Searched refs:a_mol (Results 1 – 2 of 2) sorted by relevance
| /dports/science/gromacs/gromacs-2021.4/src/gromacs/domdec/ |
| H A D | domdec_constraints.cpp | 251 int a_mol; in atoms_to_settles() local
252 mtopGetMolblockIndex(mtop, a_gl, &mb, nullptr, &a_mol); in atoms_to_settles()
255 int settle = at2settle_mt[molb->type][a_mol]; in atoms_to_settles()
259 int offset = a_gl - a_mol; in atoms_to_settles()
331 int molnr, a_mol; in atoms_to_constraints() local
332 mtopGetMolblockIndex(mtop, a_gl, &mb, &molnr, &a_mol); in atoms_to_constraints()
346 const int offset = a_gl - a_mol; in atoms_to_constraints()
349 for (const int con : at2con[a_mol]) in atoms_to_constraints()
353 if (a_mol == iap[1]) in atoms_to_constraints()
364 if (a_mol < b_mol) in atoms_to_constraints()
|
| H A D | domdec_topology.cpp | 806 int a_mol, in add_ifunc_for_vsites() argument
827 int ak_gl = a_gl + iatoms[k] - a_mol; in add_ifunc_for_vsites()
845 int a_mol, in add_posres() argument
858 const int a_molb = mol * numAtomsInMolecule + a_mol; in add_posres()
888 int a_mol, in add_fbposres() argument
901 const int a_molb = mol * numAtomsInMolecule + a_mol; in add_fbposres()
930 int a_mol, in add_vsite() argument
952 iatoms[k] + 1, a_mol + 1); in add_vsite()
1340 int a_gl, mb, mt, mol, a_mol; in make_exclusions_zone() local
1345 const auto excls = moltype[mt].excls[a_mol]; in make_exclusions_zone()
[all …]
|