diff --git a/ensemble_md/tests/data/coord_swap/A-B.gro b/ensemble_md/tests/data/coord_swap/A-B.gro new file mode 100644 index 00000000..afa79c79 --- /dev/null +++ b/ensemble_md/tests/data/coord_swap/A-B.gro @@ -0,0 +1,2055 @@ +Generic title in water + 2052 + 1A2B S1 1 1.391 1.260 1.100 -0.1138 0.5179 -0.0827 + 1A2B C2 2 1.330 1.353 1.231 0.1345 1.0335 0.3925 + 1A2B N3 3 1.420 1.418 1.301 0.2878 0.0365 -0.0981 + 1A2B C4 4 1.547 1.387 1.253 0.0362 0.1422 -0.4540 + 1A2B C5 5 1.546 1.303 1.148 0.0030 0.0727 0.5168 + 1A2B C6 6 1.180 1.348 1.271 -0.7783 0.0883 -0.3195 + 1A2B H1 7 1.627 1.420 1.318 0.4651 -0.5532 -0.6199 + 1A2B H2 8 1.632 1.268 1.092 -0.0639 -0.5563 0.8055 + 1A2B H3 9 1.121 1.313 1.185 -2.7017 0.6777 0.7602 + 1A2B H4 10 1.160 1.276 1.351 -0.0128 -2.5298 -2.4969 + 1A2B H17 11 1.135 1.446 1.295 0.4500 0.6558 -0.3329 + 1A2B DC7 12 1.126 1.491 1.303 -0.3127 0.0937 0.7875 + 1A2B HV5 13 1.212 1.556 1.321 0.1827 -0.4530 0.3997 + 1A2B HV6 14 1.068 1.479 1.395 0.0428 1.0305 1.1350 + 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-0.4255 + 644SOL HW1 1943 2.774 2.097 1.774 0.8076 -2.3997 0.1619 + 644SOL HW2 1944 2.625 2.123 1.785 0.9400 -0.8496 -1.5981 + 645SOL OW 1945 1.753 2.675 1.320 -0.1613 0.2452 -0.1741 + 645SOL HW1 1946 1.799 2.622 1.385 -0.3691 0.9819 0.5664 + 645SOL HW2 1947 1.746 2.617 1.243 3.8539 0.8764 -1.0035 + 646SOL OW 1948 0.009 0.727 2.734 -0.2281 0.0601 0.0484 + 646SOL HW1 1949 -0.083 0.753 2.748 -0.5116 -0.4082 -0.9392 + 646SOL HW2 1950 0.007 0.631 2.734 -0.4203 0.0233 -4.3091 + 647SOL OW 1951 1.242 0.114 2.383 0.5466 0.4194 0.0612 + 647SOL HW1 1952 1.312 0.099 2.447 1.7912 0.4832 -1.2971 + 647SOL HW2 1953 1.267 0.063 2.306 -1.1844 -0.0151 -0.2268 + 648SOL OW 1954 2.376 0.363 2.142 0.2753 -0.0921 -0.2405 + 648SOL HW1 1955 2.390 0.280 2.097 -2.3754 -1.6969 1.8508 + 648SOL HW2 1956 2.287 0.389 2.117 0.6670 1.5193 0.0535 + 649SOL OW 1957 2.383 2.640 2.317 -0.1781 0.1953 0.2280 + 649SOL HW1 1958 2.332 2.702 2.265 0.2444 -0.8423 -1.4360 + 649SOL HW2 1959 2.409 2.689 2.395 -0.7845 1.7551 -0.5583 + 650SOL OW 1960 2.066 0.677 2.348 -0.6737 0.2402 0.5691 + 650SOL HW1 1961 2.030 0.592 2.373 1.6383 -0.2753 2.1734 + 650SOL HW2 1962 2.039 0.736 2.418 1.4622 -0.1268 1.7298 + 651SOL OW 1963 1.663 1.425 2.657 -0.9413 -0.0682 -0.6671 + 651SOL HW1 1964 1.659 1.483 2.582 -2.5189 0.2874 -0.3010 + 651SOL HW2 1965 1.581 1.441 2.705 0.9652 1.1623 2.1959 + 652SOL OW 1966 0.809 1.132 1.183 0.7107 -0.5354 0.1738 + 652SOL HW1 1967 0.789 1.200 1.119 0.9436 1.5198 2.2975 + 652SOL HW2 1968 0.880 1.082 1.142 -0.4633 -0.4230 -2.0254 + 653SOL OW 1969 1.874 1.213 1.408 -0.6208 -0.1755 -0.5576 + 653SOL HW1 1970 1.961 1.200 1.446 -0.4206 0.6595 -0.7151 + 653SOL HW2 1971 1.813 1.186 1.477 -0.2437 -0.0639 -0.1772 + 654SOL OW 1972 1.809 0.131 0.355 0.4033 -0.4873 -0.0105 + 654SOL HW1 1973 1.766 0.106 0.437 3.0710 0.4235 1.6794 + 654SOL HW2 1974 1.823 0.225 0.363 0.2381 -0.3302 -1.7006 + 655SOL OW 1975 2.441 0.443 1.353 -0.2254 -0.2164 -0.1843 + 655SOL HW1 1976 2.463 0.518 1.298 -0.3659 0.8041 1.1404 + 655SOL HW2 1977 2.366 0.473 1.405 1.6756 -0.2106 2.5405 + 656SOL OW 1978 2.458 1.666 0.545 0.5770 -0.0048 0.2732 + 656SOL HW1 1979 2.375 1.688 0.502 -0.1382 -0.9294 1.1916 + 656SOL HW2 1980 2.485 1.584 0.503 0.2199 -0.5507 1.1134 + 657SOL OW 1981 1.721 1.167 0.174 0.1473 -0.3044 0.2647 + 657SOL HW1 1982 1.809 1.195 0.198 -0.0705 1.3253 -0.8948 + 657SOL HW2 1983 1.666 1.191 0.249 0.3486 0.4178 0.1806 + 658SOL OW 1984 0.160 1.321 1.420 0.4666 -0.0311 0.8757 + 658SOL HW1 1985 0.173 1.258 1.490 0.0490 -0.2891 0.7226 + 658SOL HW2 1986 0.135 1.268 1.344 0.4455 0.2874 0.6585 + 659SOL OW 1987 0.448 1.071 2.472 0.0336 -0.1584 -0.6087 + 659SOL HW1 1988 0.399 1.107 2.546 0.9921 -2.0423 0.9570 + 659SOL HW2 1989 0.538 1.099 2.487 0.8407 -3.4827 0.7896 + 660SOL OW 1990 1.224 0.930 2.311 -0.4946 0.1384 -0.0157 + 660SOL HW1 1991 1.306 0.980 2.304 0.4135 -1.1716 1.2096 + 660SOL HW2 1992 1.158 0.995 2.337 0.1427 1.2170 -1.1373 + 661SOL OW 1993 2.516 2.009 2.102 -0.0384 0.4503 0.4367 + 661SOL HW1 1994 2.469 2.013 2.018 -0.7473 2.7685 0.9322 + 661SOL HW2 1995 2.600 1.969 2.080 -1.4891 -1.9767 -0.8032 + 662SOL OW 1996 0.676 2.064 1.082 0.0852 0.3301 0.2486 + 662SOL HW1 1997 0.622 2.132 1.041 -1.3021 -0.4425 0.7867 + 662SOL HW2 1998 0.648 1.983 1.039 0.8840 -0.0609 0.4762 + 663SOL OW 1999 2.423 1.137 0.196 -0.1459 0.0706 0.3422 + 663SOL HW1 2000 2.348 1.079 0.204 0.0832 -0.1947 0.5914 + 663SOL HW2 2001 2.407 1.186 0.115 -1.2213 0.9557 1.0952 + 664SOL OW 2002 0.965 0.431 1.502 0.4159 -0.4068 -0.3650 + 664SOL HW1 2003 1.055 0.455 1.526 0.3571 0.3326 -0.9099 + 664SOL HW2 2004 0.975 0.365 1.434 0.5199 0.6779 -1.3887 + 665SOL OW 2005 0.229 0.194 1.232 0.0664 0.0073 -0.1921 + 665SOL HW1 2006 0.165 0.232 1.172 -0.2600 -1.1201 -0.5707 + 665SOL HW2 2007 0.303 0.170 1.175 0.6938 1.0413 0.1999 + 666SOL OW 2008 2.317 1.434 0.259 -0.1038 -0.2375 -0.1767 + 666SOL HW1 2009 2.260 1.405 0.330 -0.5950 -0.1071 -0.5199 + 666SOL HW2 2010 2.403 1.398 0.282 -0.1949 0.0505 0.6376 + 667SOL OW 2011 2.512 0.974 1.675 -0.1708 -0.1937 -0.7061 + 667SOL HW1 2012 2.541 1.007 1.760 -1.5096 1.0807 -0.7391 + 667SOL HW2 2013 2.469 0.891 1.696 -1.3084 0.5567 -0.0166 + 668SOL OW 2014 1.949 0.738 1.467 0.2606 -0.7083 -0.0873 + 668SOL HW1 2015 1.981 0.757 1.555 0.8962 -0.8951 -0.2787 + 668SOL HW2 2016 1.864 0.696 1.480 -0.7873 1.5593 0.3649 + 669SOL OW 2017 2.473 0.110 2.031 0.4626 0.5975 -0.0317 + 669SOL HW1 2018 2.386 0.087 1.999 1.0327 -1.0555 -0.4261 + 669SOL HW2 2019 2.516 0.150 1.956 0.9223 -0.9535 -0.6108 + 670SOL OW 2020 2.052 2.300 2.607 0.7010 -0.0564 0.1098 + 670SOL HW1 2021 2.082 2.364 2.543 -0.1506 -0.4510 -0.6873 + 670SOL HW2 2022 2.113 2.308 2.680 1.6902 0.3740 -0.7678 + 671SOL OW 2023 1.992 0.744 0.193 -0.3290 0.3597 0.3979 + 671SOL HW1 2024 1.964 0.684 0.124 -0.0333 1.0863 -0.3544 + 671SOL HW2 2025 2.059 0.696 0.241 -0.1456 0.0611 -0.1577 + 672SOL OW 2026 2.547 0.807 1.434 -0.4124 0.3953 -0.1422 + 672SOL HW1 2027 2.471 0.813 1.492 -1.3530 -0.6015 -1.2808 + 672SOL HW2 2028 2.595 0.889 1.449 -1.7752 1.0825 0.4558 + 673SOL OW 2029 2.089 0.033 2.216 -0.3692 0.1985 -0.4377 + 673SOL HW1 2030 2.069 -0.045 2.165 2.0826 0.0384 -1.1600 + 673SOL HW2 2031 2.103 0.102 2.151 -0.2815 0.7164 0.1283 + 674SOL OW 2032 0.427 0.132 1.025 -0.2597 0.4841 -0.1567 + 674SOL HW1 2033 0.470 0.207 0.983 0.5879 -0.1778 -0.4634 + 674SOL HW2 2034 0.353 0.112 0.968 0.1571 0.3814 -0.6589 + 675SOL OW 2035 1.102 1.906 0.596 -0.3172 0.7840 -0.4976 + 675SOL HW1 2036 1.089 1.892 0.690 -0.8400 0.1624 -0.6623 + 675SOL HW2 2037 1.134 1.996 0.589 -0.8056 1.0151 0.2389 + 676SOL OW 2038 0.770 0.964 2.006 -0.5969 0.2892 1.3086 + 676SOL HW1 2039 0.839 1.013 1.961 1.0105 -1.5914 1.7368 + 676SOL HW2 2040 0.698 0.962 1.943 0.0494 1.5051 0.5194 + 677SOL OW 2041 2.660 1.441 2.664 -0.2255 0.3714 -0.3718 + 677SOL HW1 2042 2.682 1.401 2.748 1.3360 0.3467 -0.7943 + 677SOL HW2 2043 2.674 1.535 2.678 1.2263 0.2342 -0.9986 + 678SOL OW 2044 2.554 2.623 1.855 -0.1556 -0.0105 0.8887 + 678SOL HW1 2045 2.582 2.703 1.900 -0.0963 0.1025 0.6461 + 678SOL HW2 2046 2.565 2.554 1.921 0.9998 -0.0150 0.6812 + 679SOL OW 2047 2.132 0.957 0.762 0.5496 -0.2959 -0.5930 + 679SOL HW1 2048 2.094 0.909 0.836 -0.7533 1.5342 -0.0665 + 679SOL HW2 2049 2.226 0.960 0.781 0.1425 0.6495 1.2492 + 680SOL OW 2050 0.973 2.301 0.791 -0.0695 -0.2422 0.6727 + 680SOL HW1 2051 0.917 2.326 0.717 0.3575 1.5055 0.9512 + 680SOL HW2 2052 1.015 2.220 0.762 -2.1064 -1.1109 0.1265 + 2.76488 2.76488 2.76488 diff --git a/ensemble_md/tests/data/coord_swap/A-B.itp b/ensemble_md/tests/data/coord_swap/A-B.itp new file mode 100644 index 00000000..dd3e43f9 --- /dev/null +++ b/ensemble_md/tests/data/coord_swap/A-B.itp @@ -0,0 +1,158 @@ + + + +[ moleculetype ] +; Name nrexcl +A2B 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB + 1 ss 1 A2B S1 1 -0.116300 32.0600 + 2 cc 1 A2B C2 2 0.402700 12.0100 + 3 nd 1 A2B N3 3 -0.636000 14.0100 nd -0.634000 14.0100 + 4 cd 1 A2B C4 4 0.333200 12.0100 cd 0.332200 12.0100 + 5 cc 1 A2B C5 5 -0.252400 12.0100 cc -0.251400 12.0100 + 6 c3 1 A2B C6 6 -0.131400 12.0100 c3 -0.110700 12.0100 + 7 h4 1 A2B H1 7 0.044100 1.0080 h4 0.043100 1.0080 + 8 h4 1 A2B H2 8 0.180000 1.0080 + 9 hc 1 A2B H3 9 0.058700 1.0080 hc 0.057250 1.0080 + 10 hc 1 A2B H4 10 0.058700 1.0080 hc 0.057250 1.0080 + 11 hc 1 A2B H17 11 0.058700 1.0080 DUM_hc 0.000000 1.0080 + 12 DUM_c3 1 A2B DC7 12 0.000000 12.0100 c3 -0.089100 12.0100 + 13 DUM_hc 1 A2B HV5 13 0.000000 1.0080 hc 0.043000 1.0080 + 14 DUM_hc 1 A2B HV6 14 0.000000 1.0080 hc 0.043000 1.0080 + 15 DUM_hc 1 A2B HV7 15 0.000000 1.0080 hc 0.043000 1.0080 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 1 0.175380 193853.088000 0.175380 193853.088000 + 1 5 1 0.175380 193853.088000 0.175380 193853.088000 + 2 3 1 0.131580 351221.696000 0.131580 351221.696000 + 2 6 1 0.150020 213501.152000 0.150020 213501.152000 + 3 4 1 0.137130 289474.224000 0.137130 289474.224000 + 4 5 1 0.137300 323205.632000 0.137300 323205.632000 + 4 7 1 0.108180 307348.272000 0.108180 307348.272000 + 5 8 1 0.108090 308544.896000 0.108090 308544.896000 + 6 9 1 0.109620 288905.200000 0.109620 288905.200000 + 6 10 1 0.109620 288905.200000 0.109620 288905.200000 + 6 11 1 0.109620 288905.200000 0.109620 288905.200000 + 6 12 1 0.153540 191535.152000 0.153540 191535.152000 + 12 13 1 0.109620 288905.200000 0.109620 288905.200000 + 12 14 1 0.109620 288905.200000 0.109620 288905.200000 + 12 15 1 0.109620 288905.200000 0.109620 288905.200000 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 4 6 1 + 5 6 1 + 1 9 1 + 1 10 1 + 1 11 1 + 1 7 1 + 2 8 1 + 2 7 1 + 3 9 1 + 3 10 1 + 3 11 1 + 3 8 1 + 7 8 1 + 1 12 1 + 3 12 1 + 2 13 1 + 2 14 1 + 2 15 1 + 9 13 1 + 9 14 1 + 9 15 1 + 10 13 1 + 10 14 1 + 10 15 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 1 116.440050 583.584320 116.440050 583.584320 ; S1 C2 N3 + 1 2 6 1 121.350052 522.665280 121.350052 522.665280 ; S1 C2 C6 + 1 5 4 1 111.550048 557.476160 111.550048 557.476160 ; S1 C5 C4 + 2 1 5 1 90.360039 854.707520 90.360039 854.707520 ; C2 S1 C5 + 2 3 4 1 105.370045 730.944800 105.370045 730.944800 ; C2 N3 C4 + 3 2 6 1 123.870053 548.355040 123.870053 548.355040 ; N3 C2 C6 + 3 4 5 1 111.580048 597.893600 111.580048 597.893600 ; N3 C4 C5 + 1 5 8 1 120.150052 352.376480 120.150052 352.376480 ; S1 C5 H2 + 2 6 9 1 110.360047 368.526720 110.360047 368.526720 ; C2 C6 H3 + 2 6 10 1 110.360047 368.526720 110.360047 368.526720 ; C2 C6 H4 + 2 6 11 1 110.360047 368.526720 110.360047 368.526720 ; C2 C6 H17 + 3 4 7 1 121.200052 403.337600 121.200052 403.337600 ; N3 C4 H1 + 4 5 8 1 129.110055 367.773600 129.110055 367.773600 ; C4 C5 H2 + 5 4 7 1 127.640055 369.865600 127.640055 369.865600 ; C5 C4 H1 + 9 6 10 1 107.730046 299.574400 107.730046 299.574400 ; H3 C6 H4 + 9 6 11 1 107.730046 299.574400 107.730046 299.574400 ; H3 C6 H17 + 10 6 11 1 107.730046 299.574400 107.730046 299.574400 ; H4 C6 H17 + 2 6 12 1 112.960048 505.929280 112.960048 505.929280 ; C2 C6 DC7 + 6 12 13 1 109.680047 362.083360 109.680047 362.083360 ; C6 DC7 HV5 + 6 12 14 1 109.680047 362.083360 109.680047 362.083360 ; C6 DC7 HV6 + 6 12 15 1 109.680047 362.083360 109.680047 362.083360 ; C6 DC7 HV7 + 12 6 9 1 109.680047 362.083360 109.680047 362.083360 ; DC7 C6 H3 + 12 6 10 1 109.680047 362.083360 109.680047 362.083360 ; DC7 C6 H4 + 13 12 14 1 107.730046 299.574400 107.730046 299.574400 ; HV5 DC7 HV6 + 13 12 15 1 107.730046 299.574400 107.730046 299.574400 ; HV5 DC7 HV7 + 14 12 15 1 107.730046 299.574400 107.730046 299.574400 ; HV6 DC7 HV7 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 2 3 4 1 180.0000771 19.874 2 180.0000771 0 2 ; S1 C2 N3 C4 (AAAA->AAAA) + 1 5 4 3 1 180.0000771 16.736 2 180.0000771 0 2 ; S1 C5 C4 N3 (AAAA->AAAA) + 2 1 5 4 1 180.0000771 4.6024 2 180.0000771 0 2 ; C2 S1 C5 C4 (AAAA->AAAA) + 2 3 4 5 1 180.0000771 19.874 2 180.0000771 0 2 ; C2 N3 C4 C5 (AAAA->AAAA) + 5 1 2 3 1 180.0000771 4.6024 2 180.0000771 0 2 ; C5 S1 C2 N3 (AAAA->AAAA) + 4 3 2 6 1 180.0000771 19.874 2 180.0000771 0 2 ; C4 N3 C2 C6 (AAAA->AAAA) + 5 1 2 6 1 180.0000771 4.6024 2 180.0000771 0 2 ; C5 S1 C2 C6 (AAAA->AAAA) + 1 2 3 6 4 180.0000771 4.6024 2 180.0000771 0 2 ; S1 C2 N3 C6 (AAAA->AAAA) + 1 2 6 9 1 0 0 3 0 0 3 ; S1 C2 C6 H3 (AAAA->AAAA) + 1 2 6 10 1 0 0 3 0 0 3 ; S1 C2 C6 H4 (AAAA->AAAA) + 1 2 6 11 1 0 0 3 0 0 3 ; S1 C2 C6 H17 (AAAA->AAAD) + 1 2 6 11 1 0 0 3 0 0 3 ; S1 C2 C6 H17 (AAAA->AAAD) + 1 5 4 7 1 180.0000771 16.736 2 180.0000771 0 2 ; S1 C5 C4 H1 (AAAA->AAAA) + 2 1 5 8 1 180.0000771 4.6024 2 180.0000771 0 2 ; C2 S1 C5 H2 (AAAA->AAAA) + 2 3 4 7 1 180.0000771 19.874 2 180.0000771 0 2 ; C2 N3 C4 H1 (AAAA->AAAA) + 3 2 6 9 1 0 0 3 0 0 3 ; N3 C2 C6 H3 (AAAA->AAAA) + 3 2 6 10 1 0 0 3 0 0 3 ; N3 C2 C6 H4 (AAAA->AAAA) + 3 2 6 11 1 0 0 3 0 0 3 ; N3 C2 C6 H17 (AAAA->AAAD) + 3 2 6 11 1 0 0 3 0 0 3 ; N3 C2 C6 H17 (AAAA->AAAD) + 3 4 5 8 1 180.0000771 16.736 2 180.0000771 0 2 ; N3 C4 C5 H2 (AAAA->AAAA) + 7 4 5 8 1 180.0000771 16.736 2 180.0000771 0 2 ; H1 C4 C5 H2 (AAAA->AAAA) + 1 2 3 4 1 180.0000771 0 2 180.0000771 19.874 2 ; S1 C2 N3 C4 (AAAA->AAAA) + 1 2 6 12 1 0 0 3 0 0 3 ; S1 C2 C6 DC7 (AAAD->AAAA) + 1 2 6 12 1 0 0 3 0 0 3 ; S1 C2 C6 DC7 (AAAD->AAAA) + 1 5 4 3 1 180.0000771 0 2 180.0000771 16.736 2 ; S1 C5 C4 N3 (AAAA->AAAA) + 2 1 5 4 1 180.0000771 0 2 180.0000771 4.6024 2 ; C2 S1 C5 C4 (AAAA->AAAA) + 2 3 4 5 1 180.0000771 0 2 180.0000771 19.874 2 ; C2 N3 C4 C5 (AAAA->AAAA) + 5 1 2 3 1 180.0000771 0 2 180.0000771 4.6024 2 ; C5 S1 C2 N3 (AAAA->AAAA) + 3 2 6 12 1 0 0 3 0 0 3 ; N3 C2 C6 DC7 (AAAD->AAAA) + 3 2 6 12 1 0 0 3 0 0 3 ; N3 C2 C6 DC7 (AAAD->AAAA) + 4 3 2 6 1 180.0000771 0 2 180.0000771 19.874 2 ; C4 N3 C2 C6 (AAAA->AAAA) + 5 1 2 6 1 180.0000771 0 2 180.0000771 4.6024 2 ; C5 S1 C2 C6 (AAAA->AAAA) + 1 2 3 6 4 180.0000771 0 2 180.0000771 4.6024 2 ; S1 C2 N3 C6 (AAAA->AAAA) + 1 2 6 9 1 0 0 3 0 0 3 ; S1 C2 C6 H3 (AAAA->AAAA) + 1 2 6 10 1 0 0 3 0 0 3 ; S1 C2 C6 H4 (AAAA->AAAA) + 1 5 4 7 1 180.0000771 0 2 180.0000771 16.736 2 ; S1 C5 C4 H1 (AAAA->AAAA) + 2 1 5 8 1 180.0000771 0 2 180.0000771 4.6024 2 ; C2 S1 C5 H2 (AAAA->AAAA) + 2 3 4 7 1 180.0000771 0 2 180.0000771 19.874 2 ; C2 N3 C4 H1 (AAAA->AAAA) + 2 6 12 13 1 0 0 3 0 0.6508444 3 ; C2 C6 DC7 HV5 (AADD->AAAA) + 2 6 12 14 1 0 0 3 0 0.6508444 3 ; C2 C6 DC7 HV6 (AADD->AAAA) + 2 6 12 15 1 0 0 3 0 0.6508444 3 ; C2 C6 DC7 HV7 (AADD->AAAA) + 3 2 6 9 1 0 0 3 0 0 3 ; N3 C2 C6 H3 (AAAA->AAAA) + 3 2 6 10 1 0 0 3 0 0 3 ; N3 C2 C6 H4 (AAAA->AAAA) + 3 4 5 8 1 180.0000771 0 2 180.0000771 