 + 3.500000 1.2525 2.2525 0.0001 1.2525 2.2525 0.0001 + 3.750000 1.2615 2.2615 0.0001 1.2615 2.2615 0.0001 + 4.000000 1.4116 2.4116 0.0001 1.4116 2.4116 0.0001 + 4.250000 2.2825 3.2825 0.0001 2.2825 3.2825 0.0001 + 4.500000 2.0832 3.0832 0.0000 2.0832 3.0832 0.0000 + 4.750000 1.5973 2.5973 0.0001 1.5973 2.5973 0.0001 + 5.000000 1.3261 2.3261 0.0001 1.3261 2.3261 0.0001 + 5.250000 2.4515 3.4515 0.0001 2.4515 3.4515 0.0001 + 5.500000 2.5412 3.5412 0.0001 2.5412 3.5412 0.0001 + 5.750000 1.8538 2.8538 0.0000 1.8538 2.8538 0.0000 + 6.000000 1.3933 2.3933 0.0001 1.3933 2.3933 0.0001 + 6.250000 1.7948 2.7948 0.0000 1.7948 2.7948 0.0000 + 6.500000 3.8916 4.8916 0.0001 3.8916 4.8916 0.0001 + 6.750000 2.4106 3.4106 0.0001 2.4106 3.4106 0.0001 + 7.000000 2.9130 3.9130 0.0000 2.9130 3.9130 0.0000 + 7.250000 2.7856 3.7856 0.0000 2.7856 3.7856 0.0000 + 7.500000 3.0248 4.0248 0.0001 3.0248 4.0248 0.0001 + 7.750000 3.0256 4.0256 0.0001 3.0256 4.0256 0.0001 + 8.000000 2.8465 3.8465 0.0001 2.8465 3.8465 0.0001 + 8.250000 1.7385 2.7385 0.0001 1.7385 2.7385 0.0001 + 8.500000 3.2267 4.2267 0.0001 3.2267 4.2267 0.0001 + 8.750000 3.4119 4.4119 0.0000 3.4119 4.4119 0.0000 + 9.000000 2.6281 3.6281 0.0000 2.6281 3.6281 0.0000 + 9.250000 2.4505 3.4505 0.0001 2.4505 3.4505 0.0001 + 9.500000 2.9935 3.9935 0.0001 2.9935 3.9935 0.0001 + 9.750000 4.2826 5.2826 0.0001 4.2826 5.2826 0.0001 + 10.000000 3.1900 4.1900 0.0001 3.1900 4.1900 0.0001 + 10.250000 3.5456 4.5456 0.0000 3.5456 4.5456 0.0000 + 10.500000 3.5451 4.5451 0.0000 3.5451 4.5451 0.0000 + 10.750000 4.1587 5.1587 0.0001 4.1587 5.1587 0.0001 + 11.000000 3.9178 4.9178 0.0000 3.9178 4.9178 0.0000 + 11.250000 3.8826 4.8826 0.0001 3.8826 4.8826 0.0001 + 11.500000 3.2615 4.2615 0.0001 3.2615 4.2615 0.0001 + 11.750000 4.2869 5.2869 0.0001 4.2869 5.2869 0.0001 + 12.000000 4.5757 5.5757 0.0000 4.5757 5.5757 0.0000 + 12.250000 3.2142 4.2142 0.0000 3.2142 4.2142 0.0000 + 12.500000 3.9086 4.9086 0.0001 3.9086 4.9086 0.0001 + 12.750000 3.7618 4.7618 0.0001 3.7618 4.7618 0.0001 + 13.000000 4.8157 5.8157 0.0001 4.8157 5.8157 0.0001 + 13.250000 3.9568 4.9568 0.0001 3.9568 4.9568 0.0001 + 13.500000 4.8524 5.8524 0.0000 4.8524 5.8524 0.0000 + 13.750000 4.4105 5.4105 0.0000 4.4105 5.4105 0.0000 + 14.000000 4.9450 5.9450 0.0001 4.9450 5.9450 0.0001 + 14.250000 4.7719 5.7719 0.0001 4.7719 5.7719 0.0001 + 14.500000 4.5365 5.5365 0.0001 4.5365 5.5365 0.0001 + 14.750000 4.0972 5.0972 0.0001 4.0972 5.0972 0.0001 + 15.000000 5.5554 6.5554 0.0001 5.5554 6.5554 0.0001 + 15.250000 5.1352 6.1352 0.0001 5.1352 6.1352 0.0001 + 15.500000 4.2067 5.2067 0.0000 4.2067 5.2067 0.0000 + 15.750000 4.5249 5.5249 0.0001 4.5249 5.5249 0.0001 + 16.000000 4.7725 5.7725 0.0001 4.7725 5.7725 0.0001 + 16.250000 5.9837 6.9837 0.0001 5.9837 6.9837 0.0001 + 16.500000 4.7753 5.7753 0.0000 4.7753 5.7753 0.0000 + 16.750000 6.0804 7.0804 0.0001 6.0804 7.0804 0.0001 + 17.000000 5.7243 6.7243 0.0000 5.7243 6.7243 0.0000 + 17.250000 6.0755 7.0755 0.0001 6.0755 7.0755 0.0001 + 17.500000 5.7907 6.7907 0.0000 5.7907 6.7907 0.0000 + 17.750000 5.5556 6.5556 0.0001 5.5556 6.5556 0.0001 + 18.000000 5.4734 6.4734 0.0001 5.4734 6.4734 0.0001 + 18.250000 6.8349 7.8349 0.0001 6.8349 7.8349 0.0001 + 18.500000 6.1115 7.1115 0.0001 6.1115 7.1115 0.0001 + 18.750000 5.4763 6.4763 0.0001 5.4763 6.4763 0.0001 + 19.000000 6.0577 7.0577 0.0000 6.0577 7.0577 0.0000 + 19.250000 5.8285 6.8285 0.0001 5.8285 6.8285 0.0001 + 19.500000 5.8165 6.8165 0.0001 5.8165 6.8165 0.0001 + 19.750000 5.4695 6.4695 0.0000 5.4695 6.4695 0.0000 + 20.000000 6.8811 7.8811 0.0000 6.8811 7.8811 0.0000 + 20.250000 7.1282 8.1282 0.0000 7.1282 8.1282 0.0000 + 20.500000 7.0992 8.0992 0.0001 7.0992 8.0992 0.0001 + 20.750000 6.0105 7.0105 0.0001 6.0105 7.0105 0.0001 + 21.000000 6.8671 7.8671 0.0000 6.8671 7.8671 0.0000 + 21.250000 6.2864 7.2864 0.0001 6.2864 7.2864 0.0001 + 21.500000 7.2471 8.2471 0.0000 7.2471 8.2471 0.0000 + 21.750000 7.2481 8.2481 0.0000 7.2481 8.2481 0.0000 + 22.000000 5.9782 6.9782 0.0001 5.9782 6.9782 0.0001 + 22.250000 6.8523 7.8523 0.0001 6.8523 7.8523 0.0001 + 22.500000 6.8326 7.8326 0.0001 6.8326 7.8326 0.0001 + 22.750000 6.5175 7.5175 0.0000 6.5175 7.5175 0.0000 + 23.000000 6.4000 7.4000 0.0000 6.4000 7.4000 0.0000 + 23.250000 8.0028 9.0028 0.0000 8.0028 9.0028 0.0000 + 23.500000 8.1695 9.1695 0.0000 8.1695 9.1695 0.0000 + 23.750000 7.9851 8.9851 0.0001 7.9851 8.9851 0.0001 + 24.000000 6.8908 7.8908 0.0001 6.8908 7.8908 0.0001 + 24.250000 7.4686 8.4686 0.0001 7.4686 8.4686 0.0001 + 24.500000 7.0070 8.0070 0.0001 7.0070 8.0070 0.0001 + 24.750000 8.5092 9.5092 0.0001 8.5092 9.5092 0.0001 + 25.000000 8.1518 9.1518 0.0000 8.1518 9.1518 0.0000 + 25.250000 7.3926 8.3926 0.0001 7.3926 8.3926 0.0001 + 25.500000 7.9078 8.9078 0.0001 7.9078 8.9078 0.0001 + 25.750000 7.3901 8.3901 0.0001 7.3901 8.3901 0.0001 + 26.000000 7.5108 8.5108 0.0000 7.5108 8.5108 0.0000 + 26.250000 7.3993 8.3993 0.0000 7.3993 8.3993 0.0000 + 26.500000 9.0054 10.0054 0.0000 9.0054 10.0054 0.0000 + 26.750000 9.0212 10.0212 0.0001 9.0212 10.0212 0.0001 + 27.000000 9.2067 10.2067 0.0000 9.2067 10.2067 0.0000 + 27.250000 7.3974 8.3974 0.0001 7.3974 8.3974 0.0001 + 27.500000 8.4983 9.4983 0.0000 8.4983 9.4983 0.0000 + 27.750000 8.4074 9.4074 0.0001 8.4074 9.4074 0.0001 + 28.000000 9.4812 10.4812 0.0000 9.4812 10.4812 0.0000 + 28.250000 8.9480 9.9480 0.0000 8.9480 9.9480 0.0000 + 28.500000 8.8156 9.8156 0.0001 8.8156 9.8156 0.0001 + 28.750000 9.3383 10.3383 0.0001 9.3383 10.3383 0.0001 + 29.000000 8.6766 9.6766 0.0001 8.6766 9.6766 0.0001 + 29.250000 8.8167 9.8167 0.0001 8.8167 9.8167 0.0001 + 29.500000 8.8586 9.8586 0.0000 8.8586 9.8586 0.0000 + 29.750000 9.7681 10.7681 0.0000 9.7681 10.7681 0.0000 + 30.000000 10.1206 11.1206 0.0000 10.1206 11.1206 0.0000 + 30.250000 10.2048 11.2048 0.0000 10.2048 11.2048 0.0000 + 30.500000 8.8600 9.8600 0.0000 8.8600 9.8600 0.0000 + 30.750000 9.2746 10.2746 0.0000 9.2746 10.2746 0.0000 + 31.000000 9.5056 10.5056 0.0001 9.5056 10.5056 0.0001 + 31.250000 10.3959 11.3959 0.0000 10.3959 11.3959 0.0000 + 31.500000 10.0084 11.0084 0.0001 10.0084 11.0084 0.0001 + 31.750000 9.8521 10.8521 0.0000 9.8521 10.8521 0.0000 + 32.000000 10.3120 11.3120 0.0001 10.3120 11.3120 0.0001 + 32.250000 9.5696 10.5696 0.0001 9.5696 10.5696 0.0001 + 32.500000 10.2229 11.2229 0.0001 10.2229 11.2229 0.0001 + 32.750000 9.2246 10.2246 0.0000 9.2246 10.2246 0.0000 + 33.000000 11.0408 12.0408 0.0000 11.0408 12.0408 0.0000 + 33.250000 10.9355 11.9355 0.0001 10.9355 11.9355 0.0001 + 33.500000 11.0212 12.0212 0.0001 11.0212 12.0212 0.0001 + 33.750000 9.9950 10.9950 0.0000 9.9950 10.9950 0.0000 + 34.000000 10.8371 11.8371 0.0000 10.8371 11.8371 0.0000 + 34.250000 10.7630 11.7630 0.0000 10.7630 11.7630 0.0000 + 34.500000 11.3749 12.3749 0.0000 11.3749 12.3749 0.0000 + 34.750000 10.8268 11.8268 0.0000 10.8268 11.8268 0.0000 + 35.000000 10.9254 11.9254 0.0001 10.9254 11.9254 0.0001 + 35.250000 11.4695 12.4695 0.0001 11.4695 12.4695 0.0001 + 35.500000 10.3754 11.3754 0.0001 10.3754 11.3754 0.0001 + 35.750000 11.2141 12.2141 0.0001 11.2141 12.2141 0.0001 + 36.000000 10.9006 11.9006 0.0001 10.9006 11.9006 0.0001 + 36.250000 