/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdrun/ |
H A D | minimize.cpp | 384 real dvdl_constr; in init_em() local 460 dvdl_constr = 0; in init_em() 463 ems->s.lambda[efptFEP], &dvdl_constr, gmx::ArrayRefWithPadding<RVec>(), in init_em() 591 real dvdl_constr; in do_em_step() local 688 dvdl_constr = 0; in do_em_step() 691 ArrayRef<RVec>(), s2->box, s2->lambda[efptBONDED], &dvdl_constr, in do_em_step() 812 real dvdl_constr; in run() local 894 dvdl_constr = 0; in run() 897 f.unpaddedArrayRef(), ems->s.box, ems->s.lambda[efptBONDED], &dvdl_constr, in run() 900 enerd->term[F_DVDL_CONSTR] += dvdl_constr; in run()
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H A D | md.cpp | 182 real dvdl_constr; in do_md() local 1207 dvdl_constr = 0; in do_md() 1316 … upd.xp()->arrayRefWithPadding(), &dvdl_constr, bCalcVir, shake_vir); in do_md() 1329 &dvdl_constr, bCalcVir && !fr->useMts, shake_vir); in do_md() 1331 upd.update_sd_second_half(*ir, step, &dvdl_constr, mdatoms, state, cr, nrnb, wcycle, in do_md() 1381 enerd->term[F_DVDL_CONSTR] += 2 * dvdl_constr; in do_md() 1385 enerd->term[F_DVDL_CONSTR] += dvdl_constr; in do_md()
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2019.6.diff/src/gromacs/mdrun/ |
H A D | minimize.cpp | 371 real dvdl_constr; in init_em() local 467 dvdl_constr = 0; in init_em() 474 ems->s.lambda[efptFEP], &dvdl_constr, in init_em() 647 real dvdl_constr; in do_em_step() local 744 dvdl_constr = 0; in do_em_step() 750 s2->lambda[efptBONDED], &dvdl_constr, in do_em_step() 877 real dvdl_constr, prescorr, enercorr, dvdlcorr; in run() local 994 dvdl_constr = 0; in run() 1000 ems->s.lambda[efptBONDED], &dvdl_constr, in run() 1002 enerd->term[F_DVDL_CONSTR] += dvdl_constr; in run()
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H A D | md.cpp | 195 real dvdl_constr; in do_md() local 1310 dvdl_constr = 0; in do_md() 1359 constrain_coordinates(step, &dvdl_constr, state, in do_md() 1363 update_sd_second_half(step, &dvdl_constr, ir, mdatoms, state, in do_md() 1418 enerd->term[F_DVDL_CONSTR] += 2*dvdl_constr; in do_md() 1422 enerd->term[F_DVDL_CONSTR] += dvdl_constr; in do_md()
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H A D | md.cpp.preplumed | 184 real dvdl_constr; 1112 dvdl_constr = 0; 1161 constrain_coordinates(step, &dvdl_constr, state, 1165 update_sd_second_half(step, &dvdl_constr, ir, mdatoms, state, 1220 enerd->term[F_DVDL_CONSTR] += 2*dvdl_constr; 1224 enerd->term[F_DVDL_CONSTR] += dvdl_constr;
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H A D | minimize.cpp.preplumed | 365 real dvdl_constr; 461 dvdl_constr = 0; 468 ems->s.lambda[efptFEP], &dvdl_constr, 602 real dvdl_constr; 699 dvdl_constr = 0; 705 s2->lambda[efptBONDED], &dvdl_constr, 832 real dvdl_constr, prescorr, enercorr, dvdlcorr; 919 dvdl_constr = 0; 925 ems->s.lambda[efptBONDED], &dvdl_constr, 927 enerd->term[F_DVDL_CONSTR] += dvdl_constr;
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2021.diff/src/gromacs/mdrun/ |
H A D | minimize.cpp | 391 real dvdl_constr; in init_em() local 467 dvdl_constr = 0; in init_em() 470 ems->s.lambda[efptFEP], &dvdl_constr, gmx::ArrayRefWithPadding<RVec>(), in init_em() 637 real dvdl_constr; in do_em_step() local 734 dvdl_constr = 0; in do_em_step() 737 ArrayRef<RVec>(), s2->box, s2->lambda[efptBONDED], &dvdl_constr, in do_em_step() 858 real dvdl_constr; in run() local 971 dvdl_constr = 0; in run() 974 f.unpaddedArrayRef(), ems->s.box, ems->s.lambda[efptBONDED], &dvdl_constr, in run() 977 enerd->term[F_DVDL_CONSTR] += dvdl_constr; in run()