16.736 2 ; N3 C4 C5 H2 (AAAA->AAAA) + 7 4 5 8 1 180.0000771 0 2 180.0000771 16.736 2 ; H1 C4 C5 H2 (AAAA->AAAA) + 9 6 12 13 1 0 0 3 0 0.50208 3 ; H3 C6 DC7 HV5 (AADD->AAAA) + 9 6 12 14 1 0 0 3 0 0.50208 3 ; H3 C6 DC7 HV6 (AADD->AAAA) + 9 6 12 15 1 0 0 3 0 0.50208 3 ; H3 C6 DC7 HV7 (AADD->AAAA) + 10 6 12 13 1 0 0 3 0 0.50208 3 ; H4 C6 DC7 HV5 (AADD->AAAA) + 10 6 12 14 1 0 0 3 0 0.50208 3 ; H4 C6 DC7 HV6 (AADD->AAAA) + 10 6 12 15 1 0 0 3 0 0.50208 3 ; H4 C6 DC7 HV7 (AADD->AAAA) + 5 7 4 3 4 180.0000771 0 2 180.0000771 4.6024 2 ; C5 H1 C4 N3 (AAAA->AAAA) + 1 5 8 4 4 180.0000771 0 2 180.0000771 4.6024 2 ; S1 C5 H2 C4 (AAAA->AAAA) + +#ifdef POSRES +#include "posre.itp" +#endif \ No newline at end of file diff --git a/ensemble_md/tests/data/coord_swap/A-B.top b/ensemble_md/tests/data/coord_swap/A-B.top new file mode 100644 index 00000000..19395fd1 --- /dev/null +++ b/ensemble_md/tests/data/coord_swap/A-B.top @@ -0,0 +1,32 @@ +[ defaults ] +; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ +1 2 yes 0.5 0.83333333 + +[ atomtypes ] +; name at.num mass charge ptype sigma epsilon +ss 16 32.060000 0.00000000 A 0.35324134 1.1815616 +cc 6 12.010000 0.00000000 A 0.33152123 0.4133792 +nd 7 14.010000 0.00000000 A 0.33841679 0.3937144 +cd 6 12.010000 0.00000000 A 0.33152123 0.4133792 +c3 6 12.010000 0.00000000 A 0.33977095 0.4510352 +h4 1 1.008000 0.00000000 A 0.25363887 0.0673624 +hc 1 1.008000 0.00000000 A 0.2600177 0.0870272 +DUM_hc 1 0.000000 0.000000 A 0.000000 0.000000 +DUM_c3 6 0.000000 0.000000 A 0.000000 0.000000 +Na 11 22.99 0.0000 A 2.43928e-01 3.65846e-02 +Cl 17 35.45 0.0000 A 4.47766e-01 1.48913e-01 +OW 8 16.00 0.0000 A 3.15061e-01 6.36386e-01 +HW 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 + +#include "A-B.itp" + +#include "water_and_ions.itp" + +[ system ] +; Name +Generic title in water + +[ molecules ] +; Compound #mols +A2B 1 +SOL 679 diff --git a/ensemble_md/tests/data/coord_swap/B-C.gro b/ensemble_md/tests/data/coord_swap/B-C.gro new file mode 100644 index 00000000..49de406c --- /dev/null +++ b/ensemble_md/tests/data/coord_swap/B-C.gro @@ -0,0 +1,2058 @@ +Generic title in water + 2055 + 1B2C S1 1 0.789 1.574 0.420 0.0071 -0.0708 -0.0310 + 1B2C C2 2 0.736 1.588 0.588 -0.1420 -0.1562 0.0279 + 1B2C N3 3 0.608 1.557 0.611 -0.4381 -0.4817 -0.6783 + 1B2C C4 4 0.542 1.518 0.497 0.1039 0.9450 -0.3496 + 1B2C C5 5 0.627 1.516 0.385 0.2905 -0.2050 0.6227 + 1B2C C6 6 0.844 1.623 0.698 -0.3346 0.8643 -0.1499 + 1B2C C7 7 0.922 1.753 0.675 0.3444 -0.3585 0.3316 + 1B2C H1 8 0.442 1.477 0.502 1.2332 -2.2463 -3.0055 + 1B2C H2 9 0.602 1.459 0.296 0.8855 -0.5786 0.6992 + 1B2C H3 10 0.796 1.641 0.795 -3.5370 1.8671 -1.9210 + 1B2C H4 11 0.903 1.530 0.698 -1.0445 0.3855 3.2997 + 1B2C H5 12 0.993 1.736 0.594 -0.2444 2.7978 -0.8513 + 1B2C H6 13 0.978 1.784 0.764 0.8850 0.0352 -0.1462 + 1B2C H7 14 0.853 1.830 0.637 0.3856 -0.5188 -0.0566 + 1B2C DC8 15 1.017 1.747 0.559 0.7179 -0.3652 -0.1557 + 1B2C HV8 16 0.990 1.674 0.482 0.3085 -0.6297 0.2383 + 1B2C HV9 17 1.030 1.847 0.515 0.1047 -0.0283 0.4330 + 1B2C HV10 18 1.118 1.720 0.591 -0.1254 -1.9710 1.1269 + 2SOL OW 19 0.699 1.126 1.560 0.2243 -0.0980 -0.1696 + 2SOL HW1 20 0.778 1.106 1.510 1.6546 0.3340 1.8975 + 2SOL HW2 21 0.683 1.219 1.544 0.1496 -0.1763 -0.5556 + 3SOL OW 22 1.273 1.566 2.229 -0.4856 0.6436 0.3006 + 3SOL HW1 23 1.347 1.552 2.289 0.3669 0.5284 -0.7914 + 3SOL HW2 24 1.296 1.516 2.151 -1.2761 1.4036 -0.4082 + 4SOL OW 25 1.848 2.103 0.567 -0.4242 0.0063 0.1775 + 4SOL HW1 26 1.858 2.106 0.472 0.5595 -0.9128 0.2480 + 4SOL HW2 27 1.876 2.190 0.597 0.8072 -0.2535 -0.2274 + 5SOL OW 28 0.462 1.810 1.542 -0.2189 -0.5238 0.4927 + 5SOL HW1 29 0.400 1.883 1.539 -1.4456 -1.5993 -0.6759 + 5SOL HW2 30 0.415 1.740 1.588 1.3411 -0.2187 2.5664 + 6SOL OW 31 0.965 1.620 1.079 -0.2038 -0.3497 0.5850 + 6SOL HW1 32 1.053 1.581 1.076 -0.8520 -1.6411 -1.4159 + 6SOL HW2 33 0.949 1.636 1.172 1.4690 -1.6742 1.0927 + 7SOL OW 34 2.197 2.342 1.252 0.3213 -0.0036 0.4549 + 7SOL HW1 35 2.195 2.269 1.314 -1.9061 0.0173 0.3907 + 7SOL HW2 36 2.249 2.410 1.296 -0.9313 -0.1429 2.1114 + 8SOL OW 37 2.244 2.699 0.670 -0.2398 -0.2241 0.0073 + 8SOL HW1 38 2.235 2.670 0.760 -0.1445 -2.5351 -0.7347 + 8SOL HW2 39 2.155 2.694 0.634 -0.1290 -0.1445 -0.2810 + 9SOL OW 40 1.851 0.024 2.083 -0.4791 -0.1076 -0.1200 + 9SOL HW1 41 1.793 0.094 2.111 0.0328 0.0737 0.4848 + 9SOL HW2 42 1.918 0.019 2.152 -0.5374 -1.2001 -0.1430 + 10SOL OW 43 2.392 2.194 1.643 0.1652 0.0396 0.3859 + 10SOL HW1 44 2.427 2.133 1.709 -1.5395 0.0322 1.2975 + 10SOL HW2 45 2.323 2.144 1.599 -0.5912 0.9937 0.4877 + 11SOL OW 46 1.055 0.688 1.602 0.2146 0.4858 -0.0757 + 11SOL HW1 47 0.962 0.693 1.579 -0.3133 0.0901 1.9766 + 11SOL HW2 48 1.064 0.748 1.676 1.0226 -1.7156 1.6072 + 12SOL OW 49 0.151 1.133 0.890 0.3687 0.1284 0.8608 + 12SOL HW1 50 0.122 1.113 0.802 0.6497 1.1209 0.5450 + 12SOL HW2 51 0.197 1.217 0.882 -0.5696 0.7565 2.1484 + 13SOL OW 52 1.352 2.303 1.380 -0.0918 -0.6300 -0.0377 + 13SOL HW1 53 1.373 2.274 1.468 1.4612 -0.7013 -0.4297 + 13SOL HW2 54 1.279 2.363 1.391 -0.5835 -1.4687 1.1880 + 14SOL OW 55 0.705 0.414 2.632 0.5001 -0.5228 -0.2710 + 14SOL HW1 56 0.665 0.455 2.708 0.1449 -1.3247 -0.0225 + 14SOL HW2 57 0.788 0.461 2.619 -0.6330 1.2999 -0.9262 + 15SOL OW 58 0.829 1.986 0.302 0.2567 -0.2081 -0.0626 + 15SOL HW1 59 0.763 1.965 0.368 -0.5168 1.3602 -0.3221 + 15SOL HW2 60 0.913 1.980 0.348 -0.0677 -2.1192 0.2939 + 16SOL OW 61 0.109 2.679 1.346 0.2411 0.4318 0.2322 + 16SOL HW1 62 0.060 2.600 1.371 -0.2440 -0.0741 -2.3026 + 16SOL HW2 63 0.200 2.650 1.344 0.3392 0.6277 2.0479 + 17SOL OW 64 0.447 2.187 0.065 -0.1260 -0.3299 0.0793 + 17SOL HW1 65 0.436 2.219 0.155 -0.6376 -1.1826 0.3254 + 17SOL HW2 66 0.524 2.131 0.068 -0.3700 -0.6712 0.0798 + 18SOL OW 67 2.095 2.292 1.983 0.1254 -0.0968 0.4347 + 18SOL HW1 68 2.180 2.252 2.000 0.8560 0.7031 -1.3610 + 18SOL HW2 69 2.037 2.217 1.966 1.1219 -0.4984 -1.2494 + 19SOL OW 70 0.850 0.586 0.598 -0.1264 0.0552 0.6062 + 19SOL HW1 71 0.895 0.621 0.522 0.2234 0.8568 1.1766 + 19SOL HW2 72 0.884 0.638 0.672 -1.7282 0.4501 1.0741 + 20SOL OW 73 1.137 0.265 1.654 0.0584 0.0223 0.1353 + 20SOL HW1 74 1.079 0.318 1.710 -0.4546 0.0051 -0.3723 + 20SOL HW2 75 1.214 0.320 1.640 -0.8644 0.9855 -1.1209 + 21SOL OW 76 2.723 1.385 2.639 0.3728 0.2095 -0.3546 + 21SOL HW1 77 2.719 1.335 2.558 1.4373 1.2158 -1.0246 + 21SOL HW2 78 2.817 1.388 2.660 0.3409 2.4556 -0.6264 + 22SOL OW 79 1.536 2.237 2.285 -1.0194 0.0052 0.2771 + 22SOL HW1 80 1.466 2.172 2.294 -1.2270 0.5297 2.3759 + 22SOL HW2 81 1.517 2.303 2.351 0.0403 1.4609 -0.8615 + 23SOL OW 82 2.638 0.516 0.989 0.3464 0.8789 -0.8390 + 23SOL HW1 83 2.721 0.499 0.945 1.3707 0.2827 1.3334 + 23SOL HW2 84 2.662 0.542 1.077 -1.8116 -0.1161 0.0505 + 24SOL OW 85 0.429 0.844 2.420 -0.0592 -0.1921 -0.2239 + 24SOL HW1 86 0.363 0.904 2.455 1.1027 1.5275 -0.9851 + 24SOL HW2 87 0.465 0.801 2.498 -1.6277 -0.6590 0.2422 + 25SOL OW 88 0.581 1.265 0.824 0.3872 -1.2111 0.0306 + 25SOL HW1 89 0.543 1.189 0.867 0.3825 -1.0565 0.2968 + 25SOL HW2 90 0.639 1.304 0.889 -1.3307 0.3030 0.6579 + 26SOL OW 91 0.149 2.087 2.587 -0.4300 0.9187 -0.4826 + 26SOL HW1 92 0.124 2.010 2.639 -1.1794 1.0212 -0.7007 + 26SOL HW2 93 0.243 2.075 2.571 0.2080 1.8804 2.5679 + 27SOL OW 94 2.071 0.050 2.233 0.7687 -0.2558 -0.0375 + 27SOL HW1 95 2.118 0.082 2.311 0.6555 1.2619 -0.5995 + 27SOL HW2 96 2.134 0.060 2.162 0.7746 -1.3932 -0.1956 + 28SOL OW 97 2.090 0.260 2.702 -0.4086 -0.0270 -0.6837 + 28SOL HW1 98 2.133 0.336 2.663 -0.4962 0.3218 -0.1045 + 28SOL HW2 99 2.050 0.294 2.782 1.5489 -1.1813 0.7870 + 29SOL OW 100 1.631 0.437 2.269 -0.3669 0.0164 -0.4479 + 29SOL HW1 101 1.601 0.450 2.179 -0.4355 0.7238 -0.3254 + 29SOL HW2 102 1.563 0.477 2.323 -0.6318 -0.9713 -0.0572 + 30SOL OW 103 2.097 2.411 1.005 -1.1595 -0.2640 0.1890 + 30SOL HW1 104 2.123 2.412 1.097 -0.4649 0.8990 -0.0230 + 30SOL HW2 105 2.075 2.319 0.987 1.9860 -1.0782 0.5741 + 31SOL OW 106 0.258 0.397 1.901 -0.1814 0.4380 -0.2839 + 31SOL HW1 107 0.211 0.467 1.947 -1.6447 0.4989 -1.9223 + 31SOL HW2 108 0.193 0.328 1.888 0.3297 0.2991 -2.0267 + 32SOL OW 109 0.257 2.051 1.251 0.7027 0.1602 -0.3491 + 32SOL HW1 110 0.328 1.991 1.228 0.1042 -0.8824 0.4860 + 32SOL HW2 111 0.202 2.054 1.172 -0.7753 -2.5773 0.5810 + 33SOL OW 112 1.915 1.721 1.895 -0.5822 -0.1798 -0.3293 + 33SOL HW1 113 1.930 1.802 1.847 3.1055 -1.0713 -0.6362 + 33SOL HW2 114 1.945 1.740 1.984 -0.0777 -1.0567 -0.3039 + 34SOL OW 115 1.323 0.809 0.827 0.6720 -0.3990 -0.8020 + 34SOL HW1 116 1.334 0.815 0.922 -1.6197 -0.4505 -0.5318 + 34SOL HW2 117 1.326 0.899 0.797 0.5063 -0.3231 -0.5884 + 35SOL OW 118 2.608 2.161 0.605 0.1636 -0.2105 -0.0009 + 35SOL HW1 119 2.605 2.134 0.514 0.7932 -1.1604 0.2556 + 35SOL HW2 120 2.567 2.248 0.606 -0.5228 -0.5262 -1.0546 + 36SOL OW 121 2.194 0.281 1.557 0.0369 -0.4983 -0.3436 + 36SOL HW1 122 2.137 0.348 1.519 0.0675 1.4921 3.1188 + 36SOL HW2 123 2.135 0.222 1.604 0.5941 0.1126 1.1075 + 37SOL OW 124 0.777 2.269 1.775 0.1348 -0.0302 0.9778 + 37SOL HW1 125 0.694 2.279 1.822 -0.0066 1.0768 0.5147 + 37SOL HW2 126 0.759 2.307 1.688 1.0259 -0.0980 0.7700 + 38SOL OW 127 1.043 2.272 2.677 -0.2695 0.3966 -0.2090 + 38SOL HW1 128 0.968 2.297 2.624 0.9431 1.4817 -1.4148 + 38SOL HW2 129 1.033 2.178 2.690 -2.0566 0.6125 -0.0294 + 39SOL OW 130 0.616 1.027 2.158 0.0090 0.1910 -0.6958 + 39SOL HW1 131 0.583 1.109 2.121 -1.2073 0.0439 0.0775 + 39SOL HW2 132 0.603 1.036 2.252 1.2620 -0.2743 -0.4819 + 40SOL OW 133 0.677 1.410 1.550 -0.3802 -0.3054 0.2565 + 40SOL HW1 134 0.581 1.413 1.553 -0.4423 0.2009 -2.1911 + 40SOL HW2 135 0.705 1.489 1.595 -1.1284 0.1590 -0.0957 + 41SOL OW 136 1.121 0.812 2.610 0.1064 -0.5023 -0.0555 + 41SOL HW1 137 1.187 0.881 2.617 0.1044 -0.5330 0.2763 + 41SOL HW2 138 1.047 0.845 2.662 -0.7503 0.2534 -1.7621 + 42SOL OW 139 0.001 1.575 2.291 0.3773 -0.2907 0.6859 + 42SOL HW1 140 -0.010 1.482 2.308 0.0919 -0.7905 -2.1912 + 42SOL HW2 141 0.066 1.579 2.220 0.0715 1.6775 0.5138 + 43SOL OW 142 1.807 1.206 1.137 -0.7559 -0.3433 -0.3638 + 43SOL HW1 143 1.765 1.278 1.088 0.5200 0.2070 -0.6501 + 43SOL HW2 144 1.832 1.143 1.069 -0.8884 -0.5534 -0.2167 + 44SOL OW 145 0.321 2.591 0.199 0.2019 -0.5734 -0.4725 + 44SOL HW1 146 0.343 2.621 0.287 0.4920 1.4184 -1.2165 + 44SOL HW2 147 0.403 2.555 0.165 0.0740 -1.3924 0.1050 + 45SOL OW 148 2.483 0.084 1.303 0.5206 0.1403 0.4123 + 45SOL HW1 149 2.419 0.032 1.253 0.8478 0.5216 -0.4018 + 45SOL HW2 150 2.553 0.102 1.240 1.5299 -0.4744 1.3791 + 46SOL OW 151 0.518 1.732 2.035 -0.0205 0.3126 0.0140 + 46SOL HW1 152 0.438 1.713 1.985 0.9083 -1.3843 -0.8394 + 46SOL HW2 153 0.541 1.648 2.076 2.0436 0.5044 -0.7569 + 47SOL OW 154 1.666 2.579 2.565 0.4199 -0.4247 0.3098 + 47SOL HW1 155 1.639 2.504 2.619 0.7916 -0.3082 0.6581 + 47SOL HW2 156 1.656 2.548 2.475 0.1761 -0.7550 0.4452 + 48SOL OW 157 1.068 0.996 1.334 -0.7489 -0.2519 -0.2142 + 48SOL HW1 158 1.104 1.030 1.252 -0.5227 -0.0315 -0.0289 + 48SOL HW2 159 1.050 1.075 1.386 0.6200 -0.4426 0.5684 + 49SOL OW 160 0.451 0.721 1.903 0.3448 -0.4918 0.3403 + 49SOL HW1 161 0.526 0.743 1.959 0.6902 -0.0601 -0.2940 + 49SOL HW2 162 0.381 0.779 1.934 0.8133 0.4186 -0.3165 + 50SOL OW 163 0.231 0.029 1.861 0.6214 0.2681 -0.3238 + 50SOL HW1 164 0.176 -0.001 1.789 1.5655 -3.1770 0.4326 + 50SOL HW2 165 0.314 0.052 1.819 0.2281 0.9504 -0.7430 + 51SOL OW 166 2.102 2.025 0.796 -1.1713 0.0678 -0.0483 + 51SOL HW1 167 2.158 2.061 0.727 -1.3550 0.2364 -0.1080 + 51SOL HW2 168 2.047 2.098 0.823 0.0326 0.4512 1.4172 + 52SOL OW 169 0.459 1.932 0.260 0.2220 0.6133 0.2140 + 52SOL HW1 170 0.520 1.926 0.334 -0.8108 -1.1643 0.9208 + 52SOL HW2 171 0.434 2.025 0.257 0.3645 0.7155 2.0175 + 53SOL OW 172 1.855 2.534 0.900 0.3390 0.4565 0.5634 + 53SOL HW1 173 1.887 2.622 0.879 -0.4646 0.5995 -0.0587 + 53SOL HW2 174 1.934 2.482 0.911 0.8032 1.0188 -0.0958 + 54SOL OW 175 0.598 0.773 0.368 -0.0264 -0.3660 -0.0761 + 54SOL HW1 176 0.641 0.696 0.331 0.4425 0.5166 -1.3817 + 54SOL HW2 177 0.661 0.844 0.355 -0.4744 0.2576 1.0825 + 55SOL OW 178 0.736 2.466 0.148 -0.0273 0.5391 -0.5600 + 55SOL HW1 179 0.754 2.560 0.141 -1.3962 0.8130 -0.4274 + 55SOL HW2 180 0.802 2.434 0.209 0.8266 1.3101 -1.0668 + 56SOL OW 181 1.509 0.935 2.254 0.1999 -0.1693 -0.7037 + 56SOL HW1 182 1.503 0.924 2.349 2.5062 -0.3645 -0.5650 + 56SOL HW2 183 1.508 1.030 2.241 0.2546 -0.1345 -0.4613 + 57SOL OW 184 2.448 0.462 1.235 0.0726 -0.1896 -0.4061 + 57SOL HW1 185 2.432 0.426 1.147 -0.3750 -0.7223 -0.1006 + 57SOL HW2 186 2.502 0.540 1.219 0.2056 -0.4320 -1.1374 + 58SOL OW 187 0.456 1.903 1.168 -0.5626 0.0957 0.5677 + 58SOL HW1 188 0.522 1.960 1.207 -1.2821 -0.3702 2.4861 + 58SOL HW2 189 0.487 1.814 1.185 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-0.0171 0.0612 -0.2677 + 630SOL HW1 1904 1.640 1.602 1.899 -0.0819 -0.9240 -0.3835 + 630SOL HW2 1905 1.536 1.696 1.957 0.6091 0.4242 -1.3168 + 631SOL OW 1906 1.622 1.024 2.739 -0.3846 -0.4047 -0.6335 + 631SOL HW1 1907 1.574 1.096 2.696 0.1314 -0.3491 -1.1247 + 631SOL HW2 1908 1.615 0.952 2.677 -0.2970 -0.5623 -0.4571 + 632SOL OW 1909 1.580 0.763 0.653 -0.0244 0.0408 -0.7985 + 632SOL HW1 1910 1.523 0.749 0.728 -1.6179 2.0262 -1.6485 + 632SOL HW2 1911 1.553 0.696 0.590 1.2115 -1.5263 0.3398 + 633SOL OW 1912 2.404 1.827 1.316 0.1400 -0.3595 0.3401 + 633SOL HW1 1913 2.354 1.814 1.236 0.9158 1.0565 -0.3881 + 633SOL HW2 1914 2.446 1.743 1.333 -1.4627 -1.1667 0.2362 + 634SOL OW 1915 2.468 1.168 0.035 0.2336 -0.5327 -0.1322 + 634SOL HW1 1916 2.472 1.189 0.128 2.7306 -1.0821 -0.0952 + 634SOL HW2 1917 2.560 1.158 0.009 -0.4341 0.1379 -2.7574 + 635SOL OW 1918 0.462 0.265 2.594 0.1087 0.3328 -0.1468 + 635SOL HW1 1919 0.556 0.286 2.598 0.1085 -0.2031 2.4548 + 635SOL HW2 1920 0.452 0.191 2.653 -2.5187 2.3972 1.9792 + 636SOL OW 1921 1.707 1.242 0.589 -0.4519 0.2162 0.2778 + 636SOL HW1 1922 1.695 1.239 0.684 -0.0429 -0.2555 0.3127 + 636SOL HW2 1923 1.640 1.303 0.559 1.2224 2.5198 1.1684 + 637SOL OW 1924 1.431 1.410 0.742 -0.3875 0.2731 -0.1822 + 637SOL HW1 1925 1.492 1.446 0.806 -1.7041 2.8456 -0.3963 + 637SOL HW2 1926 1.345 1.422 0.781 -0.6967 -4.2406 0.5537 + 638SOL OW 1927 1.891 1.847 0.668 0.6121 0.2142 -0.1455 + 638SOL HW1 1928 1.849 1.919 0.622 2.2424 1.0863 -0.2557 + 638SOL HW2 1929 1.946 1.889 0.734 -0.3535 -0.9795 1.4286 + 639SOL OW 1930 1.493 1.530 2.364 -0.5750 0.4402 0.4708 + 639SOL HW1 1931 1.557 1.560 2.429 0.8451 -1.3546 -0.1106 + 639SOL HW2 1932 1.436 1.470 2.413 -1.7778 1.9980 0.9759 + 640SOL OW 1933 1.383 2.702 2.297 -0.3449 0.0457 -0.3488 + 640SOL HW1 1934 1.365 2.640 2.225 