12.3187 13.3187 0.0000 12.3187 13.3187 0.0000 + 36.500000 12.0581 13.0581 0.0001 12.0581 13.0581 0.0001 + 36.750000 12.1095 13.1095 0.0001 12.1095 13.1095 0.0001 + 37.000000 10.9742 11.9742 0.0000 10.9742 11.9742 0.0000 + 37.250000 11.5190 12.5190 0.0000 11.5190 12.5190 0.0000 + 37.500000 11.6730 12.6730 0.0001 11.6730 12.6730 0.0001 + 37.750000 12.7361 13.7361 0.0001 12.7361 13.7361 0.0001 + 38.000000 12.1409 13.1409 0.0001 12.1409 13.1409 0.0001 + 38.250000 12.3599 13.3599 0.0000 12.3599 13.3599 0.0000 + 38.500000 12.3989 13.3989 0.0001 12.3989 13.3989 0.0001 + 38.750000 11.1104 12.1104 0.0001 11.1104 12.1104 0.0001 + 39.000000 11.8881 12.8881 0.0001 11.8881 12.8881 0.0001 + 39.250000 11.8041 12.8041 0.0000 11.8041 12.8041 0.0000 + 39.500000 13.5494 14.5494 0.0000 13.5494 14.5494 0.0000 + 39.750000 13.2306 14.2306 0.0001 13.2306 14.2306 0.0001 + 40.000000 13.4767 14.4767 0.0001 13.4767 14.4767 0.0001 + 40.250000 12.1017 13.1017 0.0000 12.1017 13.1017 0.0000 + 40.500000 12.7382 13.7382 0.0000 12.7382 13.7382 0.0000 + 40.750000 13.0408 14.0408 0.0001 13.0408 14.0408 0.0001 + 41.000000 13.6144 14.6144 0.0001 13.6144 14.6144 0.0001 + 41.250000 12.9117 13.9117 0.0001 12.9117 13.9117 0.0001 + 41.500000 12.9911 13.9911 0.0000 12.9911 13.9911 0.0000 + 41.750000 13.9208 14.9208 0.0001 13.9208 14.9208 0.0001 + 42.000000 12.6076 13.6076 0.0001 12.6076 13.6076 0.0001 + 42.250000 12.7982 13.7982 0.0001 12.7982 13.7982 0.0001 + 42.500000 12.8370 13.8370 0.0000 12.8370 13.8370 0.0000 + 42.750000 14.3876 15.3876 0.0000 14.3876 15.3876 0.0000 + 43.000000 14.4720 15.4720 0.0001 14.4720 15.4720 0.0001 + 43.250000 14.6719 15.6719 0.0001 14.6719 15.6719 0.0001 + 43.500000 12.8227 13.8227 0.0000 12.8227 13.8227 0.0000 + 43.750000 13.3502 14.3502 0.0000 13.3502 14.3502 0.0000 + 44.000000 13.8173 14.8173 0.0001 13.8173 14.8173 0.0001 + 44.250000 14.8745 15.8745 0.0000 14.8745 15.8745 0.0000 + 44.500000 13.9710 14.9710 0.0000 13.9710 14.9710 0.0000 + 44.750000 14.0178 15.0178 0.0001 14.0178 15.0178 0.0001 + 45.000000 14.5201 15.5201 0.0001 14.5201 15.5201 0.0001 + 45.250000 13.1381 14.1381 0.0001 13.1381 14.1381 0.0001 + 45.500000 14.5934 15.5934 0.0001 14.5934 15.5934 0.0001 + 45.750000 13.4843 14.4843 0.0001 13.4843 14.4843 0.0001 + 46.000000 15.4321 16.4321 0.0000 15.4321 16.4321 0.0000 + 46.250000 15.4231 16.4231 0.0000 15.4231 16.4231 0.0000 + 46.500000 15.6806 16.6806 0.0001 15.6806 16.6806 0.0001 + 46.750000 13.9386 14.9386 0.0000 13.9386 14.9386 0.0000 + 47.000000 14.5064 15.5064 0.0000 14.5064 15.5064 0.0000 + 47.250000 14.9508 15.9508 0.0001 14.9508 15.9508 0.0001 + 47.500000 15.5179 16.5179 0.0000 15.5179 16.5179 0.0000 + 47.750000 15.1034 16.1034 0.0001 15.1034 16.1034 0.0001 + 48.000000 14.9114 15.9114 0.0001 14.9114 15.9114 0.0001 + 48.250000 15.5412 16.5412 0.0002 15.5412 16.5412 0.0002 + 48.500000 14.3423 15.3423 0.0001 14.3423 15.3423 0.0001 + 48.750000 15.2094 16.2094 0.0001 15.2094 16.2094 0.0001 + 49.000000 15.1168 16.1168 0.0001 15.1168 16.1168 0.0001 + 49.250000 15.9575 16.9575 0.0000 15.9575 16.9575 0.0000 + 49.500000 16.2539 17.2539 0.0001 16.2539 17.2539 0.0001 + 49.750000 16.3489 17.3489 0.0001 16.3489 17.3489 0.0001 + 50.000000 15.0187 16.0187 0.0000 15.0187 16.0187 0.0000 + 50.250000 16.3272 17.3272 0.0001 16.3272 17.3272 0.0001 + 50.500000 16.0528 17.0528 0.0001 16.0528 17.0528 0.0001 + 50.750000 16.4196 17.4196 0.0001 16.4196 17.4196 0.0001 + 51.000000 16.8259 17.8259 0.0001 16.8259 17.8259 0.0001 + 51.250000 15.5587 16.5587 0.0000 15.5587 16.5587 0.0000 + 51.500000 16.3950 17.3950 0.0001 16.3950 17.3950 0.0001 + 51.750000 15.2996 16.2996 0.0001 15.2996 16.2996 0.0001 + 52.000000 16.0925 17.0925 0.0001 16.0925 17.0925 0.0001 + 52.250000 16.4335 17.4335 0.0001 16.4335 17.4335 0.0001 + 52.500000 17.1829 18.1829 0.0000 17.1829 18.1829 0.0000 + 52.750000 17.5384 18.5384 0.0001 17.5384 18.5384 0.0001 + 53.000000 17.2631 18.2631 0.0001 17.2631 18.2631 0.0001 + 53.250000 16.2614 17.2614 0.0001 16.2614 17.2614 0.0001 + 53.500000 17.0032 18.0032 0.0000 17.0032 18.0032 0.0000 + 53.750000 17.5027 18.5027 0.0001 17.5027 18.5027 0.0001 + 54.000000 17.0522 18.0522 0.0001 17.0522 18.0522 0.0001 + 54.250000 17.3532 18.3532 0.0001 17.3532 18.3532 0.0001 + 54.500000 16.6059 17.6059 0.0000 16.6059 17.6059 0.0000 + 54.750000 16.9281 17.9281 0.0001 16.9281 17.9281 0.0001 + 55.000000 15.7926 16.7926 0.0001 15.7926 16.7926 0.0001 + 55.250000 17.2110 18.2110 0.0000 17.2110 18.2110 0.0000 + 55.500000 17.5846 18.5846 0.0001 17.5846 18.5846 0.0001 + 55.750000 17.8666 18.8666 0.0001 17.8666 18.8666 0.0001 + 56.000000 18.2468 19.2468 0.0001 18.2468 19.2468 0.0001 + 56.250000 18.1218 19.1218 0.0001 18.1218 19.1218 0.0001 + 56.500000 16.9705 17.9705 0.0001 16.9705 17.9705 0.0001 + 56.750000 17.7506 18.7506 0.0000 17.7506 18.7506 0.0000 + 57.000000 18.1285 19.1285 0.0001 18.1285 19.1285 0.0001 + 57.250000 18.0247 19.0247 0.0001 18.0247 19.0247 0.0001 + 57.500000 18.0924 19.0924 0.0001 18.0924 19.0924 0.0001 + 57.750000 17.9847 18.9847 0.0001 17.9847 18.9847 0.0001 + 58.000000 17.8135 18.8135 0.0001 17.8135 18.8135 0.0001 + 58.250000 17.0656 18.0656 0.0001 17.0656 18.0656 0.0001 + 58.500000 17.6905 18.6905 0.0001 17.6905 18.6905 0.0001 + 58.750000 18.5188 19.5188 0.0001 18.5188 19.5188 0.0001 + 59.000000 18.9824 19.9824 0.0000 18.9824 19.9824 0.0000 + 59.250000 19.1426 20.1426 0.0000 19.1426 20.1426 0.0000 + 59.500000 19.0595 20.0595 0.0001 19.0595 20.0595 0.0001 + 59.750000 18.7700 19.7700 0.0001 18.7700 19.7700 0.0001 + 60.000000 19.5301 20.5301 0.0000 19.5301 20.5301 0.0000 + 60.250000 19.3457 20.3457 0.0001 19.3457 20.3457 0.0001 + 60.500000 19.0527 20.0527 0.0000 19.0527 20.0527 0.0000 + 60.750000 19.1799 20.1799 0.0001 19.1799 20.1799 0.0001 + 61.000000 18.9106 19.9106 0.0000 18.9106 19.9106 0.0000 + 61.250000 18.8817 19.8817 0.0001 18.8817 19.8817 0.0001 + 61.500000 18.0910 19.0910 0.0001 18.0910 19.0910 0.0001 + 61.750000 19.0315 20.0315 0.0001 19.0315 20.0315 0.0001 + 62.000000 19.4761 20.4761 0.0001 19.4761 20.4761 0.0001 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0.0001 + 130.500000 40.8069 41.8069 0.0001 40.8069 41.8069 0.0001 + 130.750000 39.7650 40.7650 0.0001 39.7650 40.7650 0.0001 + 131.000000 40.2980 41.2980 0.0001 40.2980 41.2980 0.0001 + 131.250000 41.9747 42.9747 0.0001 41.9747 42.9747 0.0001 + 131.500000 40.3756 41.3756 0.0000 40.3756 41.3756 0.0000 + 131.750000 41.2743 42.2743 0.0001 41.2743 42.2743 0.0001 + 132.000000 40.8975 41.8975 0.0001 40.8975 41.8975 0.0001 + 132.250000 40.9555 41.9555 0.0001 40.9555 41.9555 0.0001 + 132.500000 40.6201 41.6201 0.0000 40.6201 41.6201 0.0000 + 132.750000 41.5831 42.5831 0.0001 41.5831 42.5831 0.0001 + 133.000000 41.1452 42.1452 0.0000 41.1452 42.1452 0.0000 + 133.250000 41.9675 42.9675 0.0001 41.9675 42.9675 0.0001 + 133.500000 41.8360 42.8360 0.0001 41.8360 42.8360 0.0001 + 133.750000 41.9216 42.9216 0.0000 41.9216 42.9216 0.0000 + 134.000000 41.8315 42.8315 0.0001 41.8315 42.8315 0.0001 + 134.250000 41.3247 42.3247 0.0001 41.3247 42.3247 0.0001 + 134.500000 41.9998 42.9998 0.0001 41.9998 42.9998 0.0001 + 134.750000 41.0553 42.0553 0.0001 41.0553 42.0553 0.0001 + 135.000000 