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H A D | md.cpp | 193 real dvdl_constr; in do_md() local 1409 dvdl_constr = 0; in do_md() 1518 … upd.xp()->arrayRefWithPadding(), &dvdl_constr, bCalcVir, shake_vir); in do_md() 1531 &dvdl_constr, bCalcVir && !fr->useMts, shake_vir); in do_md() 1533 upd.update_sd_second_half(*ir, step, &dvdl_constr, mdatoms, state, cr, nrnb, wcycle, in do_md() 1583 enerd->term[F_DVDL_CONSTR] += 2 * dvdl_constr; in do_md() 1587 enerd->term[F_DVDL_CONSTR] += dvdl_constr; in do_md()
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H A D | minimize.cpp.preplumed | 383 real dvdl_constr; 459 dvdl_constr = 0; 462 ems->s.lambda[efptFEP], &dvdl_constr, gmx::ArrayRefWithPadding<RVec>(), 590 real dvdl_constr; 687 dvdl_constr = 0; 690 ArrayRef<RVec>(), s2->box, s2->lambda[efptBONDED], &dvdl_constr, 811 real dvdl_constr; 893 dvdl_constr = 0; 896 f.unpaddedArrayRef(), ems->s.box, ems->s.lambda[efptBONDED], &dvdl_constr, 899 enerd->term[F_DVDL_CONSTR] += dvdl_constr;
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H A D | md.cpp.preplumed | 182 real dvdl_constr; 1207 dvdl_constr = 0; 1316 … upd.xp()->arrayRefWithPadding(), &dvdl_constr, bCalcVir, shake_vir); 1329 &dvdl_constr, bCalcVir && !fr->useMts, shake_vir); 1331 upd.update_sd_second_half(*ir, step, &dvdl_constr, mdatoms, state, cr, nrnb, wcycle, 1381 enerd->term[F_DVDL_CONSTR] += 2 * dvdl_constr; 1385 enerd->term[F_DVDL_CONSTR] += dvdl_constr;
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2020.6.diff/src/gromacs/mdrun/ |
H A D | minimize.cpp | 382 real dvdl_constr; in init_em() local 464 dvdl_constr = 0; in init_em() 466 nullptr, ems->s.box, ems->s.lambda[efptFEP], &dvdl_constr, nullptr, in init_em() 631 real dvdl_constr; in do_em_step() local 728 dvdl_constr = 0; in do_em_step() 730 nullptr, s2->box, s2->lambda[efptBONDED], &dvdl_constr, nullptr, in do_em_step() 855 real dvdl_constr; in run() local 967 dvdl_constr = 0; in run() 970 ems->s.box, ems->s.lambda[efptBONDED], &dvdl_constr, nullptr, &shake_vir, in run() 972 enerd->term[F_DVDL_CONSTR] += dvdl_constr; in run()
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H A D | md.cpp | 191 real dvdl_constr; in do_md() local 1410 dvdl_constr = 0; in do_md() 1503 constrain_coordinates(step, &dvdl_constr, state, shake_vir, &upd, constr, bCalcVir, in do_md() 1506 update_sd_second_half(step, &dvdl_constr, ir, mdatoms, state, cr, nrnb, wcycle, &upd, in do_md() 1556 enerd->term[F_DVDL_CONSTR] += 2 * dvdl_constr; in do_md() 1560 enerd->term[F_DVDL_CONSTR] += dvdl_constr; in do_md()
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H A D | minimize.cpp.preplumed | 374 real dvdl_constr; 456 dvdl_constr = 0; 458 nullptr, ems->s.box, ems->s.lambda[efptFEP], &dvdl_constr, nullptr, 584 real dvdl_constr; 681 dvdl_constr = 0; 683 nullptr, s2->box, s2->lambda[efptBONDED], &dvdl_constr, nullptr, 808 real dvdl_constr; 889 dvdl_constr = 0; 892 ems->s.box, ems->s.lambda[efptBONDED], &dvdl_constr, nullptr, &shake_vir, 894 enerd->term[F_DVDL_CONSTR] += dvdl_constr;
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H A D | md.cpp.preplumed | 180 real dvdl_constr; 1208 dvdl_constr = 0; 1301 constrain_coordinates(step, &dvdl_constr, state, shake_vir, &upd, constr, bCalcVir, 1304 update_sd_second_half(step, &dvdl_constr, ir, mdatoms, state, cr, nrnb, wcycle, &upd, 1354 enerd->term[F_DVDL_CONSTR] += 2 * dvdl_constr; 1358 enerd->term[F_DVDL_CONSTR] += dvdl_constr;
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