1.2108 -1.6411 0.7031 + 640SOL HW2 1935 1.398 2.646 2.373 -2.0973 1.8481 1.3284 + 641SOL OW 1936 0.923 2.084 2.113 -0.4725 -0.1256 0.1503 + 641SOL HW1 1937 0.935 2.041 2.028 -0.0338 -0.6001 0.4496 + 641SOL HW2 1938 0.929 2.178 2.093 1.9071 -0.3051 -0.0042 + 642SOL OW 1939 2.743 1.279 2.388 0.5270 -0.0877 -0.8404 + 642SOL HW1 1940 2.669 1.304 2.333 -0.2829 -1.5816 -0.4344 + 642SOL HW2 1941 2.820 1.294 2.332 -0.2757 -1.3702 -2.3173 + 643SOL OW 1942 2.088 1.680 0.520 0.0616 -0.6132 0.1857 + 643SOL HW1 1943 2.054 1.592 0.503 -2.0184 -0.0060 1.3017 + 643SOL HW2 1944 2.014 1.728 0.557 1.7454 1.0541 1.3749 + 644SOL OW 1945 2.568 2.456 0.489 0.3549 -0.0420 0.2014 + 644SOL HW1 1946 2.475 2.472 0.508 0.0710 -2.0172 0.5750 + 644SOL HW2 1947 2.585 2.502 0.407 -1.3251 -0.8219 -0.5899 + 645SOL OW 1948 1.765 0.465 2.675 0.2852 -0.5857 -0.0373 + 645SOL HW1 1949 1.787 0.374 2.655 1.8677 -0.3260 0.5171 + 645SOL HW2 1950 1.845 0.514 2.655 -0.6759 0.7320 -0.6754 + 646SOL OW 1951 0.781 0.722 1.426 0.0942 0.0866 -0.3950 + 646SOL HW1 1952 0.796 0.745 1.335 -1.8741 -0.4370 -0.8455 + 646SOL HW2 1953 0.700 0.767 1.450 -0.0359 -0.7409 0.7452 + 647SOL OW 1954 1.568 2.444 1.593 0.1763 -0.0713 0.5210 + 647SOL HW1 1955 1.664 2.443 1.591 0.1277 -0.3274 -1.5280 + 647SOL HW2 1956 1.544 2.355 1.616 0.4247 -0.0687 0.7928 + 648SOL OW 1957 1.606 0.151 2.095 0.2479 0.2598 -0.1989 + 648SOL HW1 1958 1.521 0.186 2.121 0.6531 0.4651 0.8495 + 648SOL HW2 1959 1.633 0.206 2.021 -0.2293 0.6121 -0.1086 + 649SOL OW 1960 0.403 1.372 1.479 -0.0774 0.3293 0.4984 + 649SOL HW1 1961 0.372 1.461 1.465 1.4632 0.6184 -1.0361 + 649SOL HW2 1962 0.333 1.316 1.443 -1.1253 0.9150 1.6400 + 650SOL OW 1963 2.657 1.644 1.507 0.0317 0.4079 0.3517 + 650SOL HW1 1964 2.587 1.652 1.572 -1.3902 0.8247 -1.2536 + 650SOL HW2 1965 2.621 1.589 1.438 1.4148 0.2857 -0.2744 + 651SOL OW 1966 2.100 0.549 1.511 0.0493 -0.0962 -0.1314 + 651SOL HW1 1967 2.115 0.548 1.416 2.1221 -0.4321 0.1923 + 651SOL HW2 1968 2.187 0.566 1.548 -0.5357 -1.2414 1.7480 + 652SOL OW 1969 1.376 1.833 0.736 -0.0633 0.1528 0.5469 + 652SOL HW1 1970 1.327 1.780 0.673 0.4046 0.6198 -0.2170 + 652SOL HW2 1971 1.460 1.848 0.692 0.4945 -0.0668 1.5564 + 653SOL OW 1972 0.014 0.788 2.332 -0.1766 -0.3103 -0.3931 + 653SOL HW1 1973 -0.029 0.740 2.261 0.6918 0.2641 -1.3111 + 653SOL HW2 1974 0.008 0.880 2.306 -2.4263 0.1219 1.6840 + 654SOL OW 1975 0.434 2.098 2.537 0.2668 0.0819 0.1329 + 654SOL HW1 1976 0.524 2.071 2.519 -0.1837 -0.7710 -0.8541 + 654SOL HW2 1977 0.440 2.149 2.618 1.5340 -0.5454 0.4410 + 655SOL OW 1978 2.699 0.844 1.030 0.4957 -0.2857 0.0160 + 655SOL HW1 1979 2.669 0.778 1.092 0.8025 1.0338 1.5908 + 655SOL HW2 1980 2.631 0.848 0.963 -1.0653 0.0605 1.6149 + 656SOL OW 1981 1.504 1.426 1.417 -0.2854 0.0802 -0.3695 + 656SOL HW1 1982 1.537 1.491 1.479 2.6587 -1.1154 -0.6843 + 656SOL HW2 1983 1.470 1.355 1.471 -1.4130 0.8543 -0.0632 + 657SOL OW 1984 0.161 0.593 1.135 0.6199 -0.0444 -0.6181 + 657SOL HW1 1985 0.192 0.616 1.223 -0.2707 -0.5140 -0.1890 + 657SOL HW2 1986 0.233 0.542 1.098 0.8248 -0.1971 -0.0115 + 658SOL OW 1987 0.103 0.685 0.808 0.5167 -0.0174 0.2686 + 658SOL HW1 1988 0.183 0.732 0.830 1.3237 -1.6834 0.8879 + 658SOL HW2 1989 0.046 0.699 0.884 1.0636 -0.7566 0.8077 + 659SOL OW 1990 0.759 1.448 1.006 -0.3741 -0.2210 0.2449 + 659SOL HW1 1991 0.776 1.385 1.076 -0.9503 0.0887 0.6730 + 659SOL HW2 1992 0.821 1.519 1.022 -0.4428 -0.1932 0.3924 + 660SOL OW 1993 1.005 0.710 0.397 -0.0645 -0.0597 -0.3827 + 660SOL HW1 1994 1.062 0.702 0.320 -0.4461 0.9072 -0.7655 + 660SOL HW2 1995 1.066 0.724 0.470 0.1874 1.1464 -0.8176 + 661SOL OW 1996 0.349 1.148 2.423 0.4415 -0.0668 0.0872 + 661SOL HW1 1997 0.290 1.204 2.372 0.9129 0.9977 0.7039 + 661SOL HW2 1998 0.423 1.205 2.445 1.2153 -1.1106 0.1887 + 662SOL OW 1999 2.381 1.485 1.900 -0.5421 -0.3903 0.6089 + 662SOL HW1 2000 2.377 1.480 1.995 -1.6564 -2.7613 0.4475 + 662SOL HW2 2001 2.290 1.471 1.872 -0.1436 -0.1288 -0.8121 + 663SOL OW 2002 2.198 0.481 2.557 -0.5547 0.2364 -0.0028 + 663SOL HW1 2003 2.237 0.478 2.470 -2.6833 0.5336 -0.9675 + 663SOL HW2 2004 2.126 0.544 2.549 0.5076 1.7575 2.4680 + 664SOL OW 2005 0.691 1.694 0.061 -0.1091 0.4072 -0.2967 + 664SOL HW1 2006 0.670 1.645 -0.019 -1.0358 0.5557 -0.1528 + 664SOL HW2 2007 0.614 1.681 0.117 -0.0551 1.4532 0.0140 + 665SOL OW 2008 2.358 2.557 1.887 -0.3927 0.0003 -0.5449 + 665SOL HW1 2009 2.403 2.589 1.965 -0.1191 0.7341 -1.0053 + 665SOL HW2 2010 2.273 2.601 1.888 0.3653 1.4919 -1.7054 + 666SOL OW 2011 2.160 0.312 0.686 -0.4695 -0.3591 -0.0482 + 666SOL HW1 2012 2.246 0.346 0.664 -1.5836 2.5863 0.0956 + 666SOL HW2 2013 2.142 0.246 0.619 1.2477 0.0709 -0.9203 + 667SOL OW 2014 0.083 2.191 0.158 0.7137 0.3561 -0.2947 + 667SOL HW1 2015 0.020 2.130 0.119 -0.1620 -0.2758 2.1455 + 667SOL HW2 2016 0.168 2.150 0.142 0.2347 -0.7453 -0.0069 + 668SOL OW 2017 2.021 0.831 1.354 0.7416 -0.5588 -0.5376 + 668SOL HW1 2018 1.946 0.874 1.393 0.2846 -0.1343 -1.8838 + 668SOL HW2 2019 1.998 0.738 1.353 -0.2902 -0.2832 -2.1218 + 669SOL OW 2020 0.922 1.825 0.126 0.0016 0.0916 0.3885 + 669SOL HW1 2021 0.877 1.890 0.179 0.9055 -0.4473 1.8198 + 669SOL HW2 2022 0.852 1.769 0.091 -0.6427 0.8770 0.4200 + 670SOL OW 2023 1.093 1.448 0.155 0.3406 0.0412 0.3213 + 670SOL HW1 2024 1.018 1.396 0.128 -0.4294 -0.1328 2.8346 + 670SOL HW2 2025 1.155 1.440 0.083 -0.3549 -3.1787 0.0996 + 671SOL OW 2026 2.533 1.739 0.963 0.8306 0.4031 0.0296 + 671SOL HW1 2027 2.508 1.673 0.899 -0.0507 -0.2605 1.0722 + 671SOL HW2 2028 2.473 1.812 0.947 0.1163 -0.0645 0.6316 + 672SOL OW 2029 0.339 1.364 0.756 -0.0836 0.0628 0.0272 + 672SOL HW1 2030 0.428 1.338 0.778 0.7321 1.9559 -1.0201 + 672SOL HW2 2031 0.335 1.358 0.660 -1.5561 -1.5635 0.1818 + 673SOL OW 2032 2.489 1.363 1.555 -0.0314 0.1905 -0.2258 + 673SOL HW1 2033 2.426 1.302 1.594 0.9917 -2.5890 -2.9222 + 673SOL HW2 2034 2.452 1.450 1.572 -1.3238 -1.1640 3.9207 + 674SOL OW 2035 1.277 0.792 1.117 0.6240 0.4402 0.4712 + 674SOL HW1 2036 1.243 0.734 1.185 1.6634 -0.6545 0.0674 + 674SOL HW2 2037 1.206 0.853 1.098 -0.2818 -0.3872 1.2739 + 675SOL OW 2038 2.096 2.435 1.578 0.3599 0.1524 0.0504 + 675SOL HW1 2039 2.082 2.521 1.538 -0.3263 0.4105 0.8403 + 675SOL HW2 2040 2.187 2.437 1.609 0.8879 -0.0462 -1.4884 + 676SOL OW 2041 1.082 0.433 1.275 -0.2254 0.2026 -0.4785 + 676SOL HW1 2042 0.999 0.444 1.229 -0.1512 1.3119 -0.3443 + 676SOL HW2 2043 1.059 0.391 1.358 -0.6065 0.1806 -0.5973 + 677SOL OW 2044 2.002 2.016 2.307 0.2612 -0.0095 0.3725 + 677SOL HW1 2045 1.938 2.078 2.270 -0.2255 -1.4111 -1.1569 + 677SOL HW2 2046 2.064 2.071 2.355 0.1320 1.7136 -1.4212 + 678SOL OW 2047 0.653 1.959 2.489 -0.2630 0.0352 -0.0432 + 678SOL HW1 2048 0.739 2.000 2.477 -0.4320 -0.0608 -1.5935 + 678SOL HW2 2049 0.657 1.878 2.439 -0.5886 -0.9418 1.4927 + 679SOL OW 2050 0.266 1.760 2.333 0.3583 -0.1572 0.2423 + 679SOL HW1 2051 0.259 1.669 2.305 0.2558 -0.0843 0.0285 + 679SOL HW2 2052 0.329 1.759 2.404 0.4320 -0.3816 0.1722 + 680SOL OW 2053 2.108 1.566 0.980 -0.3633 0.3381 -0.0810 + 680SOL HW1 2054 2.180 1.503 0.978 -0.3715 0.3409 -0.4094 + 680SOL HW2 2055 2.143 1.641 1.028 -1.1841 -0.9435 2.5463 + 2.75671 2.75671 2.75671 diff --git a/ensemble_md/tests/data/coord_swap/B-C.itp b/ensemble_md/tests/data/coord_swap/B-C.itp new file mode 100644 index 00000000..1e789156 --- /dev/null +++ b/ensemble_md/tests/data/coord_swap/B-C.itp @@ -0,0 +1,192 @@ + + + +[ moleculetype ] +; Name nrexcl +B2C 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB + 1 ss 1 B2C S1 1 -0.116300 32.0600 + 2 cc 1 B2C C2 2 0.402700 12.0100 cc 0.403700 12.0100 + 3 nd 1 B2C N3 3 -0.634000 14.0100 nd -0.635000 14.0100 + 4 cd 1 B2C C4 4 0.332200 12.0100 + 5 cc 1 B2C C5 5 -0.251400 12.0100 cc -0.252400 12.0100 + 6 c3 1 B2C C6 6 -0.110700 12.0100 + 7 c3 1 B2C C7 7 -0.089100 12.0100 c3 -0.076400 12.0100 + 8 h4 1 B2C H1 8 0.043100 1.0080 + 9 h4 1 B2C H2 9 0.180000 1.0080 + 10 hc 1 B2C H3 10 0.057250 1.0080 hc 0.058200 1.0080 + 11 hc 1 B2C H4 11 0.057250 1.0080 hc 0.058200 1.0080 + 12 hc 1 B2C H5 12 0.043000 1.0080 DUM_hc 0.000000 1.0080 + 13 hc 1 B2C H6 13 0.043000 1.0080 hc 0.052700 1.0080 + 14 hc 1 B2C H7 14 0.043000 1.0080 hc 0.052700 1.0080 + 15 DUM_c3 1 B2C DC8 15 0.000000 12.0100 c3 -0.095100 12.0100 + 16 DUM_hc 1 B2C HV8 16 0.000000 1.0080 hc 0.035033 1.0080 + 17 DUM_hc 1 B2C HV9 17 0.000000 1.0080 hc 0.035033 1.0080 + 18 DUM_hc 1 B2C HV10 18 0.000000 1.0080 hc 0.035033 1.0080 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 1 0.175380 193853.088000 0.175380 193853.088000 + 1 5 1 0.175380 193853.088000 0.175380 193853.088000 + 2 3 1 0.131580 351221.696000 0.131580 351221.696000 + 2 6 1 0.150020 213501.152000 0.150020 213501.152000 + 3 4 1 0.137130 289474.224000 0.137130 289474.224000 + 4 5 1 0.137300 323205.632000 0.137300 323205.632000 + 6 7 1 0.153540 191535.152000 0.153540 191535.152000 + 4 8 1 0.108180 307348.272000 0.108180 307348.272000 + 5 9 1 0.108090 308544.896000 0.108090 308544.896000 + 6 10 1 0.109620 288905.200000 0.109620 288905.200000 + 6 11 1 0.109620 288905.200000 0.109620 288905.200000 + 7 12 1 0.109620 288905.200000 0.109620 288905.200000 + 7 13 1 0.109620 288905.200000 0.109620 288905.200000 + 7 14 1 0.109620 288905.200000 0.109620 288905.200000 + 7 15 1 0.153540 191535.152000 0.153540 191535.152000 + 15 16 1 0.109620 288905.200000 0.109620 288905.200000 + 15 17 1 0.109620 288905.200000 0.109620 288905.200000 + 15 18 1 0.109620 288905.200000 0.109620 288905.200000 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 7 1 + 3 7 1 + 4 6 1 + 5 6 1 + 1 10 1 + 1 11 1 + 1 8 1 + 2 9 1 + 2 8 1 + 2 12 1 + 2 13 1 + 2 14 1 + 3 10 1 + 3 11 1 + 3 9 1 + 8 9 1 + 10 12 1 + 10 13 1 + 10 14 1 + 11 12 1 + 11 13 1 + 11 14 1 + 2 15 1 + 6 16 1 + 6 17 1 + 6 18 1 + 15 10 1 + 15 11 1 + 13 16 1 + 13 17 1 + 13 18 1 + 14 16 1 + 14 17 1 + 14 18 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 1 116.440050 583.584320 116.440050 583.584320 ; S1 C2 N3 + 1 2 6 1 121.350052 522.665280 121.350052 522.665280 ; S1 C2 C6 + 1 5 4 1 111.550048 557.476160 111.550048 557.476160 ; S1 C5 C4 + 2 1 5 1 90.360039 854.707520 90.360039 854.707520 ; C2 S1 C5 + 2 3 4 1 105.370045 730.944800 105.370045 730.944800 ; C2 N3 C4 + 2 6 7 1 112.960048 505.929280 112.960048 505.929280 ; C2 C6 C7 + 3 2 6 1 123.870053 548.355040 123.870053 548.355040 ; N3 C2 C6 + 3 4 5 1 111.580048 597.893600 111.580048 597.893600 ; N3 C4 C5 + 1 5 9 1 120.150052 352.376480 120.150052 352.376480 ; S1 C5 H2 + 2 6 10 1 110.360047 368.526720 110.360047 368.526720 ; C2 C6 H3 + 2 6 11 1 110.360047 368.526720 110.360047 368.526720 ; C2 C6 H4 + 3 4 8 1 121.200052 403.337600 121.200052 403.337600 ; N3 C4 H1 + 4 5 9 1 129.110055 367.773600 129.110055 367.773600 ; C4 C5 H2 + 5 4 8 1 127.640055 369.865600 127.640055 369.865600 ; C5 C4 H1 + 6 7 12 1 109.680047 362.083360 109.680047 362.083360 ; C6 C7 H5 + 6 7 13 1 109.680047 362.083360 109.680047 362.083360 ; C6 C7 H6 + 6 7 14 1 109.680047 362.083360 109.680047 362.083360 ; C6 C7 H7 + 7 6 10 1 109.680047 362.083360 109.680047 362.083360 ; C7 C6 H3 + 7 6 11 1 109.680047 362.083360 109.680047 362.083360 ; C7 C6 H4 + 10 6 11 1 107.730046 299.574400 107.730046 299.574400 ; H3 C6 H4 + 12 7 13 1 107.730046 299.574400 107.730046 299.574400 ; H5 C7 H6 + 12 7 14 1 107.730046 299.574400 107.730046 299.574400 ; H5 C7 H7 + 13 7 14 1 107.730046 299.574400 107.730046 299.574400 ; H6 C7 H7 + 6 7 15 1 112.630048 500.992160 112.630048 500.992160 ; C6 C7 DC8 + 7 15 16 1 109.680047 362.083360 109.680047 362.083360 ; C7 DC8 HV8 + 7 15 17 1 109.680047 362.083360 109.680047 362.083360 ; C7 DC8 HV9 + 7 15 18 1 109.680047 362.083360 109.680047 362.083360 ; C7 DC8 HV10 + 15 7 13 1 109.680047 362.083360 109.680047 362.083360 ; DC8 C7 H6 + 15 7 14 1 109.680047 362.083360 109.680047 362.083360 ; DC8 C7 H7 + 16 15 17 1 107.730046 299.574400 107.730046 299.574400 ; HV8 DC8 HV9 + 16 15 18 1 107.730046 299.574400 107.730046 299.574400 ; HV8 DC8 HV10 + 17 15 18 1 107.730046 299.574400 107.730046 299.574400 ; HV9 DC8 HV10 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 2 3 4 1 180.0000771 19.874 2 180.0000771 0 2 ; S1 C2 N3 C4 (AAAA->AAAA) + 1 2 6 7 1 0 0 3 0 0 3 ; S1 C2 C6 C7 (AAAA->AAAA) + 1 5 4 3 1 180.0000771 16.736 2 180.0000771 0 2 ; S1 C5 C4 N3 (AAAA->AAAA) + 2 1 5 4 1 180.0000771 4.6024 2 180.0000771 0 2 ; C2 S1 C5 C4 (AAAA->AAAA) + 2 3 4 5 1 180.0000771 19.874 2 180.0000771 0 2 ; C2 N3 C4 C5 (AAAA->AAAA) + 5 1 2 3 1 180.0000771 4.6024 2 180.0000771 0 2 ; C5 S1 C2 N3 (AAAA->AAAA) + 3 2 6 7 1 0 0 3 0 0 3 ; N3 C2 C6 C7 (AAAA->AAAA) + 4 3 2 6 1 180.0000771 19.874 2 180.0000771 0 2 ; C4 N3 C2 C6 (AAAA->AAAA) + 5 1 2 6 1 180.0000771 4.6024 2 180.0000771 0 2 ; C5 S1 C2 C6 (AAAA->AAAA) + 1 2 3 6 4 180.0000771 4.6024 2 180.0000771 0 2 ; S1 C2 N3 C6 (AAAA->AAAA) + 1 2 6 10 1 0 0 3 0 0 3 ; S1 C2 C6 H3 (AAAA->AAAA) + 1 2 6 11 1 0 0 3 0 0 3 ; S1 C2 C6 H4 (AAAA->AAAA) + 1 5 4 8 1 180.0000771 16.736 2 180.0000771 0 2 ; S1 C5 C4 H1 (AAAA->AAAA) + 2 1 5 9 1 180.0000771 4.6024 2 180.0000771 0 2 ; C2 S1 C5 H2 (AAAA->AAAA) + 2 3 4 8 1 180.0000771 19.874 2 180.0000771 0 2 ; C2 N3 C4 H1 (AAAA->AAAA) + 2 6 7 12 1 0 0.6508444 3 0 0 3 ; C2 C6 C7 H5 (AAAA->AAAD) + 2 6 7 13 1 0 0.6508444 3 0 0 3 ; C2 C6 C7 H6 (AAAA->AAAA) + 2 6 7 14 1 0 0.6508444 3 0 0 3 ; C2 C6 C7 H7 (AAAA->AAAA) + 3 2 6 10 1 0 0 3 0 0 3 ; N3 C2 C6 H3 (AAAA->AAAA) + 3 2 6 11 1 0 0 3 0 0 3 ; N3 C2 C6 H4 (AAAA->AAAA) + 3 4 5 9 1 180.0000771 16.736 2 180.0000771 0 2 ; N3 C4 C5 H2 (AAAA->AAAA) + 8 4 5 9 1 180.0000771 16.736 2 180.0000771 0 2 ; H1 C4 C5 H2 (AAAA->AAAA) + 10 6 7 12 1 0 0.50208 3 0 0 3 ; H3 C6 C7 H5 (AAAA->AAAD) + 10 6 7 13 1 0 0.50208 3 0 0 3 ; H3 C6 C7 H6 (AAAA->AAAA) + 10 6 7 14 1 0 0.50208 3 0 0 3 ; H3 C6 C7 H7 (AAAA->AAAA) + 11 6 7 12 1 0 0.50208 3 0 0 3 ; H4 C6 C7 H5 (AAAA->AAAD) + 11 6 7 13 1 0 0.50208 3 0 0 3 ; H4 C6 C7 H6 (AAAA->AAAA) + 11 6 7 14 1 0 0.50208 3 0 0 3 ; H4 C6 C7 H7 (AAAA->AAAA) + 5 8 4 3 4 180.0000771 4.6024 2 180.0000771 0 2 ; C5 H1 C4 N3 (AAAA->AAAA) + 1 5 9 4 4 180.0000771 4.6024 2 180.0000771 0 2 ; S1 C5 H2 C4 (AAAA->AAAA) + 1 2 3 4 1 180.0000771 0 2 180.0000771 19.874 2 ; S1 C2 N3 C4 (AAAA->AAAA) + 1 2 6 7 1 0 0 3 0 0 3 ; S1 C2 C6 C7 (AAAA->AAAA) + 1 5 4 3 1 180.0000771 0 2 180.0000771 16.736 2 ; S1 C5 C4 N3 (AAAA->AAAA) + 2 1 5 4 1 180.0000771 0 2 180.0000771 4.6024 2 ; C2 S1 C5 C4 (AAAA->AAAA) + 2 3 4 5 1 180.0000771 0 2 180.0000771 19.874 2 ; C2 N3 C4 C5 (AAAA->AAAA) + 2 6 7 15 1 0 0 3 0 0.6508444 3 ; C2 C6 C7 DC8 (AAAD->AAAA) + 5 1 2 3 1 180.0000771 0 2 180.0000771 4.6024 2 ; C5 S1 C2 N3 (AAAA->AAAA) + 3 