41.9978 42.9978 0.0001 41.9978 42.9978 0.0001 + 135.250000 41.9695 42.9695 0.0000 41.9695 42.9695 0.0000 + 135.500000 41.9529 42.9529 0.0001 41.9529 42.9529 0.0001 + 135.750000 41.8093 42.8093 0.0000 41.8093 42.8093 0.0000 + 136.000000 41.9968 42.9968 0.0001 41.9968 42.9968 0.0001 + 136.250000 41.9985 42.9985 0.0001 41.9985 42.9985 0.0001 diff --git a/regtest/rt40/config b/regtest/rt40/config new file mode 100644 index 000000000..a7b263882 --- /dev/null +++ b/regtest/rt40/config @@ -0,0 +1,2 @@ +type=driver +arg="--plumed plumed.dat --stride 50 --timestep 0.005 --ixyz ../../trajectories/diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" diff --git a/regtest/rt40/deriv.reference b/regtest/rt40/deriv.reference new file mode 100644 index 000000000..2b0d729dd --- /dev/null +++ b/regtest/rt40/deriv.reference @@ -0,0 +1,26209 @@ +#! FIELDS time parameter p2.X p2.Y p2.zzz p3.X p3.Y p3.zzz + 0.000000 0 2.9260362282 2.9260362282 0.0007364999 2.9260362282 2.9260362282 0.0007364999 + 0.000000 1 -3.2521220015 -3.2521220015 -0.0011345158 -3.2521220015 -3.2521220015 -0.0011345158 + 0.000000 2 4.2465134553 4.2465134553 -0.0003350149 4.2465134553 4.2465134553 -0.0003350149 + 0.000000 3 3.4250364870 3.4250364870 0.0007982217 3.4250364870 3.4250364870 0.0007982217 + 0.000000 4 -2.6709453366 -2.6709453366 0.0001459511 -2.6709453366 -2.6709453366 0.0001459511 + 0.000000 5 1.3293736704 1.3293736704 0.0003347256 1.3293736704 1.3293736704 0.0003347256 + 0.000000 6 3.5178292003 3.5178292003 0.0009655248 3.5178292003 3.5178292003 0.0009655248 + 0.000000 7 -5.9890419513 -5.9890419513 -0.0001821321 -5.9890419513 -5.9890419513 -0.0001821321 + 0.000000 8 -1.6193489773 -1.6193489773 0.0011577219 -1.6193489773 -1.6193489773 0.0011577219 + 0.000000 9 1.9162182711 1.9162182711 -0.0000238260 1.9162182711 1.9162182711 -0.0000238260 + 0.000000 10 0.4699685751 0.4699685751 0.0013975368 0.4699685751 0.4699685751 0.0013975368 + 0.000000 11 2.8295933897 2.8295933897 -0.0002009345 2.8295933897 2.8295933897 -0.0002009345 + 0.000000 12 0.9876265360 0.9876265360 -0.0005086067 0.9876265360 0.9876265360 -0.0005086067 + 0.000000 13 2.3938173679 2.3938173679 -0.0005146891 2.3938173679 2.3938173679 -0.0005146891 + 0.000000 14 4.1688620026 4.1688620026 -0.0016914395 4.1688620026 4.1688620026 -0.0016914395 + 0.000000 15 0.1735417028 0.1735417028 -0.0010245953 0.1735417028 0.1735417028 -0.0010245953 + 0.000000 16 1.0801284254 1.0801284254 0.0007403921 1.0801284254 1.0801284254 0.0007403921 + 0.000000 17 -1.5961213148 -1.5961213148 -0.0006277380 -1.5961213148 -1.5961213148 -0.0006277380 + 0.000000 18 -1.5872986368 -1.5872986368 -0.0038246637 -1.5872986368 -1.5872986368 -0.0038246637 + 0.000000 19 -0.4412413808 -0.4412413808 0.0001159386 -0.4412413808 -0.4412413808 0.0001159386 + 0.000000 20 -6.2162339366 -6.2162339366 -0.0018472658 -6.2162339366 -6.2162339366 -0.0018472658 + 0.000000 21 -3.0388305611 -3.0388305611 0.0016578198 -3.0388305611 -3.0388305611 0.0016578198 + 0.000000 22 6.4733215525 6.4733215525 -0.0005036695 6.4733215525 6.4733215525 -0.0005036695 + 0.000000 23 -1.0837056936 -1.0837056936 -0.0001071283 -1.0837056936 -1.0837056936 -0.0001071283 + 0.000000 24 2.5624907902 2.5624907902 -0.0001965643 2.5624907902 2.5624907902 -0.0001965643 + 0.000000 25 -2.8625424642 -2.8625424642 0.0001792672 -2.8625424642 -2.8625424642 0.0001792672 + 0.000000 26 -1.7195284385 -1.7195284385 0.0007366476 -1.7195284385 -1.7195284385 0.0007366476 + 0.000000 27 11.9692566949 11.9692566949 -0.0001475378 11.9692566949 11.9692566949 -0.0001475378 + 0.000000 28 -13.6867308042 -13.6867308042 -0.0006245693 -13.6867308042 -13.6867308042 -0.0006245693 + 0.000000 29 -4.4357109687 -4.4357109687 -0.0001621886 -4.4357109687 -4.4357109687 -0.0001621886 + 0.000000 30 -5.0026951059 -5.0026951059 0.0000455585 -5.0026951059 -5.0026951059 0.0000455585 + 0.000000 31 4.3407659481 4.3407659481 0.0001664656 4.3407659481 4.3407659481 0.0001664656 + 0.000000 32 1.2430615356 1.2430615356 0.0011061739 1.2430615356 1.2430615356 0.0011061739 + 0.000000 33 -12.2495838368 -12.2495838368 0.0010909694 -12.2495838368 -12.2495838368 0.0010909694 + 0.000000 34 12.4691622355 12.4691622355 -0.0004353065 12.4691622355 12.4691622355 -0.0004353065 + 0.000000 35 1.7572438576 1.7572438576 0.0017338759 1.7572438576 1.7572438576 0.0017338759 + 0.000000 36 -5.5996277699 -5.5996277699 0.0004311997 -5.5996277699 -5.5996277699 0.0004311997 + 0.000000 37 1.6754598342 1.6754598342 0.0006493308 1.6754598342 1.6754598342 0.0006493308 + 0.000000 38 1.0960014184 1.0960014184 -0.0000974352 1.0960014184 1.0960014184 -0.0000974352 + 0.000000 39 3.1239966250 3.1239966250 0.0001714287 3.1239966250 3.1239966250 0.0001714287 + 0.000000 40 -1.0554442301 -1.0554442301 -0.0003058261 -1.0554442301 -1.0554442301 -0.0003058261 + 0.000000 41 2.8719547452 2.8719547452 -0.0006186569 2.8719547452 2.8719547452 -0.0006186569 + 0.000000 42 -1.0554442301 -1.0554442301 -0.0003058261 -1.0554442301 -1.0554442301 -0.0003058261 + 0.000000 43 1.0982418907 1.0982418907 -0.0000063805 1.0982418907 1.0982418907 -0.0000063805 + 0.000000 44 -0.7439216587 -0.7439216587 -0.0000113257 -0.7439216587 -0.7439216587 -0.0000113257 + 0.000000 45 2.8719547452 2.8719547452 -0.0006186569 2.8719547452 2.8719547452 -0.0006186569 + 0.000000 46 -0.7439216587 -0.7439216587 -0.0000113257 -0.7439216587 -0.7439216587 -0.0000113257 + 0.000000 47 -1.7803734246 -1.7803734246 -0.0009650331 -1.7803734246 -1.7803734246 -0.0009650331 + 0.250000 0 0.1219806321 0.1219806321 -0.0006153301 0.1219806321 0.1219806321 -0.0006153301 + 0.250000 1 -0.2448781658 -0.2448781658 0.0001673359 -0.2448781658 -0.2448781658 0.0001673359 + 0.250000 2 0.2405572502 0.2405572502 -0.0012712165 0.2405572502 0.2405572502 -0.0012712165 + 0.250000 3 0.2478055025 0.2478055025 0.0000825426 0.2478055025 0.2478055025 0.0000825426 + 0.250000 4 -0.1345170178 -0.1345170178 0.0008852950 -0.1345170178 -0.1345170178 0.0008852950 + 0.250000 5 0.1122922584 0.1122922584 -0.0004153367 0.1122922584 0.1122922584 -0.0004153367 + 0.250000 6 0.2345966032 0.2345966032 -0.0003115932 0.2345966032 0.2345966032 -0.0003115932 + 0.250000 7 -0.2748335111 -0.2748335111 0.0016625539 -0.2748335111 -0.2748335111 0.0016625539 + 0.250000 8 -0.1120448435 -0.1120448435 0.0006143596 -0.1120448435 -0.1120448435 0.0006143596 + 0.250000 9 0.0954353010 0.0954353010 0.0004612441 0.0954353010 0.0954353010 0.0004612441 + 0.250000 10 0.0484446559 0.0484446559 -0.0004764941 0.0484446559 0.0484446559 -0.0004764941 + 0.250000 11 0.2160108501 0.2160108501 0.0002948852 0.2160108501 0.2160108501 0.0002948852 + 0.250000 12 0.0849992343 0.0849992343 0.0001103999 0.0849992343 0.0849992343 0.0001103999 + 0.250000 13 0.1117148212 0.1117148212 -0.0012211345 0.1117148212 0.1117148212 -0.0012211345 + 0.250000 14 0.1833074113 0.1833074113 -0.0006632231 0.1833074113 0.1833074113 -0.0006632231 + 0.250000 15 0.0517565403 0.0517565403 0.0007124441 0.0517565403 0.0517565403 0.0007124441 + 0.250000 16 0.1044623329 0.1044623329 -0.0004484055 0.1044623329 0.1044623329 -0.0004484055 + 0.250000 17 -0.0652331414 -0.0652331414 0.0005992563 -0.0652331414 -0.0652331414 0.0005992563 + 0.250000 