Searched refs:bIntermolecularInteractions (Results 1 – 9 of 9) sorted by relevance
173 bool bIntermolecularInteractions = false; member247 gmx_bool bIntermolecularInteractions; /* Inter.mol. int. ? */ member
287 …if (iloop->mblock == gmx::ssize(iloop->mtop->molblock) && iloop->mtop->bIntermolecularInteractions) in gmx_mtop_ilistloop_next()322 if (mtop->bIntermolecularInteractions) in gmx_mtop_ftype_count()352 if (mtop.bIntermolecularInteractions) in gmx_mtop_interaction_count()743 if (mtop.bIntermolecularInteractions) in copyIListsFromMtop()995 top->bIntermolecularInteractions = mtop.bIntermolecularInteractions; in gen_t_topology()1045 mtop->bIntermolecularInteractions = FALSE; in convertAtomsToMtop()
403 gmx::boolToString(mtop->bIntermolecularInteractions)); in pr_mtop()404 if (mtop->bIntermolecularInteractions) in pr_mtop()435 gmx::boolToString(top->bIntermolecularInteractions)); in pr_top()685 cmp_bool(fp, "bIntermolecularInteractions", -1, mtop1.bIntermolecularInteractions, in compareMtop()686 mtop2.bIntermolecularInteractions); in compareMtop()
153 bool bIntermolecularInteractions = false; member657 rt.bInterAtomicInteractions = mtop->bIntermolecularInteractions; in make_reverse_top()689 rt.bIntermolecularInteractions = mtop->bIntermolecularInteractions; in make_reverse_top()690 if (rt.bIntermolecularInteractions) in make_reverse_top()1300 if (rt->bIntermolecularInteractions) in make_bondeds_zone()1675 if (mtop.bIntermolecularInteractions) in makeBondedLinks()1714 for (mol = 0; mol < (mtop.bIntermolecularInteractions ? molb.nmol : 1); mol++) in makeBondedLinks()1738 if (mtop.bIntermolecularInteractions) in makeBondedLinks()2047 if (mtop->bIntermolecularInteractions) in dd_bonded_cg_distance()
2076 (!systemInfo.moleculesAreAlwaysWhole || mtop.bIntermolecularInteractions); in getSystemInfo()
577 mtop->bIntermolecularInteractions = FALSE; in convertInteractionsOfType()621 mtop->bIntermolecularInteractions = TRUE; in convertInteractionsOfType()626 if (!mtop->bIntermolecularInteractions) in convertInteractionsOfType()
174 mtop_.bIntermolecularInteractions = false; in ConstraintsTestData()
240 mtop_.bIntermolecularInteractions = false; in EnergyOutputTest()
2579 serializer->doBool(&mtop->bIntermolecularInteractions); in do_mtop()2580 if (mtop->bIntermolecularInteractions) in do_mtop()2591 mtop->bIntermolecularInteractions = FALSE; in do_mtop()