2 6 7 1 0 0 3 0 0 3 ; N3 C2 C6 C7 (AAAA->AAAA) + 4 3 2 6 1 180.0000771 0 2 180.0000771 19.874 2 ; C4 N3 C2 C6 (AAAA->AAAA) + 5 1 2 6 1 180.0000771 0 2 180.0000771 4.6024 2 ; C5 S1 C2 C6 (AAAA->AAAA) + 1 2 3 6 4 180.0000771 0 2 180.0000771 4.6024 2 ; S1 C2 N3 C6 (AAAA->AAAA) + 1 2 6 10 1 0 0 3 0 0 3 ; S1 C2 C6 H3 (AAAA->AAAA) + 1 2 6 11 1 0 0 3 0 0 3 ; S1 C2 C6 H4 (AAAA->AAAA) + 1 5 4 8 1 180.0000771 0 2 180.0000771 16.736 2 ; S1 C5 C4 H1 (AAAA->AAAA) + 2 1 5 9 1 180.0000771 0 2 180.0000771 4.6024 2 ; C2 S1 C5 H2 (AAAA->AAAA) + 2 3 4 8 1 180.0000771 0 2 180.0000771 19.874 2 ; C2 N3 C4 H1 (AAAA->AAAA) + 2 6 7 13 1 0 0 3 0 0.6508444 3 ; C2 C6 C7 H6 (AAAA->AAAA) + 2 6 7 14 1 0 0 3 0 0.6508444 3 ; C2 C6 C7 H7 (AAAA->AAAA) + 3 2 6 10 1 0 0 3 0 0 3 ; N3 C2 C6 H3 (AAAA->AAAA) + 3 2 6 11 1 0 0 3 0 0 3 ; N3 C2 C6 H4 (AAAA->AAAA) + 3 4 5 9 1 180.0000771 0 2 180.0000771 16.736 2 ; N3 C4 C5 H2 (AAAA->AAAA) + 6 7 15 16 1 0 0 3 0 0.54392 3 ; C6 C7 DC8 HV8 (AADD->AAAA) + 6 7 15 17 1 0 0 3 0 0.54392 3 ; C6 C7 DC8 HV9 (AADD->AAAA) + 6 7 15 18 1 0 0 3 0 0.54392 3 ; C6 C7 DC8 HV10 (AADD->AAAA) + 15 7 6 10 1 0 0 3 0 0.54392 3 ; DC8 C7 C6 H3 (DAAA->AAAA) + 15 7 6 11 1 0 0 3 0 0.54392 3 ; DC8 C7 C6 H4 (DAAA->AAAA) + 8 4 5 9 1 180.0000771 0 2 180.0000771 16.736 2 ; H1 C4 C5 H2 (AAAA->AAAA) + 10 6 7 13 1 0 0 3 0 0.50208 3 ; H3 C6 C7 H6 (AAAA->AAAA) + 10 6 7 14 1 0 0 3 0 0.50208 3 ; H3 C6 C7 H7 (AAAA->AAAA) + 11 6 7 13 1 0 0 3 0 0.50208 3 ; H4 C6 C7 H6 (AAAA->AAAA) + 11 6 7 14 1 0 0 3 0 0.50208 3 ; H4 C6 C7 H7 (AAAA->AAAA) + 13 7 15 16 1 0 0 3 0 0.50208 3 ; H6 C7 DC8 HV8 (AADD->AAAA) + 13 7 15 17 1 0 0 3 0 0.50208 3 ; H6 C7 DC8 HV9 (AADD->AAAA) + 13 7 15 18 1 0 0 3 0 0.50208 3 ; H6 C7 DC8 HV10 (AADD->AAAA) + 14 7 15 16 1 0 0 3 0 0.50208 3 ; H7 C7 DC8 HV8 (AADD->AAAA) + 14 7 15 17 1 0 0 3 0 0.50208 3 ; H7 C7 DC8 HV9 (AADD->AAAA) + 14 7 15 18 1 0 0 3 0 0.50208 3 ; H7 C7 DC8 HV10 (AADD->AAAA) + + diff --git a/ensemble_md/tests/data/coord_swap/B-C.top b/ensemble_md/tests/data/coord_swap/B-C.top new file mode 100644 index 00000000..7850b194 --- /dev/null +++ b/ensemble_md/tests/data/coord_swap/B-C.top @@ -0,0 +1,32 @@ +[ defaults ] +; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ +1 2 yes 0.5 0.83333333 + +[ atomtypes ] +; name at.num mass charge ptype sigma epsilon +ss 16 32.060000 0.00000000 A 0.35324134 1.1815616 +cc 6 12.010000 0.00000000 A 0.33152123 0.4133792 +nd 7 14.010000 0.00000000 A 0.33841679 0.3937144 +cd 6 12.010000 0.00000000 A 0.33152123 0.4133792 +c3 6 12.010000 0.00000000 A 0.33977095 0.4510352 +h4 1 1.008000 0.00000000 A 0.25363887 0.0673624 +hc 1 1.008000 0.00000000 A 0.2600177 0.0870272 +DUM_hc 1 0.000000 0.000000 A 0.000000 0.000000 +DUM_c3 6 0.000000 0.000000 A 0.000000 0.000000 +Na 11 22.99 0.0000 A 2.43928e-01 3.65846e-02 +Cl 17 35.45 0.0000 A 4.47766e-01 1.48913e-01 +OW 8 16.00 0.0000 A 3.15061e-01 6.36386e-01 +HW 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 + +#include "B-C.itp" + +#include "water_and_ions.itp" + +[ system ] +; Name +Generic title in water + +[ molecules ] +; Compound #mols +B2C 1 +SOL 679 diff --git a/ensemble_md/tests/data/coord_swap/C-D.gro b/ensemble_md/tests/data/coord_swap/C-D.gro new file mode 100644 index 00000000..c0520045 --- /dev/null +++ b/ensemble_md/tests/data/coord_swap/C-D.gro @@ -0,0 +1,2062 @@ +Generic title in water + 2059 + 1C2D S1 1 1.877 2.610 2.252 -0.4051 0.0356 0.4633 + 1C2D C2 2 2.005 2.511 2.185 0.2228 -0.2524 0.2354 + 1C2D N3 3 2.051 2.405 2.258 -0.0154 -0.6269 -0.3307 + 1C2D C4 4 1.979 2.396 2.376 -0.5186 0.1612 -0.3217 + 1C2D C5 5 1.894 2.500 2.390 0.1033 -0.0150 0.2187 + 1C2D C6 6 2.078 2.568 2.077 0.2465 0.4146 0.0415 + 1C2D C7 7 2.023 2.506 1.945 0.0938 0.1640 -0.0050 + 1C2D C8 8 2.106 2.551 1.826 -0.0494 1.2855 -0.2842 + 1C2D H1 9 1.987 2.316 2.449 0.6878 -0.5710 -1.2489 + 1C2D H2 10 1.815 2.515 2.462 1.1325 -1.3555 1.6176 + 1C2D H3 11 2.074 2.678 2.079 -1.9944 0.3092 2.1186 + 1C2D H4 12 2.184 2.546 2.098 0.0208 -0.4765 0.2409 + 1C2D H6 13 1.918 2.535 1.934 0.4469 0.9739 -1.2483 + 1C2D H7 14 2.019 2.397 1.952 -0.8770 0.1640 -0.5263 + 1C2D H8 15 2.209 2.515 1.841 -1.1683 -2.3604 -1.3316 + 1C2D H9 16 2.067 2.511 1.732 -0.0578 -2.6054 1.3513 + 1C2D H10 17 2.110 2.661 1.827 1.8657 1.2102 0.4343 + 1C2D DC9 18 2.222 2.531 2.086 -0.7856 -0.3972 -0.0263 + 1C2D HV5 19 2.084 2.541 1.861 0.3456 0.4618 0.3004 + 1C2D HV11 20 2.260 2.576 2.179 2.7839 -0.0740 -1.6623 + 1C2D HV12 21 2.280 2.572 2.003 1.4614 -0.4531 1.5101 + 1C2D HV13 22 2.228 2.421 2.090 1.4577 -0.3007 -0.8839 + 2SOL OW 23 0.275 1.873 0.391 0.5566 0.2768 -0.6974 + 2SOL HW1 24 0.338 1.803 0.406 0.7363 0.1688 -1.9380 + 2SOL HW2 25 0.306 1.916 0.311 -0.4923 0.7185 -0.8667 + 3SOL OW 26 0.873 1.174 2.340 0.3121 -0.0660 0.3243 + 3SOL HW1 27 0.921 1.256 2.356 -0.3143 0.5798 -1.0595 + 3SOL HW2 28 0.782 1.195 2.359 0.3326 -0.7973 1.2163 + 4SOL OW 29 1.925 1.877 2.429 -0.3819 0.0526 -0.0077 + 4SOL HW1 30 1.998 1.895 2.370 -1.1077 -2.6086 -1.7084 + 4SOL HW2 31 1.863 1.949 2.413 0.5063 0.6587 -0.7297 + 5SOL OW 32 0.870 1.583 0.069 0.0569 -0.2438 0.5884 + 5SOL HW1 33 0.864 1.631 0.152 -1.3583 -1.0049 0.9310 + 5SOL HW2 34 0.828 1.499 0.088 -0.9948 -0.0929 -1.1610 + 6SOL OW 35 1.097 2.257 0.858 -0.4282 0.1043 -0.6437 + 6SOL HW1 36 1.070 2.178 0.812 1.4072 0.8009 -2.9207 + 6SOL HW2 37 1.096 2.234 0.950 1.4584 -2.9526 -1.4062 + 7SOL OW 38 0.671 1.173 1.840 0.1104 0.0087 0.0857 + 7SOL HW1 39 0.583 1.142 1.859 0.2806 1.0557 2.6352 + 7SOL HW2 40 0.662 1.223 1.759 -1.4397 -0.8711 -0.2715 + 8SOL OW 41 0.691 2.189 1.747 0.1171 1.0587 0.1291 + 8SOL HW1 42 0.742 2.118 1.788 -1.2214 0.3215 0.5090 + 8SOL HW2 43 0.711 2.181 1.654 0.4594 0.5697 0.2384 + 9SOL OW 44 1.155 1.830 2.080 0.5313 0.4611 -0.0732 + 9SOL HW1 45 1.209 1.773 2.025 -1.6833 -1.4658 -0.2636 + 9SOL HW2 46 1.173 1.800 2.169 0.0875 0.0402 -0.1175 + 10SOL OW 47 0.822 1.343 1.069 0.0713 0.1056 0.0183 + 10SOL HW1 48 0.735 1.320 1.103 -0.4080 -0.8478 -1.8280 + 10SOL HW2 49 0.805 1.415 1.008 0.5773 -0.0629 -0.3213 + 11SOL OW 50 0.936 1.158 0.898 0.1719 -0.1173 0.0404 + 11SOL HW1 51 0.884 1.219 0.951 1.7114 -0.4043 1.8885 + 11SOL HW2 52 1.025 1.165 0.934 0.7489 -1.9680 -1.0495 + 12SOL OW 53 0.671 2.276 1.108 -0.0639 -0.0928 -0.4182 + 12SOL HW1 54 0.734 2.307 1.044 0.9740 1.9872 1.6403 + 12SOL HW2 55 0.628 2.355 1.140 0.1161 -1.0664 2.1983 + 13SOL OW 56 1.816 1.547 0.518 -0.0253 0.2366 -0.0123 + 13SOL HW1 57 1.884 1.614 0.513 -0.1346 0.3469 -0.0108 + 13SOL HW2 58 1.755 1.579 0.584 0.3303 -0.2325 0.5471 + 14SOL OW 59 2.171 2.648 0.430 0.0940 -0.0086 0.3025 + 14SOL HW1 60 2.176 2.574 0.491 -0.4338 -0.9931 -0.8407 + 14SOL HW2 61 2.078 2.656 0.409 0.1724 0.8914 0.3081 + 15SOL OW 62 0.807 0.175 0.286 -0.1648 -0.7139 -0.6854 + 15SOL HW1 63 0.834 0.262 0.315 -1.9007 -0.2833 -0.3557 + 15SOL HW2 64 0.813 0.120 0.364 0.5210 -0.7963 -0.7958 + 16SOL OW 65 0.132 2.082 0.868 0.4789 0.1305 -0.0840 + 16SOL HW1 66 0.170 2.040 0.790 0.4137 0.4646 -0.3001 + 16SOL HW2 67 0.095 2.011 0.919 1.3075 -0.1861 0.0689 + 17SOL OW 68 0.746 1.408 0.630 -0.6923 -0.0051 0.1391 + 17SOL HW1 69 0.671 1.442 0.581 -1.5659 -0.8059 0.9414 + 17SOL HW2 70 0.749 1.315 0.608 0.5833 0.2034 -0.5784 + 18SOL OW 71 1.739 2.398 0.711 0.3776 -0.0295 -0.2789 + 18SOL HW1 72 1.744 2.486 0.747 0.4019 0.5163 -1.5958 + 18SOL HW2 73 1.767 2.341 0.782 -0.3022 0.9764 0.7870 + 19SOL OW 74 1.925 2.052 0.852 0.1206 -0.3104 0.3495 + 19SOL HW1 75 1.926 1.974 0.796 0.0105 -0.7050 0.8993 + 19SOL HW2 76 1.970 2.119 0.801 -2.4001 0.0945 -1.3677 + 20SOL OW 77 0.331 1.333 1.183 0.1249 0.0990 0.2463 + 20SOL HW1 78 0.363 1.318 1.095 1.5067 1.2905 0.5401 + 20SOL HW2 79 0.300 1.247 1.213 1.3645 -0.6825 -0.7089 + 21SOL OW 80 0.579 0.703 1.994 0.2966 -0.4068 -0.3757 + 21SOL HW1 81 0.588 0.617 1.954 -0.1696 -0.3401 -0.6271 + 21SOL HW2 82 0.491 0.704 2.031 0.3295 -0.0716 -0.3035 + 22SOL OW 83 1.229 0.020 1.634 -0.3670 -0.3701 0.3499 + 22SOL HW1 84 1.151 -0.033 1.617 -0.7684 0.4820 -0.4787 + 22SOL HW2 85 1.246 0.009 1.727 -1.4754 -0.5653 0.5286 + 23SOL OW 86 1.836 0.265 0.042 1.1331 0.2792 -0.2785 + 23SOL HW1 87 1.870 0.295 -0.042 -1.3607 0.3566 -1.2698 + 23SOL HW2 88 1.853 0.337 0.102 2.4365 0.4383 -0.8338 + 24SOL OW 89 1.272 0.331 2.289 -0.4528 0.0684 0.1896 + 24SOL HW1 90 1.339 0.295 2.347 -0.8664 0.3067 0.8280 + 24SOL HW2 91 1.292 0.425 2.284 -0.9282 0.1978 0.6502 + 25SOL OW 92 1.959 2.656 1.402 -0.0029 0.2851 -0.0791 + 25SOL HW1 93 2.033 2.597 1.416 -1.4052 -1.5622 -0.3853 + 25SOL HW2 94 1.974 2.692 1.315 1.2651 0.9618 0.4214 + 26SOL OW 95 1.053 1.563 0.860 0.1194 -0.0307 -0.3598 + 26SOL HW1 96 1.130 1.507 0.858 0.9799 1.1248 0.5441 + 26SOL HW2 97 1.053 1.601 0.948 -0.1482 1.8410 -1.1749 + 27SOL OW 98 2.607 0.741 0.329 -0.3882 0.3738 -0.1755 + 27SOL HW1 99 2.540 0.778 0.271 -0.0038 0.1583 -0.7528 + 27SOL HW2 100 2.562 0.671 0.375 -1.1875 1.7226 1.0971 + 28SOL OW 101 1.678 1.689 2.537 -0.2863 0.6369 -0.2665 + 28SOL HW1 102 1.712 1.653 2.619 -0.1245 -0.0603 -0.6370 + 28SOL HW2 103 1.753 1.733 2.497 -0.3816 1.0305 -0.0034 + 29SOL OW 104 1.260 1.701 0.183 0.0151 0.1241 0.2655 + 29SOL HW1 105 1.288 1.792 0.193 2.4842 -0.6907 0.6904 + 29SOL HW2 106 1.298 1.656 0.259 0.0330 -1.5671 -0.7563 + 30SOL OW 107 0.293 0.771 1.775 -0.5422 -0.3870 0.4693 + 30SOL HW1 108 0.234 0.843 1.755 -0.2763 -0.2892 0.0388 + 30SOL HW2 109 0.242 0.692 1.757 -0.6976 -0.3056 0.5544 + 31SOL OW 110 1.758 0.695 0.199 0.3543 -0.2490 -0.4790 + 31SOL HW1 111 1.711 0.679 0.280 -0.9806 1.5109 -0.9304 + 31SOL HW2 112 1.691 0.716 0.135 1.7411 2.0413 -1.1730 + 32SOL OW 113 2.328 1.916 1.736 0.2088 0.3165 0.2654 + 32SOL HW1 114 2.356 1.852 1.801 2.4786 -0.0780 -1.0699 + 32SOL HW2 115 2.353 2.001 1.773 -2.4478 0.3870 1.8625 + 33SOL OW 116 1.933 2.126 1.291 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2057 0.348 2.536 2.340 -0.3106 0.5240 0.3472 + 680SOL HW1 2058 0.425 2.494 2.377 0.0117 -0.1401 -1.0890 + 680SOL HW2 2059 0.278 2.518 2.404 0.9638 2.0288 2.1497 + 2.74964 2.74964 2.74964 diff --git a/ensemble_md/tests/data/coord_swap/C-D.itp b/ensemble_md/tests/data/coord_swap/C-D.itp new file mode 100644 index 00000000..a18a6d54 --- /dev/null +++ b/ensemble_md/tests/data/coord_swap/C-D.itp @@ -0,0 +1,235 @@ + + + +[ moleculetype ] +; Name nrexcl +C2D 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB + 1 ss 1 C2D S1 1 -0.116300 32.0600 ss -0.117300 32.0600 + 2 cc 1 C2D C2 2 0.403700 12.0100 cc 0.405700 12.0100 + 3 nd 1 C2D N3 3 -0.635000 14.0100 nd -0.633000 14.0100 + 4 cd 1 C2D C4 4 0.332200 12.0100 cd 0.331200 12.0100 + 5 cc 1 C2D C5 5 -0.252400 12.0100 cc -0.251400 12.0100 + 6 c3 1 C2D C6 6 -0.110700 12.0100 c3 -0.092000 12.0100 + 7 c3 1 C2D C7 7 -0.076400 12.0100 c3 -0.087100 12.0100 + 8 c3 1 C2D C8 8 -0.095100 12.0100 DUM_c3 0.000000 12.0100 + 9 h4 1 C2D H1 9 0.043100 1.0080 + 10 h4 1 C2D H2 10 0.180000 1.0080 + 11 hc 1 C2D H3 11 0.058200 1.0080 hc 0.049700 1.0080 + 12 hc 1 C2D H4 12 0.058200 1.0080 DUM_hc 0.000000 1.0080 + 13 hc 1 C2D H6 13 0.052700 1.0080 hc 0.043033 1.0080 + 14 hc 1 C2D H7 14 0.052700 1.0080 hc 0.043033 1.0080 + 15 hc 1 C2D H8 15 0.035033 1.0080 DUM_hc 0.000000 1.0080 + 16 hc 1 C2D H9 16 0.035033 1.0080 DUM_hc 0.000000 1.0080 + 17 hc 1 C2D H10 17 0.035033 1.0080 DUM_hc 0.000000 1.0080 + 18 DUM_c3 1 C2D DC9 18 0.000000 12.0100 c3 -0.087100 12.0100 + 19 DUM_hc 1 C2D HV5 19 0.000000 1.0080 hc 0.043033 1.0080 + 20 DUM_hc 1 C2D HV11 20 0.000000 1.0080 hc 0.043033 1.0080 + 21 DUM_hc 1 C2D HV12 21 0.000000 1.0080 hc 0.043033 1.0080 + 22 DUM_hc 1 C2D HV13 22 0.000000 1.0080 hc 0.043033 1.0080 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 1 0.175380 193853.088000 0.175380 193853.088000 + 1 5 1 0.175380 193853.088000 0.175380 193853.088000 + 2 3 1 0.131580 351221.696000 0.131580 351221.696000 + 2 6 1 0.150020 213501.152000 0.150020 213501.152000 + 3 4 1 0.137130 289474.224000 0.137130 289474.224000 + 4 5 1 0.137300 323205.632000 0.137300 323205.632000 + 6 7 1 0.153540 191535.152000 0.153540 191535.152000 + 7 8 1 0.153540 191535.152000 0.153540 191535.152000 + 4 9 1 0.108180 307348.272000 0.108180 307348.272000 + 5 10 1 0.108090 308544.896000 0.108090 308544.896000 + 6 11 1 0.109620 288905.200000 0.109620 288905.200000 + 6 12 1 0.109620 288905.200000 0.109620 288905.200000 + 7 13 1 0.109620 288905.200000 0.109620 288905.200000 + 7 14 1 0.109620 288905.200000 0.109620 288905.200000 + 8 15 1 0.109620 288905.200000 0.109620 288905.200000 + 8 16 1 0.109620 288905.200000 0.109620 288905.200000 + 8 17 1 0.109620 288905.200000 0.109620 288905.200000 + 6 18 1 0.153540 191535.152000 0.153540 191535.152000 + 7 19 1 0.109620 288905.200000 0.109620 288905.200000 + 18 20 1 0.109620 288905.200000 0.109620 288905.200000 + 18 21 1 0.109620 288905.200000 0.109620 288905.200000 + 18 22 1 0.109620 288905.200000 0.109620 288905.200000 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 7 1 + 2 8 1 + 3 7 1 + 4 6 1 + 5 6 1 + 1 11 1 + 1 12 1 + 1 9 1 + 2 10 1 + 2 9 1 + 2 13 1 + 2 14 1 + 3 11 1 + 3 12 1 + 3 10 1 + 6 15 1 + 6 16 1 + 6 17 1 + 8 11 1 + 8 12 1 + 9 10 1 + 11 13 1 + 11 14 1 + 12 13 1 + 12 14 1 + 13 15 1 + 13 16 1 + 13 17 1 + 14 15 1 + 14 16 1 + 14 17 1 + 1 18 1 + 3 18 1 + 2 19 1 + 2 20 1 + 2 21 1 + 2 22 1 + 7 20 1 + 7 21 1 + 7 22 1 + 18 19 1 + 18 13 1 + 18 14 1 + 11 19 1 + 11 20 1 + 11 21 1 + 11 22 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 1 116.440050 583.584320 116.440050 583.584320 ; S1 C2 N3 + 1 2 6 1 121.350052 522.665280 121.350052 522.665280 ; S1 C2 C6 + 1 5 4 1 111.550048 557.476160 111.550048 557.476160 ; S1 C5 C4 + 2 1 5 1 90.360039 854.707520 90.360039 854.707520 ; C2 S1 C5 + 2 3 4 1 105.370045 730.944800 105.370045 730.944800 ; C2 N3 C4 + 2 6 7 1 112.960048 505.929280 112.960048 505.929280 ; C2 C6 C7 + 3 2 6 1 123.870053 548.355040 123.870053 548.355040 ; N3 C2 C6 + 3 4 5 1 111.580048 597.893600 111.580048 597.893600 ; N3 C4 C5 + 6 7 8 1 112.630048 500.992160 112.630048 500.992160 ; C6 C7 C8 + 1 5 10 1 120.150052 352.376480 120.150052 352.376480 ; S1 C5 H2 + 2 6 11 1 110.360047 368.526720 110.360047 368.526720 ; C2 C6 H3 + 2 6 12 1 110.360047 368.526720 110.360047 368.526720 ; C2 C6 H4 + 3 4 9 1 121.200052 403.337600 121.200052 403.337600 ; N3 C4 H1 + 4 5 10 1 129.110055 367.773600 129.110055 367.773600 ; C4 C5 H2 + 5 4 9 1 127.640055 369.865600 127.640055 369.865600 ; C5 C4 H1 + 6 7 13 1 109.680047 362.083360 109.680047 362.083360 ; C6 C7 H6 + 6 7 14 1 109.680047 362.083360 109.680047 362.083360 ; C6 C7 H7 + 7 6 11 1 109.680047 362.083360 109.680047 362.083360 ; C7 C6 H3 + 7 6 12 1 109.680047 362.083360 