18 -0.0968638342 -0.0968638342 0.0014027833 -0.0968638342 -0.0968638342 0.0014027833 + 0.250000 19 -0.0149873351 -0.0149873351 -0.0003441634 -0.0149873351 -0.0149873351 -0.0003441634 + 0.250000 20 -0.3999681924 -0.3999681924 0.0004160943 -0.3999681924 -0.3999681924 0.0004160943 + 0.250000 21 -0.1463479775 -0.1463479775 -0.0016585895 -0.1463479775 -0.1463479775 -0.0016585895 + 0.250000 22 0.3400432956 0.3400432956 0.0018497198 0.3400432956 0.3400432956 0.0018497198 + 0.250000 23 -0.0512081184 -0.0512081184 0.0004892743 -0.0512081184 -0.0512081184 0.0004892743 + 0.250000 24 0.1336637873 0.1336637873 0.0001034056 0.1336637873 0.1336637873 0.0001034056 + 0.250000 25 -0.1656378672 -0.1656378672 -0.0007702625 -0.1656378672 -0.1656378672 -0.0007702625 + 0.250000 26 -0.1030998690 -0.1030998690 -0.0005210495 -0.1030998690 -0.1030998690 -0.0005210495 + 0.250000 27 0.6738797038 0.6738797038 -0.0018678113 0.6738797038 0.6738797038 -0.0018678113 + 0.250000 28 -0.7529584516 -0.7529584516 0.0005334882 -0.7529584516 -0.7529584516 0.0005334882 + 0.250000 29 -0.2913326238 -0.2913326238 0.0003140864 -0.2913326238 -0.2913326238 0.0003140864 + 0.250000 30 -0.3052609882 -0.3052609882 0.0005468941 -0.3052609882 -0.3052609882 0.0005468941 + 0.250000 31 0.2301019091 0.2301019091 -0.0007438503 0.2301019091 0.2301019091 -0.0007438503 + 0.250000 32 0.1036701302 0.1036701302 -0.0004656214 0.1036701302 0.1036701302 -0.0004656214 + 0.250000 33 -0.7339109322 -0.7339109322 0.0010806449 -0.7339109322 -0.7339109322 0.0010806449 + 0.250000 34 0.6968945715 0.6968945715 -0.0004562335 0.6968945715 0.6968945715 -0.0004562335 + 0.250000 35 0.1284328354 0.1284328354 0.0005741070 0.1284328354 0.1284328354 0.0005741070 + 0.250000 36 -0.3617335723 -0.3617335723 -0.0000470345 -0.3617335723 -0.3617335723 -0.0000470345 + 0.250000 37 0.0561507625 0.0561507625 -0.0006378490 0.0561507625 0.0561507625 -0.0006378490 + 0.250000 38 0.0386160528 0.0386160528 0.0000343842 0.0386160528 0.0386160528 0.0000343842 + 0.250000 39 0.2199158594 0.2199158594 -0.0000796847 0.2199158594 0.2199158594 -0.0000796847 + 0.250000 40 -0.0793410083 -0.0793410083 0.0004674276 -0.0793410083 -0.0793410083 0.0004674276 + 0.250000 41 0.1795282572 0.1795282572 -0.0004917996 0.1795282572 0.1795282572 -0.0004917996 + 0.250000 42 -0.0793410083 -0.0793410083 0.0004674276 -0.0793410083 -0.0793410083 0.0004674276 + 0.250000 43 0.0997665353 0.0997665353 0.0002388204 0.0997665353 0.0997665353 0.0002388204 + 0.250000 44 -0.0318378063 -0.0318378063 0.0001868089 -0.0318378063 -0.0318378063 0.0001868089 + 0.250000 45 0.1795282572 0.1795282572 -0.0004917996 0.1795282572 0.1795282572 -0.0004917996 + 0.250000 46 -0.0318378063 -0.0318378063 0.0001868089 -0.0318378063 -0.0318378063 0.0001868089 + 0.250000 47 -0.0961281262 -0.0961281262 0.0001668336 -0.0961281262 -0.0961281262 0.0001668336 + 0.500000 0 0.7404412985 0.7404412985 -0.0003369195 0.7404412985 0.7404412985 -0.0003369195 + 0.500000 1 -1.5511574215 -1.5511574215 -0.0017494784 -1.5511574215 -1.5511574215 -0.0017494784 + 0.500000 2 1.3992772699 1.3992772699 0.0002680301 1.3992772699 1.3992772699 0.0002680301 + 0.500000 3 1.5162161779 1.5162161779 0.0000351006 1.5162161779 1.5162161779 0.0000351006 + 0.500000 4 -0.8588579471 -0.8588579471 -0.0000045471 -0.8588579471 -0.8588579471 -0.0000045471 + 0.500000 5 0.6400438657 0.6400438657 0.0000019151 0.6400438657 0.6400438657 0.0000019151 + 0.500000 6 1.4109250164 1.4109250164 0.0003456133 1.4109250164 1.4109250164 0.0003456133 + 0.500000 7 -1.6710908190 -1.6710908190 0.0011811737 -1.6710908190 -1.6710908190 0.0011811737 + 0.500000 8 -0.7159967274 -0.7159967274 0.0001216214 -0.7159967274 -0.7159967274 0.0001216214 + 0.500000 9 0.6114501384 0.6114501384 0.0001660265 0.6114501384 0.6114501384 0.0001660265 + 0.500000 10 0.2415336642 0.2415336642 0.0009076234 0.2415336642 0.2415336642 0.0009076234 + 0.500000 11 1.2987479004 1.2987479004 -0.0003540030 1.2987479004 1.2987479004 -0.0003540030 + 0.500000 12 0.5440967403 0.5440967403 -0.0004507566 0.5440967403 0.5440967403 -0.0004507566 + 0.500000 13 0.6107540175 0.6107540175 0.0004297332 0.6107540175 0.6107540175 0.0004297332 + 0.500000 14 1.0845981154 1.0845981154 -0.0006380617 1.0845981154 1.0845981154 -0.0006380617 + 0.500000 15 0.3344059716 0.3344059716 -0.0003340719 0.3344059716 0.3344059716 -0.0003340719 + 0.500000 16 0.6195986480 0.6195986480 0.0005460365 0.6195986480 0.6195986480 0.0005460365 + 0.500000 17 -0.3870950286 -0.3870950286 0.0001993233 -0.3870950286 -0.3870950286 0.0001993233 + 0.500000 18 -0.5966129045 -0.5966129045 0.0001461045 -0.5966129045 -0.5966129045 0.0001461045 + 0.500000 19 -0.0662678538 -0.0662678538 0.0007409917 -0.0662678538 -0.0662678538 0.0007409917 + 0.500000 20 -2.4035829997 -2.4035829997 0.0009219115 -2.4035829997 -2.4035829997 0.0009219115 + 0.500000 21 -0.8455698616 -0.8455698616 0.0002607488 -0.8455698616 -0.8455698616 0.0002607488 + 0.500000 22 2.0355806862 2.0355806862 -0.0014960752 2.0355806862 2.0355806862 -0.0014960752 + 0.500000 23 -0.2671835917 -0.2671835917 -0.0005522417 -0.2671835917 -0.2671835917 -0.0005522417 + 0.500000 24 0.7960838545 0.7960838545 0.0003291734 0.7960838545 0.7960838545 0.0003291734 + 0.500000 25 -0.9997388215 -0.9997388215 0.0005359922 -0.9997388215 -0.9997388215 0.0005359922 + 0.500000 26 -0.6518806147 -0.6518806147 0.0000922197 -0.6518806147 -0.6518806147 0.0000922197 + 0.500000 27 4.0467804923 4.0467804923 -0.0005809971 4.0467804923 4.0467804923 -0.0005809971 + 0.500000 28 -4.6125914943 -4.6125914943 0.0002992490 -4.6125914943 -4.6125914943 0.0002992490 + 0.500000 29 -1.9123364283 -1.9123364283 0.0005950574 -1.9123364283 -1.9123364283 0.0005950574 + 0.500000 30 -1.8621317845 -1.8621317845 0.0002401569 -1.8621317845 -1.8621317845 0.0002401569 + 0.500000 31 1.4644357999 1.4644357999 -0.0005412924 1.4644357999 1.4644357999 -0.0005412924 + 0.500000 32 0.6954294828 0.6954294828 -0.0005145802 0.6954294828 0.6954294828 -0.0005145802 + 0.500000 33 -4.4523853690 -4.4523853690 -0.0007485929 -4.4523853690 -4.4523853690 -0.0007485929 + 0.500000 34 4.3439763627 4.3439763627 0.0005026171 4.3439763627 4.3439763627 0.0005026171 + 0.500000 35 0.9323974778 0.9323974778 -0.0002335333 0.9323974778 0.9323974778 -0.0002335333 + 0.500000 36 -2.2436997703 -2.2436997703 0.0009284139 -2.2436997703 -2.2436997703 0.0009284139 + 0.500000 37 0.4438251787 0.4438251787 -0.0013520237 0.4438251787 0.4438251787 -0.0013520237 + 0.500000 38 0.2875812783 0.2875812783 0.0000923412 0.2875812783 0.2875812783 0.0000923412 + 0.500000 39 1.3016094009 1.3016094009 -0.0002773837 1.3016094009 1.3016094009 -0.0002773837 + 0.500000 40 -0.4815397990 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136.000000 39 -0.0037187706 -0.0037187706 -0.0002134830 -0.0037187706 -0.0037187706 -0.0002134830 + 136.000000 40 0.0677533501 0.0677533501 0.0000640746 0.0677533501 0.0677533501 0.0000640746 + 136.000000 41 0.0480572382 0.0480572382 -0.0003916075 0.0480572382 0.0480572382 -0.0003916075 + 136.000000 42 0.0677533501 0.0677533501 0.0000640746 0.0677533501 0.0677533501 0.0000640746 + 136.000000 43 0.0609095438 0.0609095438 -0.0000304133 0.0609095438 0.0609095438 -0.0000304133 + 136.000000 44 0.0337044967 0.0337044967 0.0001195452 0.0337044967 0.0337044967 0.0001195452 + 136.000000 45 0.0480572382 0.0480572382 -0.0003916075 0.0480572382 0.0480572382 -0.0003916075 + 136.000000 46 0.0337044967 0.0337044967 0.0001195452 0.0337044967 0.0337044967 0.0001195452 + 136.000000 47 -0.0376770478 -0.0376770478 -0.0000764159 -0.0376770478 -0.0376770478 -0.0000764159 + 136.250000 0 0.0081827837 0.0081827837 0.0008246806 0.0081827837 0.0081827837 0.0008246806 + 136.250000 1 0.0457605256 0.0457605256 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0.0001947900 + 136.250000 12 0.0806608574 0.0806608574 0.0003422186 0.0806608574 0.0806608574 0.0003422186 + 136.250000 13 -0.0668961772 -0.0668961772 -0.0002393531 -0.0668961772 -0.0668961772 -0.0002393531 + 136.250000 14 0.1095579806 0.1095579806 0.0009283469 0.1095579806 0.1095579806 0.0009283469 + 136.250000 15 -0.0131702142 -0.0131702142 -0.0003678238 -0.0131702142 -0.0131702142 -0.0003678238 + 136.250000 16 0.0043460630 0.0043460630 -0.0003225824 0.0043460630 0.0043460630 -0.0003225824 + 136.250000 17 -0.0209328526 -0.0209328526 0.0000581941 -0.0209328526 -0.0209328526 0.0000581941 + 136.250000 18 -0.0023180493 -0.0023180493 -0.0002911416 -0.0023180493 -0.0023180493 -0.0002911416 + 136.250000 19 -0.0056195877 -0.0056195877 -0.0003712091 -0.0056195877 -0.0056195877 -0.0003712091 + 136.250000 20 -0.0167772473 -0.0167772473 0.0002264574 -0.0167772473 -0.0167772473 0.0002264574 + 136.250000 21 -0.0115271127 -0.0115271127 -0.0002080082 -0.0115271127 -0.0115271127 -0.0002080082 + 136.250000 22 -0.0028592986 -0.0028592986 -0.0002534803 -0.0028592986 -0.0028592986 -0.0002534803 + 136.250000 23 -0.0178756305 -0.0178756305 -0.0005416719 -0.0178756305 -0.0178756305 -0.0005416719 + 136.250000 24 0.0130288154 0.0130288154 -0.0002638359 0.0130288154 0.0130288154 -0.0002638359 + 136.250000 25 0.0156065303 0.0156065303 0.0002579608 0.0156065303 0.0156065303 0.0002579608 + 136.250000 26 -0.0379718255 -0.0379718255 0.0010074622 -0.0379718255 -0.0379718255 0.0010074622 + 136.250000 27 0.0508672487 0.0508672487 0.0007332252 0.0508672487 0.0508672487 0.0007332252 + 136.250000 28 0.1374598913 0.1374598913 0.0018042369 0.1374598913 0.1374598913 0.0018042369 + 136.250000 29 -0.1024511061 -0.1024511061 -0.0002591881 -0.1024511061 -0.1024511061 -0.0002591881 + 136.250000 30 -0.0135197308 -0.0135197308 -0.0002191088 -0.0135197308 -0.0135197308 -0.0002191088 + 136.250000 31 -0.0775825432 -0.0775825432 -0.0018173956 -0.0775825432 -0.0775825432 -0.0018173956 + 136.250000 32 0.0296360610 0.0296360610 0.0010009835 0.0296360610 0.0296360610 0.0010009835 + 136.250000 33 -0.0407992920 -0.0407992920 -0.0005631602 -0.0407992920 -0.0407992920 -0.0005631602 + 136.250000 34 -0.1651730190 -0.1651730190 -0.0016631683 -0.1651730190 -0.1651730190 -0.0016631683 + 136.250000 35 0.0687905890 0.0687905890 -0.0006437880 0.0687905890 0.0687905890 -0.0006437880 + 136.250000 36 -0.0221204135 -0.0221204135 0.0009734292 -0.0221204135 -0.0221204135 0.0009734292 + 136.250000 37 -0.0620608734 -0.0620608734 0.0003256948 -0.0620608734 -0.0620608734 0.0003256948 + 136.250000 38 0.0325822254 0.0325822254 -0.0008270782 0.0325822254 0.0325822254 -0.0008270782 + 136.250000 39 -0.0027771978 -0.0027771978 -0.0002031460 -0.0027771978 -0.0027771978 -0.0002031460 + 136.250000 40 0.0295079830 0.0295079830 0.0001865015 0.0295079830 0.0295079830 0.0001865015 + 136.250000 41 0.0242396873 0.0242396873 -0.0001586063 0.0242396873 0.0242396873 -0.0001586063 + 136.250000 42 0.0295079830 0.0295079830 0.0001865015 0.0295079830 0.0295079830 0.0001865015 + 136.250000 43 0.0245578352 0.0245578352 0.0005206946 0.0245578352 0.0245578352 0.0005206946 + 136.250000 44 0.0167729657 0.0167729657 0.0001432883 0.0167729657 0.0167729657 0.0001432883 + 136.250000 45 0.0242396873 0.0242396873 -0.0001586063 0.0242396873 0.0242396873 -0.0001586063 + 136.250000 46 0.0167729657 0.0167729657 0.0001432883 0.0167729657 0.0167729657 0.0001432883 + 136.250000 47 -0.0136059298 -0.0136059298 0.0002365848 -0.0136059298 -0.0136059298 0.0002365848 diff --git a/regtest/rt40/plumed.dat b/regtest/rt40/plumed.dat new file mode 100644 index 000000000..a40af9f50 --- /dev/null +++ b/regtest/rt40/plumed.dat @@ -0,0 +1,4 @@ +p2: PROPERTYMAP REFERENCE=../../trajectories/path_msd/allv.pdb PROPERTY=X,Y LAMBDA=69087 +p3: PROPERTYMAP REFERENCE=../../trajectories/path_msd/allv.pdb PROPERTY=X,Y LAMBDA=69087 NEIGH_SIZE=8 NEIGH_STRIDE=0.2 +PRINT ARG=p2.X,p2.Y,p2.zzz,p3.X,p3.Y,p3.zzz STRIDE=1 FILE=colvar FMT=%8.4f +DUMPDERIVATIVES ARG=p2.X,p2.Y,p2.zzz,p3.X,p3.Y,p3.zzz STRIDE=1 FILE=deriv diff --git a/regtest/trajectories/diala_traj_nm.xyz b/regtest/trajectories/diala_traj_nm.xyz index da48b1cb1..6ccd2c0e4 100644 --- a/regtest/trajectories/diala_traj_nm.xyz +++ b/regtest/trajectories/diala_traj_nm.xyz @@ -1,5 +1,5 @@ 22 -100000. 100000. 100000. +10. 10. 10. CL -0.311 0.036 0.195 HL1 -0.325 0.132 0.249 HL2 -0.378 0.044 0.107 @@ -23,7 +23,7 @@ HR1 0.33 0.154 0.175 HR2 0.221 0.254 0.283 HR3 0.28 0.102 0.342 22 -100000. 100000. 100000. +10. 10. 10. CL -0.325 0.035 0.189 HL1 -0.384 0.063 0.099 HL2 -0.389 -0.049 0.226 @@ -47,7 +47,7 @@ HR1 0.219 0.228 0.278 HR2 0.256 0.075 0.364 HR3 0.341 0.11 0.213 22 -100000. 100000. 100000. +10. 10. 10. CL -0.323 0.019 0.208 HL1 -0.335 -0.021 0.311 HL2 -0.329 0.128 0.228 @@ -71,7 +71,7 @@ HR1 0.34 0.04 0.258 HR2 0.288 0.201 0.221 HR3 0.221 0.122 0.371 22 -100000. 100000. 100000. +10. 10. 10. CL -0.317 0.025 0.201 HL1 -0.368 0.057 0.107 HL2 -0.365 -0.069 0.236 @@ -95,7 +95,7 @@ HR1 0.266 0.236 0.228 HR2 0.201 0.153 0.366 HR3 0.344 0.083 0.265 22 -100000. 100000. 100000. +10. 10. 10. CL -0.312 0.019 0.207 HL1 -0.383 -0.051 0.159 HL2 -0.326 0.005 0.316 @@ -119,7 +119,7 @@ HR1 0.343 0.111 0.236 HR2 0.215 0.222 0.298 HR3 0.257 0.057 0.373 22 -100000. 100000. 100000. +10. 10. 10. CL -0.314 0.037 0.211 HL1 -0.394 -0.007 0.148 HL2 -0.326 0.011 0.318 @@ -143,7 +143,7 @@ HR1 0.342 0.107 0.229 HR2 0.215 0.24 0.259 HR3 0.243 0.112 0.375 22 -100000. 100000. 100000. +10. 10. 10. CL -0.32 0.012 0.189 HL1 -0.388 -0.067 0.152 HL2 -0.335 0.04 0.296 @@ -167,7 +167,7 @@ HR1 0.338 0.136 0.185 HR2 0.239 0.201 0.328 HR3 0.303 0.044 0.335 22 -100000. 100000. 100000. +10. 10. 10. CL -0.318 0.044 0.199 HL1 -0.353 0.01 0.299 HL2 -0.327 0.155 0.192 @@ -191,7 +191,7 @@ HR1 0.279 0.076 0.359 HR2 0.338 0.143 0.202 HR3 0.21 0.232 0.292 22 -100000. 100000. 100000. +10. 10. 10. CL -0.309 0.023 0.206 HL1 -0.386 -0.03 0.146 HL2 -0.338 0.009 0.313 @@ -215,7 +215,7 @@ HR1 0.235 0.098 0.37 HR2 0.344 0.092 0.235 HR3 0.233 0.232 0.246 22 -100000. 100000. 100000. +10. 10. 10. CL -0.312 0.019 0.202 HL1 -0.331 0.119 0.156 HL2 -0.389 -0.049 0.16 @@ -239,7 +239,7 @@ HR1 0.246 0.086 0.381 HR2 0.343 0.115 0.234 HR3 0.231 0.232 0.281 22 -100000. 100000. 100000. +10. 10. 10. CL -0.319 0.035 0.205 HL1 -0.374 0.059 0.112 HL2 -0.359 -0.054 0.259 @@ -263,7 +263,7 @@ HR1 0.253 0.086 0.363 HR2 0.353 0.096 0.219 HR3 0.239 0.229 0.244 22 -100000. 100000. 100000. +10. 10. 10. CL -0.321 0.024 0.202 HL1 -0.352 0.096 0.123 HL2 -0.386 -0.065 0.187 @@ -287,7 +287,7 @@ HR1 0.283 0.055 0.348 HR2 0.338 0.143 0.203 HR3 0.225 0.22 0.313 22 -100000. 