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Searched refs:dvdl_constr (Results 1 – 14 of 14) sorted by relevance

/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdrun/
H A Dminimize.cpp384 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()
H A Dmd.cpp182 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()
/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2019.6.diff/src/gromacs/mdrun/
H A Dminimize.cpp371 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()
H A Dmd.cpp195 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()
H A Dmd.cpp.preplumed184 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;
H A Dminimize.cpp.preplumed365 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;
/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2021.diff/src/gromacs/mdrun/
H A Dminimize.cpp391 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()
H A Dmd.cpp193 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()
H A Dminimize.cpp.preplumed383 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;
H A Dmd.cpp.preplumed182 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;
/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2020.6.diff/src/gromacs/mdrun/
H A Dminimize.cpp382 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()
H A Dmd.cpp191 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()
H A Dminimize.cpp.preplumed374 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;
H A Dmd.cpp.preplumed180 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;