109.680047 362.083360 ; C7 C6 H4 + 7 8 15 1 109.680047 362.083360 109.680047 362.083360 ; C7 C8 H8 + 7 8 16 1 109.680047 362.083360 109.680047 362.083360 ; C7 C8 H9 + 7 8 17 1 109.680047 362.083360 109.680047 362.083360 ; C7 C8 H10 + 8 7 13 1 109.680047 362.083360 109.680047 362.083360 ; C8 C7 H6 + 8 7 14 1 109.680047 362.083360 109.680047 362.083360 ; C8 C7 H7 + 11 6 12 1 107.730046 299.574400 107.730046 299.574400 ; H3 C6 H4 + 13 7 14 1 107.730046 299.574400 107.730046 299.574400 ; H6 C7 H7 + 15 8 16 1 107.730046 299.574400 107.730046 299.574400 ; H8 C8 H9 + 15 8 17 1 107.730046 299.574400 107.730046 299.574400 ; H8 C8 H10 + 16 8 17 1 107.730046 299.574400 107.730046 299.574400 ; H9 C8 H10 + 2 6 18 1 112.960048 505.929280 112.960048 505.929280 ; C2 C6 DC9 + 7 6 18 1 112.630048 500.992160 112.630048 500.992160 ; C7 C6 DC9 + 6 7 19 1 109.680047 362.083360 109.680047 362.083360 ; C6 C7 HV5 + 6 18 20 1 109.680047 362.083360 109.680047 362.083360 ; C6 DC9 HV11 + 6 18 21 1 109.680047 362.083360 109.680047 362.083360 ; C6 DC9 HV12 + 6 18 22 1 109.680047 362.083360 109.680047 362.083360 ; C6 DC9 HV13 + 18 6 11 1 109.680047 362.083360 109.680047 362.083360 ; DC9 C6 H3 + 19 7 13 1 107.730046 299.574400 107.730046 299.574400 ; HV5 C7 H6 + 19 7 14 1 107.730046 299.574400 107.730046 299.574400 ; HV5 C7 H7 + 20 18 21 1 107.730046 299.574400 107.730046 299.574400 ; HV11 DC9 HV12 + 20 18 22 1 107.730046 299.574400 107.730046 299.574400 ; HV11 DC9 HV13 + 21 18 22 1 107.730046 299.574400 107.730046 299.574400 ; HV12 DC9 HV13 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 2 3 4 1 180.0000771 19.874 2 180.0000771 0 2 ; S1 C2 N3 C4 (AAAA->AAAA) + 1 2 6 7 1 0 0 3 0 0 3 ; S1 C2 C6 C7 (AAAA->AAAA) + 1 5 4 3 1 180.0000771 16.736 2 180.0000771 0 2 ; S1 C5 C4 N3 (AAAA->AAAA) + 2 1 5 4 1 180.0000771 4.6024 2 180.0000771 0 2 ; C2 S1 C5 C4 (AAAA->AAAA) + 2 3 4 5 1 180.0000771 19.874 2 180.0000771 0 2 ; C2 N3 C4 C5 (AAAA->AAAA) + 2 6 7 8 1 0 0.6508444 3 0 0 3 ; C2 C6 C7 C8 (AAAA->AAAD) + 5 1 2 3 1 180.0000771 4.6024 2 180.0000771 0 2 ; C5 S1 C2 N3 (AAAA->AAAA) + 3 2 6 7 1 0 0 3 0 0 3 ; N3 C2 C6 C7 (AAAA->AAAA) + 4 3 2 6 1 180.0000771 19.874 2 180.0000771 0 2 ; C4 N3 C2 C6 (AAAA->AAAA) + 5 1 2 6 1 180.0000771 4.6024 2 180.0000771 0 2 ; C5 S1 C2 C6 (AAAA->AAAA) + 1 2 3 6 4 180.0000771 4.6024 2 180.0000771 0 2 ; S1 C2 N3 C6 (AAAA->AAAA) + 1 2 6 11 1 0 0 3 0 0 3 ; S1 C2 C6 H3 (AAAA->AAAA) + 1 2 6 12 1 0 0 3 0 0 3 ; S1 C2 C6 H4 (AAAA->AAAD) + 1 2 6 12 1 0 0 3 0 0 3 ; S1 C2 C6 H4 (AAAA->AAAD) + 1 5 4 9 1 180.0000771 16.736 2 180.0000771 0 2 ; S1 C5 C4 H1 (AAAA->AAAA) + 2 1 5 10 1 180.0000771 4.6024 2 180.0000771 0 2 ; C2 S1 C5 H2 (AAAA->AAAA) + 2 3 4 9 1 180.0000771 19.874 2 180.0000771 0 2 ; C2 N3 C4 H1 (AAAA->AAAA) + 2 6 7 13 1 0 0.6508444 3 0 0 3 ; C2 C6 C7 H6 (AAAA->AAAA) + 2 6 7 14 1 0 0.6508444 3 0 0 3 ; C2 C6 C7 H7 (AAAA->AAAA) + 3 2 6 11 1 0 0 3 0 0 3 ; N3 C2 C6 H3 (AAAA->AAAA) + 3 2 6 12 1 0 0 3 0 0 3 ; N3 C2 C6 H4 (AAAA->AAAD) + 3 2 6 12 1 0 0 3 0 0 3 ; N3 C2 C6 H4 (AAAA->AAAD) + 3 4 5 10 1 180.0000771 16.736 2 180.0000771 0 2 ; N3 C4 C5 H2 (AAAA->AAAA) + 6 7 8 15 1 0 0.54392 3 0 0 3 ; C6 C7 C8 H8 (AAAA->AADD) + 6 7 8 16 1 0 0.54392 3 0 0 3 ; C6 C7 C8 H9 (AAAA->AADD) + 6 7 8 17 1 0 0.54392 3 0 0 3 ; C6 C7 C8 H10 (AAAA->AADD) + 8 7 6 11 1 0 0.54392 3 0 0 3 ; C8 C7 C6 H3 (AAAA->DAAA) + 8 7 6 12 1 0 0.54392 3 0 0 3 ; C8 C7 C6 H4 (AAAA->DAAD) + 9 4 5 10 1 180.0000771 16.736 2 180.0000771 0 2 ; H1 C4 C5 H2 (AAAA->AAAA) + 11 6 7 13 1 0 0.50208 3 0 0 3 ; H3 C6 C7 H6 (AAAA->AAAA) + 11 6 7 14 1 0 0.50208 3 0 0 3 ; H3 C6 C7 H7 (AAAA->AAAA) + 12 6 7 13 1 0 0.50208 3 0 0 3 ; H4 C6 C7 H6 (AAAA->DAAA) + 12 6 7 14 1 0 0.50208 3 0 0 3 ; H4 C6 C7 H7 (AAAA->DAAA) + 13 7 8 15 1 0 0.50208 3 0 0 3 ; H6 C7 C8 H8 (AAAA->AADD) + 13 7 8 16 1 0 0.50208 3 0 0 3 ; H6 C7 C8 H9 (AAAA->AADD) + 13 7 8 17 1 0 0.50208 3 0 0 3 ; H6 C7 C8 H10 (AAAA->AADD) + 14 7 8 15 1 0 0.50208 3 0 0 3 ; H7 C7 C8 H8 (AAAA->AADD) + 14 7 8 16 1 0 0.50208 3 0 0 3 ; H7 C7 C8 H9 (AAAA->AADD) + 14 7 8 17 1 0 0.50208 3 0 0 3 ; H7 C7 C8 H10 (AAAA->AADD) + 1 2 3 4 1 180.0000771 0 2 180.0000771 19.874 2 ; S1 C2 N3 C4 (AAAA->AAAA) + 1 2 6 7 1 0 0 3 0 0 3 ; S1 C2 C6 C7 (AAAA->AAAA) + 1 2 6 18 1 0 0 3 0 0 3 ; S1 C2 C6 DC9 (AAAD->AAAA) + 1 2 6 18 1 0 0 3 0 0 3 ; S1 C2 C6 DC9 (AAAD->AAAA) + 1 5 4 3 1 180.0000771 0 2 180.0000771 16.736 2 ; S1 C5 C4 N3 (AAAA->AAAA) + 2 1 5 4 1 180.0000771 0 2 180.0000771 4.6024 2 ; C2 S1 C5 C4 (AAAA->AAAA) + 2 3 4 5 1 180.0000771 0 2 180.0000771 19.874 2 ; C2 N3 C4 C5 (AAAA->AAAA) + 5 1 2 3 1 180.0000771 0 2 180.0000771 4.6024 2 ; C5 S1 C2 N3 (AAAA->AAAA) + 3 2 6 7 1 0 0 3 0 0 3 ; N3 C2 C6 C7 (AAAA->AAAA) + 3 2 6 18 1 0 0 3 0 0 3 ; N3 C2 C6 DC9 (AAAD->AAAA) + 3 2 6 18 1 0 0 3 0 0 3 ; N3 C2 C6 DC9 (AAAD->AAAA) + 4 3 2 6 1 180.0000771 0 2 180.0000771 19.874 2 ; C4 N3 C2 C6 (AAAA->AAAA) + 5 1 2 6 1 180.0000771 0 2 180.0000771 4.6024 2 ; C5 S1 C2 C6 (AAAA->AAAA) + 1 2 3 6 4 180.0000771 0 2 180.0000771 4.6024 2 ; S1 C2 N3 C6 (AAAA->AAAA) + 1 2 6 11 1 0 0 3 0 0 3 ; S1 C2 C6 H3 (AAAA->AAAA) + 1 5 4 9 1 180.0000771 0 2 180.0000771 16.736 2 ; S1 C5 C4 H1 (AAAA->AAAA) + 2 1 5 10 1 180.0000771 0 2 180.0000771 4.6024 2 ; C2 S1 C5 H2 (AAAA->AAAA) + 2 3 4 9 1 180.0000771 0 2 180.0000771 19.874 2 ; C2 N3 C4 H1 (AAAA->AAAA) + 2 6 7 19 1 0 0 3 0 0.6508444 3 ; C2 C6 C7 HV5 (AAAD->AAAA) + 2 6 7 19 1 0 0.6508444 3 0 0 3 ; C2 C6 C7 HV5 (AAAD->AAAA) + 2 6 7 13 1 0 0 3 0 0.6508444 3 ; C2 C6 C7 H6 (AAAA->AAAA) + 2 6 7 14 1 0 0 3 0 0.6508444 3 ; C2 C6 C7 H7 (AAAA->AAAA) + 2 6 18 20 1 0 0 3 0 0.6508444 3 ; C2 C6 DC9 HV11 (AADD->AAAA) + 2 6 18 21 1 0 0 3 0 0.6508444 3 ; C2 C6 DC9 HV12 (AADD->AAAA) + 2 6 18 22 1 0 0 3 0 0.6508444 3 ; C2 C6 DC9 HV13 (AADD->AAAA) + 3 2 6 11 1 0 0 3 0 0 3 ; N3 C2 C6 H3 (AAAA->AAAA) + 3 4 5 10 1 180.0000771 0 2 180.0000771 16.736 2 ; N3 C4 C5 H2 (AAAA->AAAA) + 7 6 18 20 1 0 0 3 0 0.54392 3 ; C7 C6 DC9 HV11 (AADD->AAAA) + 7 6 18 21 1 0 0 3 0 0.54392 3 ; C7 C6 DC9 HV12 (AADD->AAAA) + 7 6 18 22 1 0 0 3 0 0.54392 3 ; C7 C6 DC9 HV13 (AADD->AAAA) + 18 6 7 19 1 0 0 3 0 0.54392 3 ; DC9 C6 C7 HV5 (DAAD->AAAA) + 18 6 7 13 1 0 0 3 0 0.54392 3 ; DC9 C6 C7 H6 (DAAA->AAAA) + 18 6 7 14 1 0 0 3 0 0.54392 3 ; DC9 C6 C7 H7 (DAAA->AAAA) + 9 4 5 10 1 180.0000771 0 2 180.0000771 16.736 2 ; H1 C4 C5 H2 (AAAA->AAAA) + 11 6 7 19 1 0 0 3 0 0.50208 3 ; H3 C6 C7 HV5 (AAAD->AAAA) + 11 6 7 19 1 0 0.50208 3 0 0 3 ; H3 C6 C7 HV5 (AAAD->AAAA) + 11 6 7 13 1 0 0 3 0 0.50208 3 ; H3 C6 C7 H6 (AAAA->AAAA) + 11 6 7 14 1 0 0 3 0 0.50208 3 ; H3 C6 C7 H7 (AAAA->AAAA) + 11 6 18 20 1 0 0 3 0 0.50208 3 ; H3 C6 DC9 HV11 (AADD->AAAA) + 11 6 18 21 1 0 0 3 0 0.50208 3 ; H3 C6 DC9 HV12 (AADD->AAAA) + 11 6 18 22 1 0 0 3 0 0.50208 3 ; H3 C6 DC9 HV13 (AADD->AAAA) + + diff --git a/ensemble_md/tests/data/coord_swap/C-D.top b/ensemble_md/tests/data/coord_swap/C-D.top new file mode 100644 index 00000000..385b5a9b --- /dev/null +++ b/ensemble_md/tests/data/coord_swap/C-D.top @@ -0,0 +1,32 @@ +[ defaults ] +; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ +1 2 yes 0.5 0.83333333 + +[ atomtypes ] +; name at.num mass charge ptype sigma epsilon +ss 16 32.060000 0.00000000 A 0.35324134 1.1815616 +cc 6 12.010000 0.00000000 A 0.33152123 0.4133792 +nd 7 14.010000 0.00000000 A 0.33841679 0.3937144 +cd 6 12.010000 0.00000000 A 0.33152123 0.4133792 +c3 6 12.010000 0.00000000 A 0.33977095 0.4510352 +h4 1 1.008000 0.00000000 A 0.25363887 0.0673624 +hc 1 1.008000 0.00000000 A 0.2600177 0.0870272 +DUM_hc 1 0.000000 0.000000 A 0.000000 0.000000 +DUM_c3 6 0.000000 0.000000 A 0.000000 0.000000 +Na 11 22.99 0.0000 A 2.43928e-01 3.65846e-02 +Cl 17 35.45 0.0000 A 4.47766e-01 1.48913e-01 +OW 8 16.00 0.0000 A 3.15061e-01 6.36386e-01 +HW 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 + +#include "C-D.itp" + +#include "water_and_ions.itp" + +[ system ] +; Name +Generic title in water + +[ molecules ] +; Compound #mols +C2D 1 +SOL 679 diff --git a/ensemble_md/tests/data/coord_swap/D-E.gro b/ensemble_md/tests/data/coord_swap/D-E.gro new file mode 100644 index 00000000..73e8ef42 --- /dev/null +++ b/ensemble_md/tests/data/coord_swap/D-E.gro @@ -0,0 +1,2061 @@ +Generic title in water + 2058 + 1D2E S1 1 2.387 1.634 2.218 -0.0164 0.3202 0.1180 + 1D2E C2 2 2.382 1.793 2.287 0.0869 -0.1968 -0.1835 + 1D2E N3 3 2.423 1.894 2.208 0.1566 -0.2049 -0.3624 + 1D2E C4 4 2.466 1.845 2.083 0.3743 0.0005 0.4184 + 1D2E C5 5 2.451 1.710 2.073 -0.1611 -0.0190 -0.5394 + 1D2E C6 6 2.350 1.828 2.431 0.1785 0.3492 0.8874 + 1D2E C7 7 2.382 1.709 2.525 -0.4758 0.1671 -0.2554 + 1D2E C9 8 2.196 1.863 2.446 -0.7263 0.2653 0.2269 + 1D2E H1 9 2.505 1.910 2.006 1.5300 0.5042 1.4388 + 1D2E H2 10 2.487 1.644 1.995 -0.5606 -1.6460 0.6670 + 1D2E H3 11 2.418 1.905 2.469 0.1139 1.0344 -0.3542 + 1D2E H5 12 2.459 1.643 2.484 1.3568 1.4546 1.0984 + 1D2E H6 13 2.299 1.638 2.539 2.8397 -3.6454 -0.1536 + 1D2E H7 14 2.414 1.746 2.624 0.9368 0.2166 -0.7363 + 1D2E H11 15 2.126 1.789 2.404 0.6554 -1.0220 0.1893 + 1D2E H12 16 2.179 1.960 2.398 0.2770 -0.6621 -2.0014 + 1D2E H13 17 2.167 1.880 2.550 1.4814 1.0539 0.6999 + 1D2E DC8 18 2.503 1.631 2.468 -0.9418 -0.5438 0.2501 + 1D2E HV8 19 2.464 1.611 2.367 -0.9267 2.5401 -0.3600 + 1D2E HV9 20 2.511 1.537 2.524 1.0216 -1.8686 -2.2567 + 1D2E HV10 21 2.586 1.700 2.489 -1.4033 -0.5042 1.9301 + 2SOL OW 22 1.301 2.415 0.143 0.0259 -0.3388 -0.3830 + 2SOL HW1 23 1.376 2.435 0.086 0.8751 -1.5575 0.3373 + 2SOL HW2 24 1.227 2.458 0.099 0.9648 0.0657 -1.5847 + 3SOL OW 25 1.844 1.024 1.372 -0.3547 0.7708 -0.3814 + 3SOL HW1 26 1.932 1.004 1.342 -0.7314 0.1563 -1.0745 + 3SOL HW2 27 1.807 0.940 1.398 0.6962 1.5806 3.7611 + 4SOL OW 28 0.134 2.477 2.387 0.2543 -0.5893 -0.1143 + 4SOL HW1 29 0.078 2.445 2.317 -1.4512 -1.3337 1.6127 + 4SOL HW2 30 0.206 2.414 2.391 -0.0622 -0.9827 -0.6556 + 5SOL OW 31 2.540 2.723 0.044 0.2693 -0.1303 -0.1746 + 5SOL HW1 32 2.511 2.634 0.061 0.6917 -0.3596 -0.6468 + 5SOL HW2 33 2.470 2.778 0.076 -1.0497 -0.7037 -2.0500 + 6SOL OW 34 0.848 1.613 1.195 -0.1534 0.1471 -0.1685 + 6SOL HW1 35 0.855 1.657 1.110 1.7009 1.5924 0.7489 + 6SOL HW2 36 0.804 1.676 1.251 -1.1703 -0.7236 0.0052 + 7SOL OW 37 1.799 1.470 0.258 0.0384 0.1019 -0.0517 + 7SOL HW1 38 1.836 1.425 0.334 1.1122 1.1993 0.0758 + 7SOL HW2 39 1.757 1.548 0.294 0.5149 0.6030 -0.5813 + 8SOL OW 40 0.519 2.326 0.401 -0.2246 -0.4679 0.1500 + 8SOL HW1 41 0.497 2.240 0.436 3.1324 -1.6122 -0.6024 + 8SOL HW2 42 0.451 2.384 0.435 -0.6154 -2.8018 3.2885 + 9SOL OW 43 1.668 2.196 1.238 -0.4143 0.1958 0.2334 + 9SOL HW1 44 1.710 2.190 1.153 0.7751 -0.4050 0.8625 + 9SOL HW2 45 1.611 2.119 1.242 -1.7629 1.1361 -0.7113 + 10SOL OW 46 0.033 0.816 1.427 0.1914 -0.4187 -0.4052 + 10SOL HW1 47 -0.021 0.895 1.435 1.0489 0.3534 -2.4318 + 10SOL HW2 48 -0.010 0.765 1.359 1.1197 -0.5272 -0.9041 + 11SOL OW 49 0.286 0.940 1.750 -0.1867 -0.0617 -0.1851 + 11SOL HW1 50 0.207 0.993 1.762 0.4543 1.2552 -1.7497 + 11SOL HW2 51 0.269 0.860 1.798 -1.6248 1.1220 1.2571 + 12SOL OW 52 1.617 1.652 0.410 0.0025 0.4960 -0.0939 + 12SOL HW1 53 1.601 1.723 0.348 0.9445 0.9817 0.2227 + 12SOL HW2 54 1.658 1.695 0.485 1.3634 -0.5265 -0.2616 + 13SOL OW 55 0.828 0.435 1.657 0.2187 -0.1636 -0.5114 + 13SOL HW1 56 0.741 0.399 1.638 -0.6593 0.6452 1.9680 + 13SOL HW2 57 0.872 0.366 1.705 0.6888 -0.2758 -1.1016 + 14SOL OW 58 1.406 1.749 1.687 -0.1566 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0.721 2.687 0.984 2.2914 1.2818 -1.9958 + 644SOL HW2 1950 0.825 2.626 1.076 1.6770 2.1021 -0.7632 + 645SOL OW 1951 1.735 0.758 1.452 -0.5911 0.2297 -0.2638 + 645SOL HW1 1952 1.648 0.752 1.413 -0.1094 -1.7091 -1.0505 + 645SOL HW2 1953 1.719 0.758 1.547 -1.3735 -1.0295 -0.3980 + 646SOL OW 1954 1.844 2.355 1.805 0.1281 -0.3491 -0.4332 + 646SOL HW1 1955 1.867 2.372 1.713 -1.0404 2.6068 -0.1567 + 646SOL HW2 1956 1.923 2.379 1.854 -0.5953 1.7136 -0.2915 + 647SOL OW 1957 1.008 2.603 2.315 -0.3052 -0.2184 -0.6831 + 647SOL HW1 1958 0.981 2.683 2.269 -0.5551 0.7367 1.1017 + 647SOL HW2 1959 1.092 2.580 2.278 0.3334 1.5779 -0.3468 + 648SOL OW 1960 0.134 0.034 1.375 0.4216 -0.2970 -0.3380 + 648SOL HW1 1961 0.115 0.120 1.337 -2.8557 -0.5841 0.6258 + 648SOL HW2 1962 0.076 -0.026 1.329 0.3501 -1.4837 1.2857 + 649SOL OW 1963 1.394 0.177 2.535 -0.3047 -0.2030 -0.1474 + 649SOL HW1 1964 1.307 0.141 2.524 -0.8543 0.8660 0.7174 + 649SOL HW2 1965 1.415 0.164 2.627 -0.2720 1.1395 0.0412 + 650SOL OW 1966 2.055 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0.794 -0.6369 -1.0438 0.4000 + 656SOL OW 1984 2.566 0.891 2.281 0.2081 -0.2780 0.3520 + 656SOL HW1 1985 2.511 0.903 2.358 2.0703 3.0449 1.1489 + 656SOL HW2 1986 2.653 0.870 2.316 0.9548 0.8315 -0.8370 + 657SOL OW 1987 1.810 2.341 2.557 0.1634 -0.3146 -0.5774 + 657SOL HW1 1988 1.898 2.346 2.520 0.5403 -0.4253 0.3077 + 657SOL HW2 1989 1.774 2.429 2.544 0.9933 0.1871 0.5433 + 658SOL OW 1990 0.119 1.495 0.438 0.3962 0.6096 -0.0030 + 658SOL HW1 1991 0.045 1.440 0.415 0.6576 0.3192 -0.1462 + 658SOL HW2 1992 0.140 1.471 0.529 0.0858 0.9464 0.1558 + 659SOL OW 1993 0.037 1.226 1.729 0.0921 0.1994 -0.4115 + 659SOL HW1 1994 0.064 1.235 1.637 2.3927 1.5222 0.3913 + 659SOL HW2 1995 -0.036 1.287 1.739 1.3742 1.7968 -0.7431 + 660SOL OW 1996 1.250 0.011 0.452 0.3662 0.5511 -0.3000 + 660SOL HW1 1997 1.217 0.072 0.517 1.9531 0.5050 0.5394 + 660SOL HW2 1998 1.217 0.046 0.368 -3.6961 -0.7604 0.7466 + 661SOL OW 1999 0.130 0.668 2.131 0.1484 -0.3017 0.3646 + 661SOL HW1 2000 0.180 0.711 2.061 -0.4036 0.9509 0.7373 + 661SOL HW2 2001 0.050 0.637 2.088 -0.0346 0.1700 0.3582 + 662SOL OW 2002 2.217 1.240 0.437 0.4417 0.0331 -0.1789 + 662SOL HW1 2003 2.123 1.253 0.454 0.1829 1.0828 -2.3128 + 662SOL HW2 2004 2.219 1.172 0.369 1.3297 -2.0999 2.0167 + 663SOL OW 2005 2.462 0.187 2.475 0.3621 -0.0321 -0.3132 + 663SOL HW1 2006 2.396 0.199 2.543 -0.5957 -1.0308 -1.0687 + 663SOL HW2 2007 2.522 0.121 2.510 0.3349 0.0656 -0.0871 + 664SOL OW 2008 0.208 0.108 0.804 0.5004 -0.5901 -0.1439 + 664SOL HW1 2009 0.210 0.158 0.885 2.5492 -0.2760 -0.3914 + 664SOL HW2 2010 0.178 0.170 0.738 -2.0571 -1.0902 0.5483 + 665SOL OW 2011 0.688 0.030 2.356 -0.4951 -0.6351 -0.2178 + 665SOL HW1 2012 0.621 0.074 2.304 -1.4467 -1.1756 0.5439 + 665SOL HW2 2013 0.707 -0.051 2.309 0.9217 0.3868 -1.3791 + 666SOL OW 2014 2.012 0.228 0.932 -0.1273 0.0440 -0.8108 + 666SOL HW1 2015 2.020 0.259 1.022 2.7098 2.3391 -1.8582 + 666SOL HW2 2016 1.920 0.242 0.910 -0.8508 -0.6802 1.8011 + 667SOL OW 2017 0.254 0.602 0.206 -0.2777 0.2089 0.2710 + 667SOL HW1 2018 0.337 0.603 0.160 -0.9415 2.8158 -0.8885 + 667SOL HW2 2019 0.219 0.691 