100000. 100000. +10. 10. 10. CL -0.318 0.045 0.196 HL1 -0.319 0.155 0.186 HL2 -0.384 0.011 0.113 @@ -311,7 +311,7 @@ HR1 0.34 0.058 0.276 HR2 0.277 0.218 0.221 HR3 0.223 0.146 0.375 22 -100000. 100000. 100000. +10. 10. 10. CL -0.311 0.032 0.195 HL1 -0.315 0.131 0.245 HL2 -0.368 0.032 0.1 @@ -335,7 +335,7 @@ HR1 0.334 0.122 0.183 HR2 0.243 0.259 0.252 HR3 0.269 0.114 0.356 22 -100000. 100000. 100000. +10. 10. 10. CL -0.324 0.031 0.191 HL1 -0.379 0.062 0.099 HL2 -0.379 -0.055 0.236 @@ -359,7 +359,7 @@ HR1 0.341 0.11 0.225 HR2 0.221 0.233 0.259 HR3 0.225 0.096 0.374 22 -100000. 100000. 100000. +10. 10. 10. CL -0.327 0.018 0.214 HL1 -0.395 0.043 0.13 HL2 -0.361 -0.078 0.259 @@ -383,7 +383,7 @@ HR1 0.336 0.047 0.245 HR2 0.282 0.208 0.225 HR3 0.226 0.119 0.372 22 -100000. 100000. 100000. +10. 10. 10. CL -0.319 0.027 0.2 HL1 -0.393 0.034 0.117 HL2 -0.361 -0.065 0.246 @@ -407,7 +407,7 @@ HR1 0.334 0.15 0.203 HR2 0.204 0.234 0.293 HR3 0.271 0.078 0.355 22 -100000. 100000. 100000. +10. 10. 10. CL -0.31 0.022 0.209 HL1 -0.396 -0.012 0.147 HL2 -0.327 -0.038 0.301 @@ -431,7 +431,7 @@ HR1 0.33 0.058 0.295 HR2 0.252 0.222 0.262 HR3 0.202 0.102 0.388 22 -100000. 100000. 100000. +10. 10. 10. CL -0.312 0.035 0.219 HL1 -0.392 0.004 0.148 HL2 -0.327 0.005 0.324 @@ -455,7 +455,7 @@ HR1 0.207 0.241 0.277 HR2 0.272 0.088 0.355 HR3 0.325 0.128 0.191 22 -100000. 100000. 100000. +10. 10. 10. CL -0.316 0.016 0.193 HL1 -0.313 0.068 0.291 HL2 -0.365 0.077 0.115 @@ -479,7 +479,7 @@ HR1 0.242 0.11 0.374 HR2 0.351 0.051 0.25 HR3 0.297 0.212 0.233 22 -100000. 100000. 100000. +10. 10. 10. CL -0.314 0.045 0.2 HL1 -0.354 0.075 0.101 HL2 -0.376 -0.041 0.232 @@ -503,7 +503,7 @@ HR1 0.204 0.16 0.374 HR2 0.334 0.077 0.28 HR3 0.271 0.23 0.223 22 -100000. 100000. 100000. +10. 10. 10. CL -0.31 0.022 0.204 HL1 -0.321 0.032 0.315 HL2 -0.346 0.122 0.172 @@ -527,7 +527,7 @@ HR1 0.296 0.202 0.22 HR2 0.201 0.158 0.367 HR3 0.315 0.044 0.283 22 -100000. 100000. 100000. +10. 10. 10. CL -0.315 0.02 0.201 HL1 -0.391 -0.045 0.152 HL2 -0.329 0.007 0.311 @@ -551,7 +551,7 @@ HR1 0.209 0.124 0.388 HR2 0.334 0.075 0.269 HR3 0.26 0.231 0.249 22 -100000. 100000. 100000. +10. 10. 10. CL -0.321 0.033 0.208 HL1 -0.322 0.143 0.222 HL2 -0.393 -0.008 0.134 @@ -575,7 +575,7 @@ HR1 0.322 0.045 0.29 HR2 0.29 0.205 0.213 HR3 0.202 0.153 0.359 22 -100000. 100000. 100000. +10. 10. 10. CL -0.319 0.025 0.206 HL1 -0.336 0.064 0.308 HL2 -0.357 0.101 0.134 @@ -599,7 +599,7 @@ HR1 0.249 0.234 0.257 HR2 0.246 0.107 0.377 HR3 0.346 0.082 0.236 22 -100000. 100000. 100000. +10. 10. 10. CL -0.319 0.043 0.199 HL1 -0.369 0.042 0.099 HL2 -0.37 -0.01 0.282 @@ -623,7 +623,7 @@ HR1 0.34 0.109 0.213 HR2 0.235 0.237 0.274 HR3 0.255 0.085 0.371 22 -100000. 100000. 100000. +10. 10. 10. CL -0.31 0.043 0.193 HL1 -0.337 0.011 0.296 HL2 -0.338 0.147 0.165 @@ -647,7 +647,7 @@ HR1 0.33 0.075 0.258 HR2 0.28 0.24 0.205 HR3 0.226 0.181 0.361 22 -100000. 100000. 100000. +10. 10. 10. CL -0.319 0.033 0.197 HL1 -0.338 0.136 0.16 HL2 -0.397 -0.028 0.146 @@ -671,7 +671,7 @@ HR1 0.224 0.234 0.248 HR2 0.22 0.114 0.379 HR3 0.333 0.086 0.243 22 -100000. 100000. 100000. +10. 10. 10. CL -0.322 0.015 0.213 HL1 -0.371 0.075 0.133 HL2 -0.376 -0.08 0.231 @@ -695,7 +695,7 @@ HR1 0.273 0.211 0.223 HR2 0.21 0.142 0.371 HR3 0.332 0.045 0.273 22 -100000. 100000. 100000. +10. 10. 10. CL -0.315 0.023 0.198 HL1 -0.369 0.078 0.118 HL2 -0.361 -0.077 0.218 @@ -719,7 +719,7 @@ HR1 0.203 0.15 0.371 HR2 0.334 0.084 0.266 HR3 0.254 0.242 0.225 22 -100000. 100000. 100000. +10. 10. 10. CL -0.308 0.023 0.211 HL1 -0.393 -0.037 0.172 HL2 -0.319 -0.001 0.319 @@ -743,7 +743,7 @@ HR1 0.332 0.121 0.228 HR2 0.202 0.223 0.314 HR3 0.241 0.062 0.376 22 -100000. 100000. 100000. +10. 10. 10. CL -0.311 0.039 0.214 HL1 -0.294 0.096 0.308 HL2 -0.356 0.107 0.139 @@ -767,7 +767,7 @@ HR1 0.339 0.118 0.205 HR2 0.216 0.243 0.258 HR3 0.257 0.106 0.362 22 -100000. 100000. 100000. +10. 10. 10. CL -0.311 0.017 0.194 HL1 -0.32 0.039 0.303 HL2 -0.337 0.108 0.137 @@ -791,7 +791,7 @@ HR1 0.3 0.185 0.206 HR2 0.224 0.157 0.369 HR3 0.327 0.031 0.285 22 -100000. 100000. 100000. +10. 10. 10. CL -0.315 0.043 0.206 HL1 -0.389 -0.015 0.146 HL2 -0.336 0.034 0.314 @@ -815,7 +815,7 @@ HR1 0.215 0.248 0.263 HR2 0.228 0.098 0.368 HR3 0.34 0.132 0.226 22 -100000. 100000. 100000. +10. 10. 10. CL -0.308 0.017 0.205 HL1 -0.341 0.112 0.157 HL2 -0.387 -0.06 0.201 @@ -839,7 +839,7 @@ HR1 0.326 0.124 0.215 HR2 0.204 0.229 0.307 HR3 0.247 0.074 0.366 22 -100000. 100000. 100000. +10. 10. 10. 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CL -0.307 0.028 0.227 HL1 -0.339 -0.035 0.313 HL2 -0.309 0.132 0.268 @@ -3623,7 +3623,7 @@ HR1 0.255 0.094 0.344 HR2 0.317 0.17 0.198 HR3 0.193 0.26 0.301 22 -100000. 100000. 100000. +10. 10. 10. CL -0.311 0.015 0.225 HL1 -0.315 -0.022 0.329 HL2 -0.322 0.125 0.242 @@ -3647,7 +3647,7 @@ HR1 0.182 0.216 0.341 HR2 0.285 0.09 0.297 HR3 0.281 0.235 0.188 22 -100000. 100000. 100000. +10. 10. 10. CL -0.318 0.014 0.211 HL1 -0.317 0.036 0.32 HL2 -0.344 0.104 0.151 @@ -3671,7 +3671,7 @@ HR1 0.194 0.215 0.353 HR2 0.291 0.082 0.284 HR3 0.281 0.224 0.185 22 -100000. 100000. 100000. +10. 10. 10. CL -0.311 0.014 0.227 HL1 -0.386 0.019 0.145 HL2 -0.329 -0.068 0.299 @@ -3695,7 +3695,7 @@ HR1 0.323 0.103 0.223 HR2 0.261 0.262 0.238 HR3 0.22 0.14 0.368 22 -100000. 100000. 100000. +10. 10. 10. CL -0.313 0.009 0.212 HL1 -0.335 0.108 0.165 HL2 -0.389 -0.064 0.177 @@ -3719,7 +3719,7 @@ HR1 0.271 0.25 0.21 HR2 0.209 0.204 0.364 HR3 0.304 0.082 0.281 22 -100000. 100000. 100000. +10. 10. 10. CL -0.308 0.041 0.22 HL1 -0.383 0.024 0.14 HL2 -0.345 -0.005 0.314 @@ -3743,7 +3743,7 @@ HR1 0.225 0.279 0.233 HR2 0.229 0.155 0.369 HR3 0.314 0.125 0.219 22 -100000. 100000. 100000. +10. 10. 10. CL -0.306 0.024 0.203 HL1 -0.379 -0.058 0.22 HL2 -0.295 0.071 0.303 @@ -3767,7 +3767,7 @@ HR1 0.211 0.166 0.352 HR2 0.319 0.172 0.208 HR3 0.209 0.305 0.247 22 -100000. 100000. 100000. +10. 10. 10. CL -0.317 0.017 0.219 HL1 -0.337 0.123 0.194 HL2 -0.386 -0.057 0.172 @@ -3791,7 +3791,7 @@ HR1 0.193 0.26 0.311 HR2 0.244 0.087 0.329 HR3 0.305 0.184 0.187 22 -100000. 100000. 100000. +10. 10. 10. CL -0.312 0.011 0.22 HL1 -0.374 0.064 0.144 HL2 -0.355 -0.083 0.259 @@ -3815,7 +3815,7 @@ HR1 0.171 0.228 0.341 HR2 0.27 0.075 0.31 HR3 0.284 0.224 0.199 22 -100000. 100000. 100000. +10. 10. 10. CL -0.311 0.009 0.222 HL1 -0.392 0.002 0.146 HL2 -0.338 -0.072 0.294 @@ -3839,7 +3839,7 @@ HR1 0.288 0.09 0.271 HR2 0.279 0.251 0.187 HR3 0.189 0.231 0.335 22 -100000. 100000. 100000. +10. 10. 10. CL -0.309 0.013 0.227 HL1 -0.298 0.084 0.312 HL2 -0.362 0.069 0.148 @@ -3863,7 +3863,7 @@ HR1 0.272 0.255 0.221 HR2 0.164 0.218 0.358 HR3 0.28 0.095 0.301 22 -100000. 100000. 100000. +10. 10. 10. CL -0.309 0.031 0.228 HL1 -0.288 0.098 0.314 HL2 -0.372 0.079 0.15 @@ -3887,7 +3887,7 @@ HR1 0.325 0.149 0.199 HR2 0.214 0.248 0.308 HR3 0.234 0.088 0.351 22 -100000. 100000. 100000. +10. 10. 10. CL -0.307 0.014 0.207 HL1 -0.347 -0.073 0.263 HL2 -0.3 0.102 0.274 @@ -3911,7 +3911,7 @@ HR1 0.215 0.273 0.29 HR2 0.238 0.103 0.351 HR3 0.315 0.161 0.192 22 -100000. 100000. 100000. +10. 10. 