0.194 -2.7644 -0.5998 1.5280 + 668SOL OW 2020 0.810 1.466 2.381 -0.3339 0.3876 0.0731 + 668SOL HW1 2021 0.795 1.487 2.473 -1.3659 -3.2456 0.7559 + 668SOL HW2 2022 0.730 1.492 2.336 0.0979 1.9848 0.2434 + 669SOL OW 2023 0.372 0.334 1.781 0.4688 -0.3945 -0.1436 + 669SOL HW1 2024 0.338 0.315 1.869 0.4578 -0.4945 -0.1697 + 669SOL HW2 2025 0.425 0.258 1.759 0.8655 -0.1511 -0.0229 + 670SOL OW 2026 1.416 0.205 1.914 0.3356 0.0535 0.1835 + 670SOL HW1 2027 1.477 0.139 1.946 0.0844 -1.0341 -1.6094 + 670SOL HW2 2028 1.419 0.275 1.980 0.5935 -1.7368 2.0590 + 671SOL OW 2029 0.956 0.262 1.823 0.1967 -0.1738 -0.6054 + 671SOL HW1 2030 1.041 0.222 1.805 1.1302 1.3631 0.3819 + 671SOL HW2 2031 0.974 0.326 1.891 -0.9691 3.2001 -3.4870 + 672SOL OW 2032 0.253 2.681 2.526 0.9734 -0.0279 -0.0833 + 672SOL HW1 2033 0.229 2.616 2.460 3.7716 0.5124 -1.6603 + 672SOL HW2 2034 0.228 2.765 2.487 -0.8405 -0.0194 1.1237 + 673SOL OW 2035 1.395 1.312 2.611 0.1721 -0.0562 -0.4947 + 673SOL HW1 2036 1.335 1.261 2.666 1.1401 -1.6737 -0.9359 + 673SOL HW2 2037 1.344 1.389 2.586 -0.9091 -0.2258 1.1280 + 674SOL OW 2038 2.304 1.781 0.785 -0.2557 0.3237 0.5125 + 674SOL HW1 2039 2.215 1.779 0.751 0.6807 -0.1041 -1.9383 + 674SOL HW2 2040 2.321 1.874 0.802 -0.8512 0.5024 0.1237 + 675SOL OW 2041 1.346 0.819 0.296 0.3251 0.2411 0.0937 + 675SOL HW1 2042 1.266 0.767 0.288 1.6657 -1.8369 0.3368 + 675SOL HW2 2043 1.363 0.850 0.207 -0.6735 0.5729 0.0172 + 676SOL OW 2044 0.910 0.626 0.594 -0.0137 0.1018 0.0326 + 676SOL HW1 2045 0.999 0.648 0.566 0.0136 1.5802 1.2731 + 676SOL HW2 2046 0.897 0.676 0.675 -1.5177 -1.0800 0.5374 + 677SOL OW 2047 1.236 1.201 1.303 0.5596 0.7748 -0.3037 + 677SOL HW1 2048 1.199 1.158 1.380 1.0679 -1.7925 -1.4855 + 677SOL HW2 2049 1.311 1.250 1.336 1.1933 -0.9035 0.7220 + 678SOL OW 2050 1.735 1.861 2.550 0.6114 0.5605 0.6581 + 678SOL HW1 2051 1.821 1.887 2.581 0.7719 0.1932 0.5269 + 678SOL HW2 2052 1.676 1.929 2.583 0.8594 0.4717 1.3010 + 679SOL OW 2053 0.587 0.484 0.181 -0.1348 -0.5588 -0.1883 + 679SOL HW1 2054 0.609 0.483 0.275 -2.6795 1.6171 0.4442 + 679SOL HW2 2055 0.613 0.398 0.149 -0.5164 -1.8061 2.8474 + 680SOL OW 2056 2.416 2.485 0.560 -0.0379 0.4661 -0.3382 + 680SOL HW1 2057 2.342 2.426 0.542 -0.1771 1.1710 -2.0466 + 680SOL HW2 2058 2.378 2.572 0.560 0.3073 0.6114 1.4934 + 2.74243 2.74243 2.74243 diff --git a/ensemble_md/tests/data/coord_swap/D-E.itp b/ensemble_md/tests/data/coord_swap/D-E.itp new file mode 100644 index 00000000..dc41c076 --- /dev/null +++ b/ensemble_md/tests/data/coord_swap/D-E.itp @@ -0,0 +1,229 @@ + + + +[ moleculetype ] +; Name nrexcl +D2E 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB + 1 ss 1 D2E S1 1 -0.117300 32.0600 + 2 cc 1 D2E C2 2 0.405700 12.0100 cc 0.404700 12.0100 + 3 nd 1 D2E N3 3 -0.633000 14.0100 + 4 cd 1 D2E C4 4 0.331200 12.0100 + 5 cc 1 D2E C5 5 -0.251400 12.0100 + 6 c3 1 D2E C6 6 -0.092000 12.0100 c3 -0.091000 12.0100 + 7 c3 1 D2E C7 7 -0.087100 12.0100 c3 -0.073400 12.0100 + 8 c3 1 D2E C9 8 -0.087100 12.0100 + 9 h4 1 D2E H1 9 0.043100 1.0080 + 10 h4 1 D2E H2 10 0.180000 1.0080 + 11 hc 1 D2E H3 11 0.049700 1.0080 hc 0.051700 1.0080 + 12 hc 1 D2E H5 12 0.043033 1.0080 DUM_hc 0.000000 1.0080 + 13 hc 1 D2E H6 13 0.043033 1.0080 hc 0.052200 1.0080 + 14 hc 1 D2E H7 14 0.043033 1.0080 hc 0.052200 1.0080 + 15 hc 1 D2E H11 15 0.043033 1.0080 hc 0.043033 1.0080 + 16 hc 1 D2E H12 16 0.043033 1.0080 hc 0.043033 1.0080 + 17 hc 1 D2E H13 17 0.043033 1.0080 hc 0.043033 1.0080 + 18 DUM_c3 1 D2E DC8 18 0.000000 12.0100 c3 -0.094100 12.0100 + 19 DUM_hc 1 D2E HV8 19 0.000000 1.0080 hc 0.034367 1.0080 + 20 DUM_hc 1 D2E HV9 20 0.000000 1.0080 hc 0.034367 1.0080 + 21 DUM_hc 1 D2E HV10 21 0.000000 1.0080 hc 0.034367 1.0080 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 1 0.175380 193853.088000 0.175380 193853.088000 + 1 5 1 0.175380 193853.088000 0.175380 193853.088000 + 2 3 1 0.131580 351221.696000 0.131580 351221.696000 + 2 6 1 0.150020 213501.152000 0.150020 213501.152000 + 3 4 1 0.137130 289474.224000 0.137130 289474.224000 + 4 5 1 0.137300 323205.632000 0.137300 323205.632000 + 6 7 1 0.153540 191535.152000 0.153540 191535.152000 + 6 8 1 0.153540 191535.152000 0.153540 191535.152000 + 4 9 1 0.108180 307348.272000 0.108180 307348.272000 + 5 10 1 0.108090 308544.896000 0.108090 308544.896000 + 6 11 1 0.109620 288905.200000 0.109620 288905.200000 + 7 12 1 0.109620 288905.200000 0.109620 288905.200000 + 7 13 1 0.109620 288905.200000 0.109620 288905.200000 + 7 14 1 0.109620 288905.200000 0.109620 288905.200000 + 8 15 1 0.109620 288905.200000 0.109620 288905.200000 + 8 16 1 0.109620 288905.200000 0.109620 288905.200000 + 8 17 1 0.109620 288905.200000 0.109620 288905.200000 + 7 18 1 0.153540 191535.152000 0.153540 191535.152000 + 18 19 1 0.109620 288905.200000 0.109620 288905.200000 + 18 20 1 0.109620 288905.200000 0.109620 288905.200000 + 18 21 1 0.109620 288905.200000 0.109620 288905.200000 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 7 1 + 1 8 1 + 3 7 1 + 3 8 1 + 4 6 1 + 5 6 1 + 1 11 1 + 1 9 1 + 2 10 1 + 2 9 1 + 2 12 1 + 2 13 1 + 2 14 1 + 2 15 1 + 2 16 1 + 2 17 1 + 3 11 1 + 3 10 1 + 7 15 1 + 7 16 1 + 7 17 1 + 8 12 1 + 8 13 1 + 8 14 1 + 9 10 1 + 11 12 1 + 11 13 1 + 11 14 1 + 11 15 1 + 11 16 1 + 11 17 1 + 2 18 1 + 18 8 1 + 6 19 1 + 6 20 1 + 6 21 1 + 18 11 1 + 13 19 1 + 13 20 1 + 13 21 1 + 14 19 1 + 14 20 1 + 14 21 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 1 116.440050 583.584320 116.440050 583.584320 ; S1 C2 N3 + 1 2 6 1 121.350052 522.665280 121.350052 522.665280 ; S1 C2 C6 + 1 5 4 1 111.550048 557.476160 111.550048 557.476160 ; S1 C5 C4 + 2 1 5 1 90.360039 854.707520 90.360039 854.707520 ; C2 S1 C5 + 2 3 4 1 105.370045 730.944800 105.370045 730.944800 ; C2 N3 C4 + 2 6 7 1 112.960048 505.929280 112.960048 505.929280 ; C2 C6 C7 + 2 6 8 1 112.960048 505.929280 112.960048 505.929280 ; C2 C6 C9 + 3 2 6 1 123.870053 548.355040 123.870053 548.355040 ; N3 C2 C6 + 3 4 5 1 111.580048 597.893600 111.580048 597.893600 ; N3 C4 C5 + 7 6 8 1 112.630048 500.992160 112.630048 500.992160 ; C7 C6 C9 + 1 5 10 1 120.150052 352.376480 120.150052 352.376480 ; S1 C5 H2 + 2 6 11 1 110.360047 368.526720 110.360047 368.526720 ; C2 C6 H3 + 3 4 9 1 121.200052 403.337600 121.200052 403.337600 ; N3 C4 H1 + 4 5 10 1 129.110055 367.773600 129.110055 367.773600 ; C4 C5 H2 + 5 4 9 1 127.640055 369.865600 127.640055 369.865600 ; C5 C4 H1 + 6 7 12 1 109.680047 362.083360 109.680047 362.083360 ; C6 C7 H5 + 6 7 13 1 109.680047 362.083360 109.680047 362.083360 ; C6 C7 H6 + 6 7 14 1 109.680047 362.083360 109.680047 362.083360 ; C6 C7 H7 + 6 8 15 1 109.680047 362.083360 109.680047 362.083360 ; C6 C9 H11 + 6 8 16 1 109.680047 362.083360 109.680047 362.083360 ; C6 C9 H12 + 6 8 17 1 109.680047 362.083360 109.680047 362.083360 ; C6 C9 H13 + 7 6 11 1 109.680047 362.083360 109.680047 362.083360 ; C7 C6 H3 + 8 6 11 1 109.680047 362.083360 109.680047 362.083360 ; C9 C6 H3 + 12 7 13 1 107.730046 299.574400 107.730046 299.574400 ; H5 C7 H6 + 12 7 14 1 107.730046 299.574400 107.730046 299.574400 ; H5 C7 H7 + 13 7 14 1 107.730046 299.574400 107.730046 299.574400 ; H6 C7 H7 + 15 8 16 1 107.730046 299.574400 107.730046 299.574400 ; H11 C9 H12 + 15 8 17 1 107.730046 299.574400 107.730046 299.574400 ; H11 C9 H13 + 16 8 17 1 107.730046 299.574400 107.730046 299.574400 ; H12 C9 H13 + 6 7 18 1 112.630048 500.992160 112.630048 500.992160 ; C6 C7 DC8 + 7 18 19 1 109.680047 362.083360 109.680047 362.083360 ; C7 DC8 HV8 + 7 18 20 1 109.680047 362.083360 109.680047 362.083360 ; C7 DC8 HV9 + 7 18 21 1 109.680047 362.083360 109.680047 362.083360 ; C7 DC8 HV10 + 18 7 13 1 109.680047 362.083360 109.680047 362.083360 ; DC8 C7 H6 + 18 7 14 1 109.680047 362.083360 109.680047 362.083360 ; DC8 C7 H7 + 19 18 20 1 107.730046 299.574400 107.730046 299.574400 ; HV8 DC8 HV9 + 19 18 21 1 107.730046 299.574400 107.730046 299.574400 ; HV8 DC8 HV10 + 20 18 21 1 107.730046 299.574400 107.730046 299.574400 ; HV9 DC8 HV10 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 2 3 4 1 180.0000771 19.874 2 180.0000771 0 2 ; S1 C2 N3 C4 (AAAA->AAAA) + 1 2 6 7 1 0 0 3 0 0 3 ; S1 C2 C6 C7 (AAAA->AAAA) + 1 2 6 8 1 0 0 3 0 0 3 ; S1 C2 C6 C9 (AAAA->AAAA) + 1 5 4 3 1 180.0000771 16.736 2 180.0000771 0 2 ; S1 C5 C4 N3 (AAAA->AAAA) + 2 1 5 4 1 180.0000771 4.6024 2 180.0000771 0 2 ; C2 S1 C5 C4 (AAAA->AAAA) + 2 3 4 5 1 180.0000771 19.874 2 180.0000771 0 2 ; C2 N3 C4 C5 (AAAA->AAAA) + 5 1 2 3 1 180.0000771 4.6024 2 180.0000771 0 2 ; C5 S1 C2 N3 (AAAA->AAAA) + 3 2 6 7 1 0 0 3 0 0 3 ; N3 C2 C6 C7 (AAAA->AAAA) + 3 2 6 8 1 0 0 3 0 0 3 ; N3 C2 C6 C9 (AAAA->AAAA) + 4 3 2 6 1 180.0000771 19.874 2 180.0000771 0 2 ; C4 N3 C2 C6 (AAAA->AAAA) + 5 1 2 6 1 180.0000771 4.6024 2 180.0000771 0 2 ; C5 S1 C2 C6 (AAAA->AAAA) + 1 2 3 6 4 180.0000771 4.6024 2 180.0000771 0 2 ; S1 C2 N3 C6 (AAAA->AAAA) + 1 2 6 11 1 0 0 3 0 0 3 ; S1 C2 C6 H3 (AAAA->AAAA) + 1 5 4 9 1 180.0000771 16.736 2 180.0000771 0 2 ; S1 C5 C4 H1 (AAAA->AAAA) + 2 1 5 10 1 180.0000771 4.6024 2 180.0000771 0 2 ; C2 S1 C5 H2 (AAAA->AAAA) + 2 3 4 9 1 180.0000771 19.874 2 180.0000771 0 2 ; C2 N3 C4 H1 (AAAA->AAAA) + 2 6 7 12 1 0 0.6508444 3 0 0 3 ; C2 C6 C7 H5 (AAAA->AAAD) + 2 6 7 13 1 0 0.6508444 3 0 0 3 ; C2 C6 C7 H6 (AAAA->AAAA) + 2 6 7 14 1 0 0.6508444 3 0 0 3 ; C2 C6 C7 H7 (AAAA->AAAA) + 2 6 8 15 1 0 0.6508444 3 0 0 3 ; C2 C6 C9 H11 (AAAA->AAAA) + 2 6 8 16 1 0 0.6508444 3 0 0 3 ; C2 C6 C9 H12 (AAAA->AAAA) + 2 6 8 17 1 0 0.6508444 3 0 0 3 ; C2 C6 C9 H13 (AAAA->AAAA) + 3 2 6 11 1 0 0 3 0 0 3 ; N3 C2 C6 H3 (AAAA->AAAA) + 3 4 5 10 1 180.0000771 16.736 2 180.0000771 0 2 ; N3 C4 C5 H2 (AAAA->AAAA) + 7 6 8 15 1 0 0.54392 3 0 0 3 ; C7 C6 C9 H11 (AAAA->AAAA) + 7 6 8 16 1 0 0.54392 3 0 0 3 ; C7 C6 C9 H12 (AAAA->AAAA) + 7 6 8 17 1 0 0.54392 3 0 0 3 ; C7 C6 C9 H13 (AAAA->AAAA) + 8 6 7 12 1 0 0.54392 3 0 0 3 ; C9 C6 C7 H5 (AAAA->AAAD) + 8 6 7 13 1 0 0.54392 3 0 0 3 ; C9 C6 C7 H6 (AAAA->AAAA) + 8 6 7 14 1 0 0.54392 3 0 0 3 ; C9 C6 C7 H7 (AAAA->AAAA) + 9 4 5 10 1 180.0000771 16.736 2 180.0000771 0 2 ; H1 C4 C5 H2 (AAAA->AAAA) + 11 6 7 12 1 0 0.50208 3 0 0 3 ; H3 C6 C7 H5 (AAAA->AAAD) + 11 6 7 13 1 0 0.50208 3 0 0 3 ; H3 C6 C7 H6 (AAAA->AAAA) + 11 6 7 14 1 0 0.50208 3 0 0 3 ; H3 C6 C7 H7 (AAAA->AAAA) + 11 6 8 15 1 0 0.50208 3 0 0 3 ; H3 C6 C9 H11 (AAAA->AAAA) + 11 6 8 16 1 0 0.50208 3 0 0 3 ; H3 C6 C9 H12 (AAAA->AAAA) + 11 6 8 17 1 0 0.50208 3 0 0 3 ; H3 C6 C9 H13 (AAAA->AAAA) + 1 2 3 4 1 180.0000771 0 2 180.0000771 19.874 2 ; S1 C2 N3 C4 (AAAA->AAAA) + 1 2 6 7 1 0 0 3 0 0 3 ; S1 C2 C6 C7 (AAAA->AAAA) + 1 2 6 8 1 0 0 3 0 0 3 ; S1 C2 C6 C9 (AAAA->AAAA) + 1 5 4 3 1 180.0000771 0 2 180.0000771 16.736 2 ; S1 C5 C4 N3 (AAAA->AAAA) + 2 1 5 4 1 180.0000771 0 2 180.0000771 4.6024 2 ; C2 S1 C5 C4 (AAAA->AAAA) + 2 3 4 5 1 180.0000771 0 2 180.0000771 19.874 2 ; C2 N3 C4 C5 (AAAA->AAAA) + 2 6 7 18 1 0 0 3 0 0.6508444 3 ; C2 C6 C7 DC8 (AAAD->AAAA) + 5 1 2 3 1 180.0000771 0 2 180.0000771 4.6024 2 ; C5 S1 C2 N3 (AAAA->AAAA) + 3 2 6 7 1 0 0 3 0 0 3 ; N3 C2 C6 C7 (AAAA->AAAA) + 3 2 6 8 1 0 0 3 0 0 3 ; N3 C2 C6 C9 (AAAA->AAAA) + 4 3 2 6 1 180.0000771 0 2 180.0000771 19.874 2 ; C4 N3 C2 C6 (AAAA->AAAA) + 5 1 2 6 1 180.0000771 0 2 180.0000771 4.6024 2 ; C5 S1 C2 C6 (AAAA->AAAA) + 18 7 6 8 1 0 0 3 0 2.17568 3 ; DC8 C7 C6 C9 (DAAA->AAAA) + 1 2 3 6 4 180.0000771 0 2 180.0000771 4.6024 2 ; S1 C2 N3 C6 (AAAA->AAAA) + 1 2 6 11 1 0 0 3 0 0 3 ; S1 C2 C6 H3 (AAAA->AAAA) + 1 5 4 9 1 180.0000771 0 2 180.0000771 16.736 2 ; S1 C5 C4 H1 (AAAA->AAAA) + 2 1 5 10 1 180.0000771 0 2 180.0000771 4.6024 2 ; C2 S1 C5 H2 (AAAA->AAAA) + 2 3 4 9 1 180.0000771 0 2 180.0000771 19.874 2 ; C2 N3 C4 H1 (AAAA->AAAA) + 2 6 7 13 1 0 0 3 0 0.6508444 3 ; C2 C6 C7 H6 (AAAA->AAAA) + 2 6 7 14 1 0 0 3 0 0.6508444 3 ; C2 C6 C7 H7 (AAAA->AAAA) + 2 6 8 15 1 0 0 3 0 0.6508444 3 ; C2 C6 C9 H11 (AAAA->AAAA) + 2 6 8 16 1 0 0 3 0 0.6508444 3 ; C2 C6 C9 H12 (AAAA->AAAA) + 2 6 8 17 1 0 0 3 0 0.6508444 3 ; C2 C6 C9 H13 (AAAA->AAAA) + 3 2 6 11 1 0 0 3 0 0 3 ; N3 C2 C6 H3 (AAAA->AAAA) + 3 4 5 10 1 180.0000771 0 2 180.0000771 16.736 2 ; N3 C4 C5 H2 (AAAA->AAAA) + 6 7 18 19 1 0 0 3 0 0.54392 3 ; C6 C7 DC8 HV8 (AADD->AAAA) + 6 7 18 20 1 0 0 3 0 0.54392 3 ; C6 C7 DC8 HV9 (AADD->AAAA) + 6 7 18 21 1 0 0 3 0 0.54392 3 ; C6 C7 DC8 HV10 (AADD->AAAA) + 7 6 8 15 1 0 0 3 0 0.54392 3 ; C7 C6 C9 H11 (AAAA->AAAA) + 7 6 8 16 1 0 0 3 0 0.54392 3 ; C7 C6 C9 H12 (AAAA->AAAA) + 7 6 8 17 1 0 0 3 0 0.54392 3 ; C7 C6 C9 H13 (AAAA->AAAA) + 18 7 6 11 1 0 0 3 0 0.54392 3 ; DC8 C7 C6 H3 (DAAA->AAAA) + 8 6 7 13 1 0 0 3 0 0.54392 3 ; C9 C6 C7 H6 (AAAA->AAAA) + 8 6 7 14 1 0 0 3 0 0.54392 3 ; C9 C6 C7 H7 (AAAA->AAAA) + 9 4 5 10 1 180.0000771 0 2 180.0000771 16.736 2 ; H1 C4 C5 H2 (AAAA->AAAA) + 11 6 7 13 1 0 0 3 0 0.50208 3 ; H3 C6 C7 H6 (AAAA->AAAA) + 11 6 7 14 1 0 0 3 0 0.50208 3 ; H3 C6 C7 H7 (AAAA->AAAA) + 11 6 8 15 1 0 0 3 0 0.50208 3 ; H3 C6 C9 H11 (AAAA->AAAA) + 11 6 8 16 1 0 0 3 0 0.50208 3 ; H3 C6 C9 H12 (AAAA->AAAA) + 11 6 8 17 1 0 0 3 0 0.50208 3 ; H3 C6 C9 H13 (AAAA->AAAA) + 13 7 18 19 1 0 0 3 0 0.50208 3 ; H6 C7 DC8 HV8 (AADD->AAAA) + 13 7 18 20 1 0 0 3 0 0.50208 3 ; H6 C7 DC8 HV9 (AADD->AAAA) + 13 7 18 21 1 0 0 3 0 0.50208 3 ; H6 C7 DC8 HV10 (AADD->AAAA) + 14 7 18 19 1 0 0 3 0 0.50208 3 ; H7 C7 DC8 HV8 (AADD->AAAA) + 14 7 18 20 1 0 0 3 0 0.50208 3 ; H7 C7 DC8 HV9 (AADD->AAAA) + 14 7 18 21 1 0 0 3 0 0.50208 3 ; H7 C7 DC8 HV10 (AADD->AAAA) + + diff --git a/ensemble_md/tests/data/coord_swap/D-E.top b/ensemble_md/tests/data/coord_swap/D-E.top new file mode 100644 index 00000000..80bdff14 --- /dev/null +++ b/ensemble_md/tests/data/coord_swap/D-E.top @@ -0,0 +1,32 @@ +[ defaults ] +; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ +1 2 yes 0.5 0.83333333 + +[ atomtypes ] +; name at.num mass charge ptype sigma epsilon +ss 16 32.060000 0.00000000 A 0.35324134 1.1815616 +cc 6 12.010000 0.00000000 A 0.33152123 0.4133792 +nd 7 14.010000 0.00000000 A 0.33841679 0.3937144 +cd 6 12.010000 0.00000000 A 0.33152123 0.4133792 +c3 6 12.010000 0.00000000 A 0.33977095 0.4510352 +h4 1 1.008000 0.00000000 A 0.25363887 0.0673624 +hc 1 1.008000 0.00000000 A 0.2600177 0.0870272 +DUM_hc 1 0.000000 0.000000 A 0.000000 0.000000 +DUM_c3 6 0.000000 0.000000 A 0.000000 0.000000 +Na 11 22.99 0.0000 A 2.43928e-01 3.65846e-02 +Cl 17 35.45 0.0000 A 4.47766e-01 1.48913e-01 +OW 8 16.00 0.0000 A 3.15061e-01 6.36386e-01 +HW 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 + +#include "D-E.itp" + +#include "water_and_ions.itp" + +[ system ] +; Name +Generic title in water + +[ molecules ] +; Compound #mols +D2E 1 +SOL 