10. CL -0.305 0.028 0.23 HL1 -0.331 -0.05 0.305 HL2 -0.302 0.133 0.266 @@ -3935,7 +3935,7 @@ HR1 0.269 0.086 0.322 HR2 0.298 0.214 0.191 HR3 0.194 0.248 0.332 22 -100000. 100000. 100000. +10. 10. 10. CL -0.31 0.014 0.229 HL1 -0.31 -0.014 0.337 HL2 -0.315 0.125 0.24 @@ -3959,7 +3959,7 @@ HR1 0.195 0.274 0.291 HR2 0.222 0.109 0.349 HR3 0.31 0.176 0.201 22 -100000. 100000. 100000. +10. 10. 10. CL -0.317 0.016 0.211 HL1 -0.305 0.059 0.313 HL2 -0.353 0.098 0.145 @@ -3983,7 +3983,7 @@ HR1 0.194 0.169 0.366 HR2 0.307 0.108 0.248 HR3 0.254 0.271 0.215 22 -100000. 100000. 100000. +10. 10. 10. CL -0.311 0.015 0.23 HL1 -0.293 0.048 0.334 HL2 -0.351 0.104 0.176 @@ -4007,7 +4007,7 @@ HR1 0.217 0.135 0.362 HR2 0.324 0.108 0.22 HR3 0.256 0.268 0.246 22 -100000. 100000. 100000. +10. 10. 10. CL -0.312 0.005 0.213 HL1 -0.313 0.076 0.298 HL2 -0.366 0.056 0.13 @@ -4031,7 +4031,7 @@ HR1 0.211 0.264 0.299 HR2 0.248 0.096 0.35 HR3 0.328 0.161 0.207 22 -100000. 100000. 100000. +10. 10. 10. CL -0.306 0.038 0.226 HL1 -0.354 0.107 0.154 HL2 -0.373 -0.051 0.225 @@ -4055,7 +4055,7 @@ HR1 0.312 0.2 0.187 HR2 0.199 0.279 0.289 HR3 0.266 0.107 0.332 22 -100000. 100000. 100000. +10. 10. 10. CL -0.306 0.022 0.209 HL1 -0.308 0.024 0.32 HL2 -0.324 0.126 0.176 @@ -4079,7 +4079,7 @@ HR1 0.181 0.271 0.308 HR2 0.274 0.121 0.305 HR3 0.29 0.244 0.169 22 -100000. 100000. 100000. +10. 10. 10. CL -0.312 0.018 0.213 HL1 -0.329 0.126 0.192 HL2 -0.39 -0.041 0.162 @@ -4103,7 +4103,7 @@ HR1 0.187 0.238 0.331 HR2 0.282 0.086 0.296 HR3 0.29 0.232 0.186 22 -100000. 100000. 100000. +10. 10. 10. CL -0.315 0.01 0.221 HL1 -0.364 0.09 0.162 HL2 -0.382 -0.079 0.224 @@ -4127,7 +4127,7 @@ HR1 0.178 0.178 0.364 HR2 0.304 0.087 0.263 HR3 0.261 0.262 0.234 22 -100000. 100000. 100000. +10. 10. 10. CL -0.314 0.008 0.222 HL1 -0.392 0.006 0.143 HL2 -0.346 -0.08 0.282 @@ -4151,7 +4151,7 @@ HR1 0.312 0.148 0.198 HR2 0.203 0.293 0.254 HR3 0.214 0.151 0.354 22 -100000. 100000. 100000. +10. 10. 10. CL -0.303 0.014 0.225 HL1 -0.318 -0.021 0.329 HL2 -0.31 0.123 0.245 @@ -4175,7 +4175,7 @@ HR1 0.25 0.088 0.318 HR2 0.288 0.244 0.217 HR3 0.164 0.235 0.346 22 -100000. 100000. 100000. +10. 10. 10. CL -0.313 0.026 0.231 HL1 -0.397 -0.034 0.19 HL2 -0.304 0.015 0.341 @@ -4199,7 +4199,7 @@ HR1 0.31 0.088 0.225 HR2 0.254 0.262 0.252 HR3 0.216 0.138 0.37 22 -100000. 100000. 100000. +10. 10. 10. 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CL -0.285 -0.099 0.193 HL1 -0.243 -0.194 0.234 HL2 -0.348 -0.054 0.272 @@ -12791,7 +12791,7 @@ HR1 0.316 0.074 0.231 HR2 0.281 0.252 0.227 HR3 0.221 0.143 0.363 22 -100000. 100000. 100000. +10. 10. 10. CL -0.264 -0.112 0.189 HL1 -0.371 -0.092 0.169 HL2 -0.246 -0.207 0.134 @@ -12815,7 +12815,7 @@ HR1 0.314 0.056 0.245 HR2 0.324 0.223 0.186 HR3 0.24 0.189 0.341 22 -100000. 100000. 100000. +10. 10. 10. CL -0.293 -0.098 0.193 HL1 -0.377 -0.025 0.192 HL2 -0.318 -0.182 0.125 @@ -12839,7 +12839,7 @@ HR1 0.335 0.109 0.184 HR2 0.259 0.253 0.239 HR3 0.239 0.099 0.345 22 -100000. 100000. 100000. +10. 10. 10. CL -0.279 -0.113 0.204 HL1 -0.365 -0.108 0.133 HL2 -0.235 -0.214 0.217 @@ -12863,7 +12863,7 @@ HR1 0.223 0.195 0.34 HR2 0.276 0.026 0.291 HR3 0.314 0.18 0.195 22 -100000. 100000. 100000. +10. 10. 10. CL -0.294 -0.11 0.191 HL1 -0.382 -0.09 0.126 HL2 -0.254 -0.212 0.172 @@ -12887,7 +12887,7 @@ HR1 0.258 0.26 0.243 HR2 0.222 0.125 0.358 HR3 0.337 0.104 0.213 22 -100000. 100000. 100000. +10. 10. 10. CL -0.278 -0.106 0.197 HL1 -0.355 -0.113 0.118 HL2 -0.224 -0.204 0.202 @@ -12911,7 +12911,7 @@ HR1 0.191 0.142 0.364 HR2 0.32 0.086 0.25 HR3 0.262 0.252 0.248 22 -100000. 100000. 100000. +10. 10. 10. CL -0.276 -0.105 0.214 HL1 -0.224 -0.168 0.289 HL2 -0.362 -0.055 0.262 @@ -12935,7 +12935,7 @@ HR1 0.308 0.195 0.202 HR2 0.203 0.204 0.349 HR3 0.271 0.057 0.316 22 -100000. 100000. 100000. +10. 10. 10. CL -0.274 -0.126 0.195 HL1 -0.283 -0.128 0.306 HL2 -0.374 -0.094 0.157 @@ -12959,7 +12959,7 @@ HR1 0.225 0.162 0.364 HR2 0.299 0.043 0.261 HR3 0.299 0.215 0.203 22 -100000. 100000. 100000. +10. 10. 10. CL -0.281 -0.109 0.209 HL1 -0.252 -0.172 0.296 HL2 -0.375 -0.06 0.242 @@ -12983,7 +12983,7 @@ HR1 0.279 0.252 0.231 HR2 0.215 0.132 0.361 HR3 0.331 0.086 0.228 22 -100000. 100000. 100000. +10. 10. 10. CL -0.274 -0.099 0.213 HL1 -0.246 -0.13 0.316 HL2 -0.374 -0.05 0.218 @@ -13007,7 +13007,7 @@ HR1 0.21 0.193 0.339 HR2 0.278 0.038 0.286 HR3 0.307 0.205 0.199 22 -100000. 100000. 100000. +10. 10. 10. CL -0.288 -0.108 0.199 HL1 -0.36 -0.057 0.266 HL2 -0.342 -0.131 0.104 @@ -13031,7 +13031,7 @@ HR1 0.291 0.056 0.299 HR2 0.319 0.171 0.171 HR3 0.239 0.237 0.291 22 -100000. 100000. 100000. +10. 10. 10. CL -0.287 -0.112 0.206 HL1 -0.34 -0.154 0.118 HL2 -0.238 -0.19 0.269 @@ -13055,7 +13055,7 @@ HR1 0.307 0.045 0.243 HR2 0.303 0.221 0.22 HR3 0.217 0.144 0.356 22 -100000. 100000. 100000. +10. 10. 10. CL -0.282 -0.109 0.199 HL1 -0.357 -0.049 0.255 HL2 -0.341 -0.158 0.119 @@ -13079,7 +13079,7 @@ HR1 0.204 0.138 0.363 HR2 0.316 0.05 0.247 HR3 0.303 0.221 0.24 22 -100000. 100000. 100000. +10. 10. 10. CL -0.28 -0.101 0.192 HL1 -0.369 -0.048 0.231 HL2 -0.303 -0.176 0.114 diff --git a/src/Action.h b/src/Action.h index 6df3bedeb..5717c0f1b 100644 --- a/src/Action.h +++ b/src/Action.h @@ -231,11 +231,11 @@ public: /// Calculate the action given a pdb file as input. This is used to initialize /// things like distance from a point in CV map space given a pdb as an input file - void calculateFromPDB( const PDB& pdb ); + void calculateFromPDB( const PDB& ); /// This is overwritten in ActionAtomistic so that we can read /// the atoms from the pdb input file rather than taking them from the /// MD code - virtual void readAtomsFromPDB( const PDB& pdb ){} + virtual void readAtomsFromPDB( const PDB& ){} }; ///////////////////// diff --git a/src/ColvarPathMSD.cpp b/src/ColvarPathMSD.cpp index 79ff597f9..f057f0fd7 100644 --- a/src/ColvarPathMSD.cpp +++ b/src/ColvarPathMSD.cpp @@ -20,7 +20,6 @@ along with plumed. If not, see <http://www.gnu.org/licenses/>. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "ColvarPathMSDBase.h" -#include "PlumedMain.h" using namespace std; @@ -51,6 +50,8 @@ recommended for perfomance) while PROPERTY=X,Y allows to do an "isomap" style kind of path (a-la Spiwok) where property is in the form of a REMARK line (note no spaces!!!) in the REFERENCE e.g. + +\verbatim REMARK X=1 Y=2 ATOM 1 CL ALA 1 -3.171 0.295 2.045 1.00 1.00 ATOM 5 CLP ALA 1 -1.819 -0.143 1.679 1.00 1.00 @@ -61,6 +62,7 @@ ATOM 1 CL ALA 1 -3.175 0.365 2.024 1.00 1.00 ATOM 5 CLP ALA 1 -1.814 -0.106 1.685 1.00 1.00 .... END +\endverbatim */ //+ENDPLUMEDOC diff --git a/src/ColvarPathMSDBase.cpp b/src/ColvarPathMSDBase.cpp index 40660580c..56108be10 100644 --- a/src/ColvarPathMSDBase.cpp +++ b/src/ColvarPathMSDBase.cpp @@ -40,10 +40,10 @@ namespace PLMD{ void ColvarPathMSDBase::registerKeywords(Keywords& keys){ Colvar::registerKeywords(keys); - keys.add("compulsory","LAMBDA","the lambda parameter is needed for smoothing "); + keys.add("compulsory","LAMBDA","the lambda parameter is needed for smoothing, is in the units of plumed"); keys.add("compulsory","REFERENCE","the pdb is needed to provide the various milestones"); keys.add("optional","NEIGH_SIZE","size