679 diff --git a/ensemble_md/tests/data/coord_swap/E-F.gro b/ensemble_md/tests/data/coord_swap/E-F.gro new file mode 100644 index 00000000..3f2cd882 --- /dev/null +++ b/ensemble_md/tests/data/coord_swap/E-F.gro @@ -0,0 +1,2065 @@ +Generic title in water + 2062 + 1E2F S1 1 1.952 1.797 1.011 -0.0830 0.2466 0.2945 + 1E2F C2 2 2.086 1.903 0.973 -0.6149 -0.9035 -0.3208 + 1E2F N3 3 2.098 1.937 0.846 -0.6339 -0.1459 -0.3594 + 1E2F C4 4 1.994 1.884 0.776 0.0706 0.4255 -0.6396 + 1E2F C5 5 1.893 1.822 0.848 0.7358 0.2670 0.6656 + 1E2F C6 6 2.164 1.964 1.092 -0.1281 0.0489 -0.5463 + 1E2F C7 7 2.198 2.120 1.071 0.4240 0.1092 0.4091 + 1E2F C8 8 2.079 2.211 1.061 -0.2247 -0.3262 0.2310 + 1E2F C9 9 2.285 1.888 1.132 -0.3697 0.5676 0.8556 + 1E2F H1 10 1.991 1.903 0.670 1.5157 1.6500 -0.4567 + 1E2F H2 11 1.803 1.775 0.812 1.9627 -1.3853 -0.2590 + 1E2F H3 12 2.088 1.958 1.171 2.5532 -2.7543 1.8395 + 1E2F H6 13 2.251 2.129 0.975 -1.2029 -0.7839 -0.5667 + 1E2F H7 14 2.268 2.156 1.148 -0.0099 2.3664 -0.2612 + 1E2F H8 15 2.104 2.291 0.989 -3.4495 -1.9141 -2.6726 + 1E2F H9 16 2.060 2.264 1.155 1.5763 -2.1528 1.6019 + 1E2F H10 17 1.988 2.155 1.036 -1.0987 1.7188 -1.2041 + 1E2F H11 18 2.361 1.897 1.053 -0.4416 -0.4131 0.6793 + 1E2F H12 19 2.264 1.782 1.150 -0.5678 0.8391 2.1753 + 1E2F H13 20 2.323 1.913 1.231 -2.4723 0.6469 1.6446 + 1E2F DC10 21 2.273 2.141 0.939 -1.1945 0.3946 -0.3470 + 1E2F HV4 22 2.251 1.905 1.122 0.2250 0.9627 0.2351 + 1E2F HV14 23 2.356 2.068 0.944 -1.7086 0.0820 4.1037 + 1E2F HV15 24 2.321 2.236 0.916 -2.3764 0.8326 -0.9547 + 1E2F HV16 25 2.223 2.100 0.851 -0.3318 0.4626 -0.8747 + 2SOL OW 26 0.598 1.481 2.715 -0.1987 0.0572 -0.5238 + 2SOL HW1 27 0.583 1.420 2.643 1.2050 0.9606 -1.5639 + 2SOL HW2 28 0.573 1.431 2.793 -0.9585 -1.1781 -1.5536 + 3SOL OW 29 0.066 1.146 0.603 -0.0175 -0.1987 0.2260 + 3SOL HW1 30 0.105 1.118 0.520 0.3384 -2.0501 1.0020 + 3SOL HW2 31 -0.004 1.082 0.619 -0.2993 0.3441 1.1781 + 4SOL OW 32 0.797 2.719 1.234 0.9363 0.3331 0.3389 + 4SOL HW1 33 0.712 2.758 1.213 0.8348 0.1336 0.3808 + 4SOL HW2 34 0.792 2.699 1.327 0.7495 -0.3817 0.1718 + 5SOL OW 35 1.033 2.007 0.040 -0.0522 -0.8901 0.3952 + 5SOL HW1 36 1.039 2.084 0.095 1.4910 0.9027 -2.2674 + 5SOL HW2 37 0.940 1.984 0.038 -0.5057 0.9701 1.0774 + 6SOL OW 38 0.970 1.370 0.143 -0.0748 0.1856 0.0417 + 6SOL HW1 39 0.947 1.463 0.140 2.7052 0.8322 -0.6327 + 6SOL HW2 40 0.917 1.335 0.215 0.0175 2.5787 1.2754 + 7SOL OW 41 0.399 0.824 1.205 -0.6078 -0.4655 -0.9464 + 7SOL HW1 42 0.397 0.729 1.192 2.2860 -0.6907 0.1152 + 7SOL HW2 43 0.345 0.839 1.283 0.5621 -1.4550 0.0588 + 8SOL OW 44 0.618 1.825 2.273 0.3813 0.1183 -0.2058 + 8SOL HW1 45 0.639 1.849 2.183 0.3642 -0.7343 -0.4428 + 8SOL HW2 46 0.539 1.875 2.293 -0.9883 -1.5372 -1.4919 + 9SOL OW 47 2.579 1.892 0.902 0.1169 -0.1196 -0.5277 + 9SOL HW1 48 2.502 1.926 0.948 1.4163 0.8264 0.9618 + 9SOL HW2 49 2.566 1.918 0.811 -2.6862 -2.4014 -0.7408 + 10SOL OW 50 1.641 1.905 1.550 -0.5693 0.0783 0.3188 + 10SOL HW1 51 1.681 1.903 1.463 1.3879 -1.3120 1.2460 + 10SOL HW2 52 1.603 1.992 1.557 1.5963 1.1281 -0.8967 + 11SOL OW 53 0.342 2.019 2.017 0.7326 0.7808 -0.1826 + 11SOL HW1 54 0.262 2.070 2.028 0.8990 1.1273 -0.6014 + 11SOL HW2 55 0.409 2.070 2.062 0.5201 -0.0032 1.0347 + 12SOL OW 56 1.225 1.696 0.705 -0.4140 0.0323 -0.5150 + 12SOL HW1 57 1.174 1.776 0.701 -0.8231 -0.3007 -1.9308 + 12SOL HW2 58 1.207 1.651 0.622 1.2689 -0.6286 -0.5284 + 13SOL OW 59 0.458 0.827 2.024 -0.0815 0.2185 0.0224 + 13SOL HW1 60 0.503 0.764 2.079 -0.6757 1.2056 1.6265 + 13SOL HW2 61 0.510 0.830 1.943 -0.0358 -2.2646 -0.0214 + 14SOL OW 62 0.810 1.862 1.145 0.0598 -0.0022 -0.2090 + 14SOL HW1 63 0.784 1.868 1.237 0.9019 1.0565 -0.0333 + 14SOL HW2 64 0.767 1.937 1.103 -0.1619 -0.3683 -0.6414 + 15SOL OW 65 1.887 2.617 2.124 0.2034 -0.1614 0.3965 + 15SOL HW1 66 1.938 2.540 2.099 -0.5494 -0.3087 -0.7106 + 15SOL HW2 67 1.870 2.606 2.218 2.7192 0.1961 0.8736 + 16SOL OW 68 0.657 2.195 2.744 -0.7489 0.4828 0.3548 + 16SOL HW1 69 0.664 2.170 2.836 -0.6884 1.7073 0.6937 + 16SOL HW2 70 0.725 2.144 2.700 0.8379 1.6721 1.3887 + 17SOL OW 71 2.152 2.709 0.489 0.4722 0.1073 0.3339 + 17SOL HW1 72 2.102 2.722 0.409 1.3294 -1.1404 -0.4020 + 17SOL HW2 73 2.181 2.618 0.485 -0.3064 -0.2240 2.5347 + 18SOL OW 74 1.771 2.224 2.196 -0.3461 -0.0837 0.5315 + 18SOL HW1 75 1.694 2.221 2.253 -0.8166 0.1292 -0.0936 + 18SOL HW2 76 1.736 2.238 2.108 0.2520 -2.4293 -0.0855 + 19SOL OW 77 0.286 0.731 2.372 0.0262 -0.5120 0.6151 + 19SOL HW1 78 0.193 0.744 2.385 -0.3100 -1.5752 -0.6789 + 19SOL HW2 79 0.315 0.808 2.322 -0.7262 -1.6266 -1.5380 + 20SOL OW 80 2.548 2.350 2.741 -0.0904 -0.4939 -0.2426 + 20SOL HW1 81 2.490 2.358 2.817 0.9037 -0.3777 0.5048 + 20SOL HW2 82 2.569 2.440 2.716 1.8320 -0.5751 1.0689 + 21SOL OW 83 0.340 1.265 0.545 0.8021 -0.1370 0.0007 + 21SOL HW1 84 0.324 1.205 0.618 2.1817 0.2574 0.6260 + 21SOL HW2 85 0.283 1.339 0.561 -1.2579 -1.4941 -1.0165 + 22SOL OW 86 0.321 1.585 2.422 -0.1778 0.2486 0.0304 + 22SOL HW1 87 0.332 1.674 2.387 0.9409 0.3445 0.6251 + 22SOL HW2 88 0.402 1.568 2.470 0.1376 -1.6052 -1.1911 + 23SOL OW 89 2.007 1.970 0.248 0.2451 0.0164 0.2963 + 23SOL HW1 90 2.018 1.890 0.299 -1.4046 -0.2306 0.2551 + 23SOL HW2 91 1.964 1.942 0.167 1.4175 0.6463 -0.5595 + 24SOL OW 92 0.271 1.115 0.889 -0.6478 0.0556 0.5729 + 24SOL HW1 93 0.336 1.152 0.949 2.2429 -0.6583 -2.1204 + 24SOL HW2 94 0.218 1.190 0.863 0.2810 0.9748 1.2720 + 25SOL OW 95 1.357 0.773 2.018 -0.4948 0.2968 0.1355 + 25SOL HW1 96 1.271 0.745 1.987 -0.6724 -0.3736 1.2282 + 25SOL HW2 97 1.374 0.717 2.094 0.2324 1.4650 0.8288 + 26SOL OW 98 2.292 2.563 0.913 -0.2459 -0.3903 0.0999 + 26SOL HW1 99 2.334 2.520 0.988 1.1605 -1.3384 -1.2404 + 26SOL HW2 100 2.336 2.648 0.906 0.5060 -0.8299 -0.4632 + 27SOL OW 101 2.011 2.472 0.440 -0.2498 0.0431 0.2874 + 27SOL HW1 102 1.978 2.457 0.528 -2.8946 -0.3327 -0.7813 + 27SOL HW2 103 2.056 2.391 0.417 -2.5205 -1.1179 -0.0511 + 28SOL OW 104 1.744 0.037 2.004 -0.5008 -0.0649 0.1589 + 28SOL HW1 105 1.671 -0.016 1.972 -1.8026 0.9478 1.4438 + 28SOL HW2 106 1.797 -0.023 2.056 -0.2746 -0.8685 -1.0067 + 29SOL OW 107 1.584 1.435 1.410 -0.4818 -0.5049 0.2973 + 29SOL HW1 108 1.633 1.466 1.486 0.3644 -2.3533 0.5026 + 29SOL HW2 109 1.636 1.465 1.335 -1.0771 0.9243 0.4644 + 30SOL OW 110 2.509 1.598 1.237 0.0209 -0.2417 -0.1018 + 30SOL HW1 111 2.599 1.625 1.221 0.1331 -1.0219 -0.7647 + 30SOL HW2 112 2.474 1.577 1.151 -1.1063 1.0343 0.0552 + 31SOL OW 113 2.003 0.844 0.610 0.1291 -0.0224 -0.0572 + 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2.070 -0.8026 0.0601 -0.1975 + 43SOL HW1 150 2.411 0.226 2.135 -0.8220 -0.2580 -0.3461 + 43SOL HW2 151 2.537 0.180 2.066 0.8906 1.4305 1.6752 + 44SOL OW 152 1.165 1.983 2.562 -0.2108 0.2725 -0.4652 + 44SOL HW1 153 1.140 1.986 2.655 0.0446 1.1236 -0.4238 + 44SOL HW2 154 1.258 1.959 2.563 -0.5144 -0.9027 -0.5446 + 45SOL OW 155 0.118 0.704 1.017 -0.5010 -0.1489 0.4148 + 45SOL HW1 156 0.206 0.668 1.014 -0.9644 -1.0933 -1.6845 + 45SOL HW2 157 0.118 0.763 1.093 1.6142 -0.9542 1.0224 + 46SOL OW 158 1.159 2.003 1.540 0.1699 -0.1246 -0.1584 + 46SOL HW1 159 1.123 2.082 1.500 0.3589 -0.9138 -1.9043 + 46SOL HW2 160 1.207 1.960 1.469 1.5379 -0.9099 1.2354 + 47SOL OW 161 2.212 2.282 1.874 -0.1020 -0.8115 0.5114 + 47SOL HW1 162 2.302 2.282 1.908 0.0909 -2.8040 -0.0286 + 47SOL HW2 163 2.219 2.245 1.787 -0.8646 2.7252 -1.0582 + 48SOL OW 164 2.208 0.145 0.875 -0.2814 -0.4057 -0.2992 + 48SOL HW1 165 2.160 0.150 0.958 -0.2322 -1.6848 -0.1912 + 48SOL HW2 166 2.277 0.211 0.884 -1.4466 0.7712 -0.0807 + 49SOL 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1.8226 + 649SOL HW2 1969 0.105 2.040 0.779 -2.3702 0.4591 0.8334 + 650SOL OW 1970 0.013 1.362 0.214 0.0932 -0.0754 -0.0324 + 650SOL HW1 1971 0.082 1.418 0.251 0.4333 -0.0818 -0.6495 + 650SOL HW2 1972 -0.059 1.368 0.276 0.1128 1.0918 -0.1208 + 651SOL OW 1973 2.725 0.060 2.308 0.9320 -0.1670 0.2072 + 651SOL HW1 1974 2.660 0.015 2.253 2.4721 0.7250 -2.3539 + 651SOL HW2 1975 2.708 0.153 2.294 1.6138 0.0653 0.9158 + 652SOL OW 1976 1.389 1.443 2.523 -0.5028 -0.0825 0.2650 + 652SOL HW1 1977 1.370 1.352 2.498 -0.4610 -0.3225 1.1109 + 652SOL HW2 1978 1.482 1.453 2.504 -0.1299 -0.7315 1.7696 + 653SOL OW 1979 2.519 0.826 1.036 0.4667 0.0100 0.1121 + 653SOL HW1 1980 2.515 0.850 1.129 0.7815 -1.4304 0.4904 + 653SOL HW2 1981 2.602 0.863 1.006 -0.8045 2.6416 -0.2028 + 654SOL OW 1982 0.307 0.342 1.685 0.2669 -0.7919 0.6374 + 654SOL HW1 1983 0.383 0.400 1.683 -0.4845 0.2264 1.4535 + 654SOL HW2 1984 0.341 0.259 1.718 1.2749 -0.6968 -0.1888 + 655SOL OW 1985 0.327 1.425 1.766 -0.4186 0.5984 -0.0733 + 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0.559 1.897 -0.1256 0.1432 0.5787 + 667SOL OW 2021 0.866 0.927 0.187 -0.8330 -0.3887 0.2560 + 667SOL HW1 2022 0.807 0.974 0.244 0.2661 0.7072 0.4807 + 667SOL HW2 2023 0.875 0.983 0.110 -0.7856 -0.9582 -0.1526 + 668SOL OW 2024 2.186 0.158 1.492 -0.4723 0.2082 -0.1040 + 668SOL HW1 2025 2.104 0.149 1.445 0.7066 -2.1853 -1.7033 + 668SOL HW2 2026 2.185 0.247 1.527 -3.6044 0.2521 -0.3624 + 669SOL OW 2027 0.707 1.897 2.526 0.2920 -0.5340 0.6892 + 669SOL HW1 2028 0.778 1.956 2.499 0.0137 -0.2274 0.6211 + 669SOL HW2 2029 0.678 1.856 2.444 -1.4229 1.3680 0.3332 + 670SOL OW 2030 2.009 0.970 0.321 -0.1410 -0.3020 -0.2139 + 670SOL HW1 2031 2.078 0.949 0.258 -0.6278 -1.4851 -0.3568 + 670SOL HW2 2032 2.027 0.914 0.396 0.3708 1.0293 0.6576 + 671SOL OW 2033 2.451 0.170 2.550 -0.2021 -0.5020 -0.3479 + 671SOL HW1 2034 2.511 0.208 2.614 -1.5650 1.3485 -0.1536 + 671SOL HW2 2035 2.479 0.207 2.466 0.4165 -1.4738 -0.5654 + 672SOL OW 2036 1.399 2.483 0.154 0.3191 0.1514 0.2040 + 672SOL HW1 2037 1.387 2.404 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14.0100 nd -0.636000 14.0100 + 4 cd 1 E2F C4 4 0.331200 12.0100 cd 0.332200 12.0100 + 5 cc 1 E2F C5 5 -0.251400 12.0100 cc -0.252400 12.0100 + 6 c3 1 E2F C6 6 -0.091000 12.0100 c3 -0.108700 12.0100 + 7 c3 1 E2F C7 7 -0.073400 12.0100 c3 -0.063700 12.0100 + 8 c3 1 E2F C8 8 -0.094100 12.0100 c3 -0.092600 12.0100 + 9 c3 1 E2F C9 9 -0.087100 12.0100 DUM_c3 0.000000 12.0100 + 10 h4 1 E2F H1 10 0.043100 1.0080 + 11 h4 1 E2F H2 11 0.180000 1.0080 + 12 hc 1 E2F H3 12 0.051700 1.0080 hc 0.058700 1.0080 + 13 hc 1 E2F H6 13 0.052200 1.0080 DUM_hc 0.000000 1.0080 + 14 hc 1 E2F H7 14 0.052200 1.0080 hc 0.071700 1.0080 + 15 hc 1 E2F H8 15 0.034367 1.0080 hc 0.035200 1.0080 + 16 hc 1 E2F H9 16 0.034367 1.0080 hc 0.035200 1.0080 + 17 hc 1 E2F H10 17 0.034367 1.0080 hc 0.035200 1.0080 + 18 hc 1 E2F H11 18 0.043033 1.0080 DUM_hc 0.000000 1.0080 + 19 hc 1 E2F H12 19 0.043033 1.0080 DUM_hc 0.000000 1.0080 + 20 hc 1 E2F H13 20 0.043033 1.0080 DUM_hc 0.000000 1.0080 + 21 DUM_c3 1 E2F DC10 21 0.000000 12.0100 c3 -0.092600 12.0100 + 22 DUM_hc 1 E2F HV4 22 0.000000 1.0080 hc 0.058700 1.0080 + 23 DUM_hc 1 E2F HV14 23 0.000000 1.0080 hc 0.035200 1.0080 + 24 DUM_hc 1 E2F HV15 24 0.000000 1.0080 hc 0.035200 1.0080 + 25 DUM_hc 1 E2F HV16 25 0.000000 1.0080 hc 0.035200 1.0080 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 1 0.175380 193853.088000 0.175380 193853.088000 + 1 5 1 0.175380 193853.088000 0.175380 193853.088000 + 2 3 1 0.131580 351221.696000 0.131580 351221.696000 + 2 6 1 0.150020 213501.152000 0.150020 213501.152000 + 3 4 1 0.137130 289474.224000 0.137130 289474.224000 + 4 5 1 0.137300 323205.632000 0.137300 323205.632000 + 6 7 1 0.153540 191535.152000 0.153540 191535.152000 + 6 9 1 0.153540 191535.152000 0.153540 191535.152000 + 7 8 1 0.153540 191535.152000 0.153540 191535.152000 + 4 10 1 0.108180 307348.272000 0.108180 307348.272000 + 5 11 1 0.108090 308544.896000 0.108090 308544.896000 + 6 12 1 0.109620 288905.200000 0.109620 288905.200000 + 7 13 1 0.109620 288905.200000 0.109620 288905.200000 + 7 14 1 0.109620 288905.200000 0.109620 288905.200000 + 8 15 1 0.109620 288905.200000 0.109620 288905.200000 + 8 16 1 0.109620 288905.200000 0.109620 288905.200000 + 8 17 1 0.109620 288905.200000 0.109620 288905.200000 + 9 18 1 0.109620 288905.200000 0.109620 288905.200000 + 9 19 1 0.109620 288905.200000 0.109620 288905.200000 + 9 20 1 0.109620 288905.200000 0.109620 288905.200000 + 7 21 1 0.153540 191535.152000 0.153540 191535.152000 + 6 22 1 0.109620 288905.200000 0.109620 288905.200000 + 21 23 1 0.109620 288905.200000 0.109620 288905.200000 + 21 24 1 0.109620 288905.200000 0.109620 288905.200000 + 21 25 1 0.109620 288905.200000 0.109620 288905.200000 + +[ pairs ] +; ai aj funct c0 c1 c2 c3 + 1 7 1 + 1 9 1 + 2 8 1 + 3 7 1 + 3 9 1 + 4 6 1 + 5 6 1 + 8 9 1 + 1 12 1 + 1 10 1 + 2 11 1 + 2 10 1 + 2 13 1 + 2 14 1 + 2 18 1 + 2 19 1 + 2 20 1 + 3 12 1 + 3 11 1 + 6 15 1 + 6 16 1 + 6 17 1 + 7 18 1 + 7 19 1 + 7 20 1 + 8 12 1 + 9 13 1 + 9 14 1 + 10 11 1 + 12 13 1 + 12 14 1 + 12 18 1 + 12 19 1 + 12 20 1 + 13 15 1 + 13 16 1 + 13 17 1 + 14 15 1 + 14 16 1 + 14 17 1 + 2 21 1 + 1 22 1 + 3 22 1 + 6 23 1 + 6 24 1 + 6 25 1 + 8 22 1 + 8 23 1 + 8 24 1 + 8 25 1 + 21 12 1 + 21 22 1 + 21 15 1 + 21 16 1 + 21 17 1 + 22 14 1 + 14 23 1 + 14 24 1 + 14 25 1 + +[ angles ] +; ai aj ak funct c0 c1 c2 c3 + 1 2 3 1 116.440050 583.584320 116.440050 583.584320 ; S1 C2 N3 + 1 2 6 1 121.350052 522.665280 121.350052 522.665280 ; S1 C2 C6 + 1 5 4 1 111.550048 557.476160 111.550048 557.476160 ; S1 C5 C4 + 2 1 5 1 90.360039 854.707520 90.360039 854.707520 ; C2 S1 C5 + 2 3 4 1 105.370045 730.944800 105.370045 730.944800 ; C2 N3 C4 + 2 6 7 1 112.960048 505.929280 112.960048 505.929280 ; C2 C6 C7 + 2 6 9 1 112.960048 505.929280 112.960048 505.929280 ; C2 C6 C9 + 3 2 6 1 123.870053 548.355040 123.870053 548.355040 ; N3 C2 C6 + 3 4 5 1 111.580048 597.893600 111.580048 597.893600 ; N3 C4 C5 + 6 7 8 1 112.630048 500.992160 112.630048 500.992160 ; C6 C7 C8 + 7 6 9 1 112.630048 500.992160 112.630048 500.992160 ; C7 C6 C9 + 1 5 11 1 120.150052 352.376480 120.150052 352.376480 ; S1 C5 H2 + 2 6 12 1 110.360047 368.526720 110.360047 368.526720 ; C2 C6 H3 + 3 4 10 1 121.200052 403.337600 121.200052 403.337600 ; N3 C4 H1 + 4 5 11 1 129.110055 367.773600 129.110055 367.773600 ; C4 C5 H2 + 5 4 10 1 127.640055 369.865600 127.640055 369.865600 ; C5 C4 H1 + 6 7 13 1 109.680047 362.083360 109.680047 362.083360 ; C6 C7 H6 + 6 7 14 1 109.680047 362.083360 109.680047 362.083360 ; C6 C7 H7 + 6 9 18 1 109.680047 362.083360 109.680047 362.083360 ; C6 C9 H11 + 6 9 19 1 109.680047 362.083360 109.680047 362.083360 ; C6 C9 H12 + 6 9 20 1 109.680047 362.083360 109.680047 362.083360 ; C6 C9 H13 + 7 6 12 1 109.680047 362.083360 109.680047 362.083360 ; C7 C6 H3 + 7 8 15 1 109.680047 362.083360 109.680047 362.083360 ; C7 C8 H8 + 7 8 16 1 109.680047 362.083360 109.680047 362.083360 ; C7 C8 H9 + 7 8 17 1 109.680047 362.083360 109.680047 362.083360 ; C7 C8 H10 + 8 7 13 1 109.680047 362.083360 109.680047 362.083360 ; C8 C7 H6 + 8 7 14 1 109.680047 362.083360 109.680047 362.083360 ; C8 C7 H7 + 9 6 12 1 109.680047 362.083360 109.680047 362.083360 ; C9 C6 H3 + 13 7 14 1 107.730046 299.574400 107.730046 299.574400 ; H6 C7 H7 + 15 8 16 1 107.730046 299.574400 107.730046 299.574400 ; H8 C8 H9 + 15 8 17 1 107.730046 299.574400 107.730046 299.574400 ; H8 C8 H10 + 16 8 17 1 107.730046 299.574400 107.730046 299.574400 ; H9 C8 H10 + 18 9 19 1 107.730046 299.574400 107.730046 299.574400 ; H11 C9 H12 + 18 9 20 1 107.730046 299.574400 107.730046 299.574400 ; H11 C9 H13 + 19 9 20 1 107.730046 299.574400 107.730046 299.574400 ; H12 C9 H13 + 6 7 21 1 112.630048 500.992160 112.630048 500.992160 ; C6 C7 DC10 + 8 7 21 1 112.630048 500.992160 112.630048 500.992160 ; C8 C7 DC10 + 2 6 22 1 110.360047 368.526720 110.360047 368.526720 ; C2 C6 HV4 + 7 6 22 1 109.680047 362.083360 109.680047 362.083360 ; C7 C6 HV4 + 7 21 23 1 109.680047 362.083360 109.680047 362.083360 ; C7 DC10 HV14 + 7 21 24 1 109.680047 362.083360 109.680047 362.083360 ; C7 DC10 HV15 + 7 21 25 1 109.680047 362.083360 109.680047 362.083360 ; C7 DC10 HV16 + 21 7 14 1 109.680047 362.083360 109.680047 362.083360 ; DC10 C7 H7 + 12 6 22 1 107.730046 299.574400 107.730046 299.574400 ; H3 C6 HV4 + 23 21 24 1 107.730046 299.574400 107.730046 299.574400 ; HV14 DC10 HV15 + 23 21 25 1 107.730046 299.574400 107.730046 299.574400 ; HV14 DC10 HV16 + 24 21 25 1 107.730046 299.574400 107.730046 299.574400 ; HV15 DC10 HV16 + +[ dihedrals ] +; ai aj ak al funct c0 c1 c2 c3 c4 c5 + 1 2 3 4 1 180.0000771 19.874 2 180.0000771 0 2 ; S1 C2 N3 C4 (AAAA->AAAA) + 1 2 6 7 1 0 0 3 0 0 3 ; S1 C2 C6 C7 (AAAA->AAAA) + 1 2 6 9 1 0 0 3 0 0 3 ; S1 C2 C6 C9 (AAAA->AAAD) + 1 2 6 9 1 0 0 3 0 0 3 ; S1 C2 C6 C9 (AAAA->AAAD) + 1 5 4 3 1 180.0000771 16.736 2 180.0000771 0 2 ; S1 C5 C4 N3 (AAAA->AAAA) + 2 1 5 4 1 180.0000771 4.6024 2 180.0000771 0 2 ; C2 S1 C5 C4 (AAAA->AAAA) + 2 3 4 5 1 180.0000771 19.874 2 180.0000771 0 2 ; C2 N3 C4 C5 (AAAA->AAAA) + 2 6 7 8 1 0 0.6508444 3 0 0 3 ; C2 C6 C7 C8 (AAAA->AAAA) + 5 1 2 3 1 180.0000771 4.6024 2 180.0000771 0 2 ; C5 S1 C2 N3 (AAAA->AAAA) + 3 2 6 7 1 0 0 3 0 0 3 ; N3 C2 C6 C7 (AAAA->AAAA) + 3 2 6 9 1 0 0 3 0 0 3 ; N3 C2 C6 C9 (AAAA->AAAD) + 3 2 6 9 1 0 0 3 0 0 3 ; N3 C2 C6 C9 (AAAA->AAAD) + 4 3 2 6 1 180.0000771 19.874 2 180.0000771 0 2 ; C4 N3 C2 C6 (AAAA->AAAA) + 5 1 2 6 1 180.0000771 4.6024 2 180.0000771 0 2 ; C5 S1 C2 C6 (AAAA->AAAA) + 8 7 6 9 1 0 2.17568 3 0 0 3 ; C8 C7 C6 C9 (AAAA->AAAD) + 1 2 3 6 4 180.0000771 4.6024 2 180.0000771 0 2 ; S1 C2 N3 C6 (AAAA->AAAA) + 1 2 6 12 1 0 0 3 0 0 3 ; S1 C2 C6 H3 (AAAA->AAAA) + 1 5 4 10 1 180.0000771 16.736 2 180.0000771 0 2 ; S1 C5 C4 H1 (AAAA->AAAA) + 2 1 5 11 1 180.0000771 4.6024 2 180.0000771 0 2 ; C2 S1 C5 H2 (AAAA->AAAA) + 2 3 4 10 1 180.0000771 19.874 2 180.0000771 0 2 ; C2 N3 C4 H1 (AAAA->AAAA) + 2 6 7 13 1 0 0.6508444 3 0 0 3 ; C2 C6 C7 H6 (AAAA->AAAD) + 2 6 7 13 1 0 0 3 0 0.6508444 3 ; C2 C6 C7 H6 (AAAA->AAAD) + 2 6 7 14 1 0 0.6508444 3 0 0 3 ; C2 C6 C7 H7 (AAAA->AAAA) + 2 6 9 18 1 0 0.6508444 3 0 0 3 ; C2 C6 C9 H11 (AAAA->AADD) + 2 6 9 19 1 0 0.6508444 3 0 0 3 ; C2 C6 C9 H12 (AAAA->AADD) + 2 6 9 20 1 0 0.6508444 3 0 0 3 ; C2 C6 C9 H13 (AAAA->AADD) + 3 2 6 12 1 0 0 3 0 0 3 ; N3 C2 C6 H3 (AAAA->AAAA) + 3 4 5 11 1 180.0000771 16.736 2 180.0000771 0 2 ; N3 C4 C5 H2 (AAAA->AAAA) + 6 7 8 15 1 0 0.54392 3 0 0 3 ; C6 C7 C8 H8 (AAAA->AAAA) + 6 7 8 16 1 0 0.54392 3 0 0 3 ; C6 C7 C8 H9 (AAAA->AAAA) + 6 7 8 17 1 0 0.54392 3 0 0 3 ; C6 C7 C8 H10 (AAAA->AAAA) + 7 6 9 18 1 0 0.54392 3 0 0 3 ; C7 C6 C9 H11 (AAAA->AADD) + 7 6 9 19 1 0 0.54392 3 0 0 3 ; C7 C6 C9 H12 (AAAA->AADD) + 7 6 9 20 1 0 0.54392 3 0 0 3 ; C7 C6 C9 H13 (AAAA->AADD) + 8 7 6 12 1 0 0.54392 3 0 0 3 ; C8 C7 C6 H3 (AAAA->AAAA) + 9 6 7 13 1 0 0.54392 3 0 0 3 ; C9 C6 C7 H6 (AAAA->DAAD) + 9 6 7 14 1 0 0.54392 3 0 0 3 ; C9 C6 C7 H7 (AAAA->DAAA) + 10 4 5 11 1 180.0000771 16.736 2 180.0000771 0 2 ; H1 C4 C5 H2 (AAAA->AAAA) + 12 6 7 13 1 0 0.50208 3 0 0 3 ; H3 C6 C7 H6 (AAAA->AAAD) + 12 6 7 14 1 0 0.50208 3 0 0 3 ; H3 C6 C7 H7 (AAAA->AAAA) + 12 6 9 18 1 0 0.50208 3 0 0 3 ; H3 C6 C9 H11 (AAAA->AADD) + 12 6 9 19 1 0 0.50208 3 0 0 3 ; H3 C6 C9 H12 (AAAA->AADD) + 12 6 9 20 1 0 0.50208 3 0 0 3 ; H3 C6 C9 H13 (AAAA->AADD) + 13 7 8 15 1 0 0.50208 3 0 0 3 ; H6 C7 C8 H8 (AAAA->DAAA) + 13 7 8 16 1 0 0.50208 3 0 0 3 ; H6 C7 C8 H9 (AAAA->DAAA) + 13 7 8 17 1 0 0.50208 3 0 0 3 ; H6 C7 C8 H10 (AAAA->DAAA) + 14 7 8 15 1 0 0.50208 3 0 0 3 ; H7 C7 C8 H8 (AAAA->AAAA) + 14 7 8 16 1 0 0.50208 3 0 0 3 ; H7 C7 C8 H9 (AAAA->AAAA) + 14 7 8 17 1 0 0.50208 3 0 0 3 ; H7 C7 C8 H10 (AAAA->AAAA) + 1 2 3 4 1 180.0000771 0 2 180.0000771 19.874 2 ; S1 C2 N3 C4 (AAAA->AAAA) + 1 2 6 7 1 0 0 3 0 0 3 ; S1 C2 C6 C7 (AAAA->AAAA) + 1 5 4 3 1 180.0000771 0 2 180.0000771 16.736 2 ; S1 C5 C4 N3 (AAAA->AAAA) + 2 1 5 4 1 180.0000771 0 2 180.0000771 4.6024 2 ; C2 S1 C5 C4 (AAAA->AAAA) + 2 3 4 5 1 180.0000771 0 2 180.0000771 19.874 2 ; C2 N3 C4 C5 (AAAA->AAAA) + 2 6 7 8 1 0 0 3 0 0.6508444 3 ; C2 C6 C7 C8 (AAAA->AAAA) + 2 6 7 21 1 0 0 3 0 0.6508444 3 ; C2 C6 C7 DC10 (AAAD->AAAA) + 2 6 7 21 1 0 0.6508444 3 0 0 3 ; C2 C6 C7 DC10 (AAAD->AAAA) + 5 1 2 3 1 180.0000771 0 2 180.0000771 4.6024 2 ; C5 S1 C2 N3 (AAAA->AAAA) + 3 2 6 7 1 0 0 3 0 0 3 ; N3 C2 C6 C7 (AAAA->AAAA) + 4 3 2 6 1 180.0000771 0 2 180.0000771 19.874 2 ; C4 N3 C2 C6 (AAAA->AAAA) + 5 1 2 6 1 180.0000771 0 2 180.0000771 4.6024 2 ; C5 S1 C2 C6 (AAAA->AAAA) + 1 2 3 6 4 180.0000771 0 2 180.0000771 4.6024 2 ; S1 C2 N3 C6 (AAAA->AAAA) + 1 2 6 12 1 0 0 3 0 0 3 ; S1 C2 C6 H3 (AAAA->AAAA) + 1 2 6 22 1 0 0 3 0 0 3 ; S1 C2 C6 HV4 (AAAD->AAAA) + 1 2 6 22 1 0 0 3 0 0 3 ; S1 C2 C6 HV4 (AAAD->AAAA) + 1 5 4 10 1 180.0000771 0 2 180.0000771 16.736 2 ; S1 C5 C4 H1 (AAAA->AAAA) + 2 1 5 11 1 180.0000771 0 2 180.0000771 4.6024 2 ; C2 S1 C5 H2 (AAAA->AAAA) + 2 3 4 10 1 180.0000771 0 2 180.0000771 19.874 2 ; C2 N3 C4 H1 (AAAA->AAAA) + 2 6 7 14 1 0 0 3 0 0.6508444 3 ; C2 C6 C7 H7 (AAAA->AAAA) + 3 2 6 12 1 0 0 3 0 0 3 ; N3 C2 C6 H3 (AAAA->AAAA) + 3 2 6 22 1 0 0 3 0 0 3 ; N3 C2 C6 HV4 (AAAD->AAAA) + 3 2 6 22 1 0 0 3 0 0 3 ; N3 C2 C6 HV4 (AAAD->AAAA) + 3 4 5 11 1 180.0000771 0 2 180.0000771 16.736 2 ; N3 C4 C5 H2 (AAAA->AAAA) + 6 7 8 15 1 0 0 3 0 0.54392 3 ; C6 C7 C8 H8 (AAAA->AAAA) + 6 7 8 16 1 0 0 3 0 0.54392 3 ; C6 C7 C8 H9 (AAAA->AAAA) + 6 7 8 17 1 0 0 3 0 0.54392 3 ; C6 C7 C8 H10 (AAAA->AAAA) + 6 7 21 23 1 0 0 3 0 0.54392 3 ; C6 C7 DC10 HV14 (AADD->AAAA) + 6 7 21 23 1 0 0.54392 3 0 0 3 ; C6 C7 DC10 HV14 (AADD->AAAA) + 6 7 21 24 1 0 0 3 0 0.54392 3 ; C6 C7 DC10 HV15 (AADD->AAAA) + 6 7 21 24 1 0 0.54392 3 0 0 3 ; C6 C7 DC10 HV15 (AADD->AAAA) + 6 7 21 25 1 0 0 3 0 0.54392 3 ; C6 C7 DC10 HV16 (AADD->AAAA) + 6 7 21 25 1 0 0.54392 3 0 0 3 ; C6 C7 DC10 HV16 (AADD->AAAA) + 8 7 6 12 1 0 0 3 0 0.54392 3 ; C8 C7 C6 H3 (AAAA->AAAA) + 8 7 6 22 1 0 0 3 0 0.54392 3 ; C8 C7 C6 HV4 (AAAD->AAAA) + 8 7 6 22 1 0 0.54392 3 0 0 3 ; C8 C7 C6 HV4 (AAAD->AAAA) + 8 7 21 23 1 0 0 3 0 0.54392 3 ; C8 C7 DC10 HV14 (AADD->AAAA) + 8 7 21 23 1 0 0.54392 3 0 0 3 ; C8 C7 DC10 HV14 (AADD->AAAA) + 8 7 21 24 1 0 0 3 0 0.54392 3 ; C8 C7 DC10 HV15 (AADD->AAAA) + 8 7 21 24 1 0 0.54392 3 0 0 3 ; C8 C7 DC10 HV15 (AADD->AAAA) + 8 7 21 25 1 0 0 3 0 0.54392 3 ; C8 C7 DC10 HV16 (AADD->AAAA) + 8 7 21 25 1 0 0.54392 3 0 0 3 ; C8 C7 DC10 HV16 (AADD->AAAA) + 21 7 6 12 1 0 0 3 0 0.54392 3 ; DC10 C7 C6 H3 (DAAA->AAAA) + 21 7 6 12 1 0 0.54392 3 0 0 3 ; DC10 C7 C6 H3 (DAAA->AAAA) + 21 7 6 22 1 0 0 3 0 0.54392 3 ; DC10 C7 C6 HV4 (DAAD->AAAA) + 21 7 6 22 1 0 0.54392 3 0 0 3 ; DC10 C7 C6 HV4 (DAAD->AAAA) + 21 7 8 15 1 0 0 3 0 0.54392 3 ; DC10 C7 C8 H8 (DAAA->AAAA) + 21 7 8 15 1 0 0.54392 3 0 0 3 ; DC10 C7 C8 H8 (DAAA->AAAA) + 21 7 8 16 1 0 0 3 0 0.54392 3 ; DC10 C7 C8 H9 (DAAA->AAAA) + 21 7 8 16 1 0 0.54392 3 0 0 3 ; DC10 C7 C8 H9 (DAAA->AAAA) + 21 7 8 17 1 0 0 3 0 0.54392 3 ; DC10 C7 C8 H10 (DAAA->AAAA) + 21 7 8 17 1 0 0.54392 3 0 0 3 ; DC10 C7 C8 H10 (DAAA->AAAA) + 10 4 5 11 1 180.0000771 0 2 180.0000771 16.736 2 ; H1 C4 C5 H2 (AAAA->AAAA) + 12 6 7 14 1 0 0 3 0 0.50208 3 ; H3 C6 C7 H7 (AAAA->AAAA) + 22 6 7 14 1 0 0 3 0 0.50208 3 ; HV4 C6 C7 H7 (DAAA->AAAA) + 22 6 7 14 1 0 0.50208 3 0 0 3 ; HV4 C6 C7 H7 (DAAA->AAAA) + 14 7 8 15 1 0 0 3 0 0.50208 3 ; H7 C7 C8 H8 (AAAA->AAAA) + 14 7 8 16 1 0 0 3 0 0.50208 3 ; H7 C7 C8 H9 (AAAA->AAAA) + 14 7 8 17 1 0 0 3 0 0.50208 3 ; H7 C7 C8 H10 (AAAA->AAAA) + 14 7 21 23 1 0 0 3 0 0.50208 3 ; H7 C7 DC10 HV14 (AADD->AAAA) + 14 7 21 23 1 0 0.50208 3 0 0 3 ; H7 C7 DC10 HV14 (AADD->AAAA) + 14 7 21 24 1 0 0 3 0 0.50208 3 ; H7 C7 DC10 HV15 (AADD->AAAA) + 14 7 21 24 1 0 0.50208 3 0 0 3 ; H7 C7 DC10 HV15 (AADD->AAAA) + 14 7 21 25 1 0 0 3 0 0.50208 3 ; H7 C7 DC10 HV16 (AADD->AAAA) + 14 7 21 25 1 0 0.50208 3 0 0 3 ; H7 C7 DC10 HV16 (AADD->AAAA) + + diff --git a/ensemble_md/tests/data/coord_swap/E-F.top b/ensemble_md/tests/data/coord_swap/E-F.top new file mode 100644 index 00000000..0659a83b --- /dev/null +++ b/ensemble_md/tests/data/coord_swap/E-F.top @@ -0,0 +1,32 @@ +[ defaults ] +; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ +1 2 yes 0.5 0.83333333 + +[ atomtypes ] +; name at.num mass charge ptype sigma epsilon +ss 16 32.060000 0.00000000 A 0.35324134 1.1815616 +cc 6 12.010000 0.00000000 A 0.33152123 0.4133792 +nd 7 14.010000 0.00000000 A 0.33841679 0.3937144 +cd 6 12.010000 0.00000000 A 0.33152123 0.4133792 +c3 6 12.010000 0.00000000 A 0.33977095 0.4510352 +h4 1 1.008000 0.00000000 A 0.25363887 0.0673624 +hc 1 1.008000 0.00000000 A 0.2600177 0.0870272 +DUM_hc 1 0.000000 0.000000 A 0.000000 0.000000 +DUM_c3 6 0.000000 0.000000 A 0.000000 0.000000 +Na 11 22.99 0.0000 A 2.43928e-01 3.65846e-02 +Cl 17 35.45 0.0000 A 4.47766e-01 1.48913e-01 +OW 8 16.00 0.0000 A 3.15061e-01 6.36386e-01 +HW 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 + +#include "E-F.itp" + +#include "water_and_ions.itp" + +[ system ] +; Name +Generic title in water + +[ molecules ] +; Compound #mols +E2F 1 +SOL 679 diff --git a/ensemble_md/tests/data/coord_swap/params.yaml b/ensemble_md/tests/data/coord_swap/params.yaml new file mode 100644 index 00000000..0c7820ce --- /dev/null +++ b/ensemble_md/tests/data/coord_swap/params.yaml @@ -0,0 +1,27 @@ +n_sim: 5 # Number of replica simulations +n_iter: 1000 # Number of iterations +s: 9 # Shift in λ ranges [e.g. s = 2 if λ_2 = [2, 3, 4] & λ_3 = [4, 5, 6]] +nst_sim: 10000 # Number of simulation steps for each homogeneous replica +proposal: 'exhaustive' +mdp: 'expanded.mdp' +add_swappables: [[6, 9], [6, 10], [6, 11], [7, 9], [7, 10], [7, 11], [8, 9], [8, 10], [8, 11], [15, 18], [15, 19], [15, 20], [16, 18], [16, 19], [16, 20], [17, 18], [17, 19], [17, 20], [24, 27], [24, 28], [24, 29], [25, 27], [25, 28], [25, 29], [26, 27], [26, 28], [26, 29], [33, 36], [33, 37], [33, 38], [34, 36], [34, 37], [34, 38], [35, 36], [35, 37], [35, 38], [42, 45], [42, 46], [42, 47], [43, 45], [43, 46], [43, 47], [44, 45], [44, 46], [44, 47]] +n_ckpt: 25 +N_cutoff: -1 +w_combine: False # The method for combining weights. Choices include "None" [unspecified], exp_avg, ... +runtime_args: {'-ntomp': '5', '-ntmpi': '1'} +grompp_args: {'-maxwarn': '2'} +gro: ['A-B.gro', 'B-C.gro', 'C-D.gro', 'D-E.gro', 'E-F.gro'] +top: ['A-B.top', 'B-C.top', 'C-D.top', 'D-E.top', 'E-F.top'] +gmx_executable: 'gmx' +verbose: True +modify_coords: 'default' +resname_list: ['A2B', 'B2C', 'C2D', 'D2E', 'E2F'] +swap_rep_pattern: [[[0,1],[1,0]], [[1,1],[2,0]], [[2,1],[3,0]], [[3,1],[4,0]]] + +msm: False +free_energy: True +df_spacing: 1 +df_method: "MBAR" +err_method: "propagate" +n_bootstrap: 50 +seed : null diff --git a/ensemble_md/tests/test_coordinate_swap.py b/ensemble_md/tests/test_coordinate_swap.py index aa6d6771..5f0e4ecc 100644 --- a/ensemble_md/tests/test_coordinate_swap.py +++ b/ensemble_md/tests/test_coordinate_swap.py @@ -53,3 +53,10 @@ def test_compute_angle(): assert np.isclose(coordinate_swap.compute_angle(coords_1), np.pi / 4) assert np.isclose(coordinate_swap.compute_angle(coords_2), np.pi / 4) assert np.isclose(coordinate_swap.compute_angle(coords_3), np.pi / 2) + + +def test_get_dimenstion(): + test_file1 = open('ensemble_md/tests/data/coord_swap/input_A.gro', 'r') + test_file2 = open('ensemble_md/tests/data/coord_swap/input_B.gro', 'r') + assert coordinate_swap.get_dimensions(test_file1) == [] + assert coordinate_swap.get_dimensions(test_file2) == [] diff --git a/ensemble_md/utils/coordinate_swap.py b/ensemble_md/utils/coordinate_swap.py index c90fe958..6d868286 100644 --- a/ensemble_md/utils/coordinate_swap.py +++ b/ensemble_md/utils/coordinate_swap.py @@ -72,21 +72,23 @@ def find_common(molA_file, molB_file, nameA, nameB): split_line = line.split(' ') while ("" in split_line): split_line.remove("") - if len(line[1]) > 5: - split_line = sep_merge(split_line) - if nameA in split_line[0]: - nameA_list.append(split_line[1]) - lineA_list.append(l) + if len(split_line) > 2: + if len(split_line[1]) > 5: + split_line = sep_merge(split_line) + if nameA in split_line[0]: + nameA_list.append(split_line[1]) + lineA_list.append(l) for l, line in enumerate(molB_file): # noqa: E741 split_line = line.split(' ') while ("" in split_line): split_line.remove("") - if len(line[1]) > 5: - split_line = sep_merge(split_line) - if nameB in split_line[0]: - nameB_list.append(split_line[1]) - lineB_list.append(l) + if len(split_line) > 2: + if len(split_line[1]) > 5: + split_line = sep_merge(split_line) + if nameB in split_line[0]: + nameB_list.append(split_line[1]) + lineB_list.append(l) # Determine the atom names present in both molecules common_atoms_all = list(set(nameA_list) & set(nameB_list)) @@ -223,7 +225,7 @@ def fix_break(mol, resname, box_dimensions, atom_connect_all): iter += 1 # Fix this break - mol, fixed, shift_atom = perform_shift_1D(mol, box_dimensions, broken_pairs, atom_pairs, shift_atom) + mol, fixed, shift_atom = perform_shift_1D(mol, box_dimensions, broken_pairs, shift_atom) if fixed: broken_pairs = check_break(mol, atom_pairs) continue @@ -1089,6 +1091,10 @@ def write_new_file(df_atom_swap, swap, r_swap, line_start, orig_file, new_file, # Iterate atom number to keep track of file progress atom_num_B += 1 + #Account for the fact that the max atom number is 99999 + if atom_num_B == 100000: + atom_num_B = 0 + # Process input lines line, prev_line = process_line(orig_file, i)