of the neighbor list"); - keys.add("optional","NEIGH_STRIDE","how often the neighbor list needs to be calculated"); + keys.add("optional","NEIGH_STRIDE","how often the neighbor list needs to be calculated in time units"); } ColvarPathMSDBase::ColvarPathMSDBase(const ActionOptions&ao): @@ -51,8 +51,7 @@ PLUMED_COLVAR_INIT(ao), pbc(true), neigh_size(-1), neigh_stride(-1.), -nframes(0), -propertypos(0) +nframes(0) { parse("LAMBDA",lambda); parse("NEIGH_SIZE",neigh_size); @@ -68,14 +67,14 @@ propertypos(0) while (do_read){ PDB mypdb; RMSD mymsd(log); - do_read=mypdb.readFromFilepointer(fp,1.,1.); + do_read=mypdb.readFromFilepointer(fp,plumed.getAtoms().usingNaturalUnits(),0.1/atoms.getUnits().getLength()); if(do_read){ nframes++; - log<<"Found PDB: "<<nframes<<" atoms: "<<mypdb.getAtomNumbers().size()<<"\n"; + log<<"Found PDB: "<<nframes<<" containing "<<mypdb.getAtomNumbers().size()<<" atoms\n"; pdbv.push_back(mypdb); -// requestAtoms(mypdb.getAtomNumbers()); - derivs_s.resize(getNumberOfAtoms()); - derivs_z.resize(getNumberOfAtoms()); +// requestAtoms(mypdb.getAtomNumbers()); // is done in non base classes + derivs_s.resize(mypdb.getAtomNumbers().size()); + derivs_z.resize(mypdb.getAtomNumbers().size()); mymsd.set(mypdb,"OPTIMAL"); msdv.push_back(mymsd); // the vector that stores the frames //log<<mypdb; @@ -136,6 +135,7 @@ void ColvarPathMSDBase::calculate(){ typedef vector< class ImagePath >::iterator imgiter; for(imgiter it=imgVec.begin();it!=imgVec.end();++it){ (*it).similarity=exp(-lambda*((*it).distance)); + log<<"DISTANCE "<<(*it).distance<<"\n"; for(unsigned i=0;i<s_path.size();i++){ s_path[i]+=((*it).property[i])*(*it).similarity; } @@ -153,31 +153,28 @@ void ColvarPathMSDBase::calculate(){ for(unsigned i=0;i< derivs_s.size();i++){ derivs_s[i]+=tmp*(*it).distder[i] ;} if(j==0){for(unsigned i=0;i< derivs_z.size();i++){ derivs_z[i]+=(*it).distder[i]*expval/partition;}} } + Tensor virial,virialz; for(unsigned i=0;i< derivs_s.size();i++){ setAtomsDerivatives (val_s_path[j],i,derivs_s[i]); - if(j==0)setAtomsDerivatives (val_z_path,i,derivs_z[i]); + virial=virial+(-1.0*Tensor(getPosition(i),derivs_s[i])); + if(j==0){setAtomsDerivatives (val_z_path,i,derivs_z[i]);virialz=virialz+(-1.0*Tensor(getPosition(i),derivs_z[i]));} } + setBoxDerivatives(val_s_path[j],virial); + if(j==0)setBoxDerivatives(val_z_path,virialz); } // // here set next round neighbors // if (neigh_size>0){ if( int(getStep())%int(neigh_stride/getTimeStep())==0 ){ - //log<<"CLEARING: NEXT STEP IS FULL\n "; // next round do it all:empty the vector imgVec.clear(); } // time to analyze the results: if(imgVec.size()==nframes){ - //for(unsigned i=0;i<nframes;i++){ - // log<<"OLDERR "<<imgVec[i].distance<<"\n"; - //} //sort by msd sort(imgVec.begin(), imgVec.end(), imgOrderByDist()); //resize - //for(unsigned i=0;i<nframes;i++){ - // log<<"NEWERR "<<imgVec[i].distance<<"\n"; - //} imgVec.resize(neigh_size); } } diff --git a/src/ColvarPathMSDBase.h b/src/ColvarPathMSDBase.h index dd85ab006..e3767007b 100644 --- a/src/ColvarPathMSDBase.h +++ b/src/ColvarPathMSDBase.h @@ -25,6 +25,7 @@ #include <cmath> +#include "PlumedMain.h" #include "Colvar.h" #include "ActionRegister.h" @@ -71,7 +72,6 @@ class ColvarPathMSDBase : public Colvar { double lambda; bool pbc; int neigh_size; - unsigned propertypos; double neigh_stride; vector<RMSD> msdv; string reference; diff --git a/src/ColvarIsoMap.cpp b/src/ColvarPropertyMap.cpp similarity index 61% rename from src/ColvarIsoMap.cpp rename to src/ColvarPropertyMap.cpp index e4c84a138..66fa8d803 100644 --- a/src/ColvarIsoMap.cpp +++ b/src/ColvarPropertyMap.cpp @@ -25,35 +25,70 @@ using namespace std; namespace PLMD{ -//+PLUMEDOC COLVAR ISOMAP +//+PLUMEDOC COLVAR PROPERTYMAP /* The implementation of this collective variable is based on the \ref PATHMSD. -PUT HERE DOCUMENTATION SPECIFIC FOR THIS VARIABLE +A typical input is + +\par Examples +\verbatim +p3: PROPERTYMAP REFERENCE=../../trajectories/path_msd/allv.pdb PROPERTY=X,Y LAMBDA=69087 NEIGH_SIZE=8 NEIGH_STRIDE=0.2 +PRINT ARG=p3.X,p3.Y,p3.zzz STRIDE=1 FILE=colvar FMT=%8.4f +\endverbatim + +where it calculates the property maps according to the work of Spiwok \cite Spiwok:2011ce +Basically it calculates +\f{eqnarray} +X=\frac{\sum_i X_i*\exp(-\lambda D_i(x))}{\sum_i \exp(-\lambda D_i(x))} \\ +Y=\frac{\sum_i Y_i*\exp(-\lambda D_i(x))}{\sum_i \exp(-\lambda D_i(x))} \\ +\cdots\\ +zzz=-\frac{1}{\lambda}\log(\sum_i \exp(-\lambda D_i(x))) +\f} + +where the parameters \f$ X_i \f$ and \f$ Y_i \f$ are provided in the input pdb (allv.pdb in this case) and +\$f D_i(x) \f$ is the MSD after optimal alignment calculated on the pdb frames you input (see Kearsley). + +In this case the input line instructs plumed to look for two properties X and Y with attached values in the REMARK +line of the reference pdb (Note: No spaces from X and = and 1 !!!!). +e.g. +REMARK X=1 Y=2 +ATOM 1 CL ALA 1 -3.171 0.295 2.045 1.00 1.00 +ATOM 5 CLP ALA 1 -1.819 -0.143 1.679 1.00 1.00 +....... +END +REMARK X=2 Y=3 +ATOM 1 CL ALA 1 -3.175 0.365 2.024 1.00 1.00 +ATOM 5 CLP ALA 1 -1.814 -0.106 1.685 1.00 1.00 +.... +END */ //+ENDPLUMEDOC -class ColvarIsoMap : public ColvarPathMSDBase { +class ColvarPropertyMap : public ColvarPathMSDBase { public: - ColvarIsoMap(const ActionOptions&); + ColvarPropertyMap(const ActionOptions&); static void registerKeywords(Keywords& keys); }; -PLUMED_REGISTER_ACTION(ColvarIsoMap,"ISOMAP") +PLUMED_REGISTER_ACTION(ColvarPropertyMap,"PROPERTYMAP") -void ColvarIsoMap::registerKeywords(Keywords& keys){ +void ColvarPropertyMap::registerKeywords(Keywords& keys){ ColvarPathMSDBase::registerKeywords(keys); keys.add("compulsory","PROPERTY","the property to be used in the indexing: this goes in the REMARK field of the reference"); } -ColvarIsoMap::ColvarIsoMap(const ActionOptions&ao): +ColvarPropertyMap::ColvarPropertyMap(const ActionOptions&ao): Action(ao), ColvarPathMSDBase(ao) { // this is the only additional keyword needed parseVector("PROPERTY",labels); checkRead(); + log<<" Bibliography " + <<plumed.cite("Spiwok V, Kralova B J. Chem. Phys. 135, 224504 (2011)") + <<"\n"; if(labels.size()==0){ char buf[500]; sprintf(buf,"Need to specify PROPERTY with this action\n"); diff --git a/src/RMSD.h b/src/RMSD.h index 88b4e3eae..8ed72c97f 100644 --- a/src/RMSD.h +++ b/src/RMSD.h @@ -49,7 +49,7 @@ public: /// a copy constructor RMSD(const RMSD &); /// convenience operator - RMSD& operator=(const RMSD& rhs){ return *this ;}; + RMSD& operator=(const RMSD& ){ return *this ;}; /// the destructor needs to delete the myalignment object eventually ~RMSD(); /// clear the structure diff --git a/user-doc/bibliography.bib b/user-doc/bibliography.bib index 1ec08e92e..3fe346dfa 100644 --- a/user-doc/bibliography.bib +++ b/user-doc/bibliography.bib @@ -1836,4 +1836,16 @@ volume=17, pages={412--425}, } +@article{Spiwok:2011ce, +author = {Spiwok, Vojtech and Kr{\'a}lov{\'a}, Blanka}, +title = {{Metadynamics in the conformational space nonlinearly dimensionally reduced by Isomap.}}, +journal = {Journal of Chemical Physics}, +year = {2011}, +volume = {135}, +number = {22}, +pages = {224504}, +month = dec +} + + -- GitLab