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Searched refs:mol_map (Results 1 – 7 of 7) sorted by relevance

/dports/science/py-oddt/oddt-0.7/oddt/
H A Dspatial.py141 mol_map = []
150 mol_map.append(mol_idx)
157 mol_map.append(mol_idx[tmp_mol])
159 mol_atoms = mol.atom_dict['coords'][np.hstack(mol_map)]
/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg/csg-da5c1dc/src/libcsg/modules/io/
H A Dpdbreader.cc470 map<Index, Molecule *> mol_map; in NextFrame() local
484 mol_map[mol->first] = mi; in NextFrame()
506 Molecule *mi = mol_map[mol_ind]; in NextFrame()
/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg/src/libcsg/modules/io/
H A Dpdbreader.cc470 map<Index, Molecule *> mol_map; in NextFrame() local
484 mol_map[mol->first] = mi; in NextFrame()
506 Molecule *mi = mol_map[mol_ind]; in NextFrame()
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dtopology_generate_util.F948 INTEGER, DIMENSION(:), POINTER :: mol_map, mol_map_o, wrk local
961 ALLOCATE (mol_map(natom))
966 mol_map(i) = atom_info%id_molname(i)
968 mol_map_o = mol_map
970 CALL sort(mol_map, natom, wrk)
986 itype = mol_map(1)
991 IF (mol_map(i) /= itype) THEN
993 itype = mol_map(i)
1054 DEALLOCATE (mol_map)
H A Dtopology_util.F724 RECURSIVE SUBROUTINE give_back_molecule(icheck, bond_list, i, mol_natom, mol_map, my_mol) argument
729 INTEGER, DIMENSION(:), POINTER :: mol_map local
734 IF (mol_map(i) == my_mol) THEN
740 CALL give_back_molecule(icheck, bond_list, k, mol_natom, mol_map, my_mol)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dtopology_generate_util.F948 INTEGER, DIMENSION(:), POINTER :: mol_map, mol_map_o, wrk local
961 ALLOCATE (mol_map(natom))
966 mol_map(i) = atom_info%id_molname(i)
968 mol_map_o = mol_map
970 CALL sort(mol_map, natom, wrk)
986 itype = mol_map(1)
991 IF (mol_map(i) /= itype) THEN
993 itype = mol_map(i)
1054 DEALLOCATE (mol_map)
H A Dtopology_util.F724 RECURSIVE SUBROUTINE give_back_molecule(icheck, bond_list, i, mol_natom, mol_map, my_mol) argument
729 INTEGER, DIMENSION(:), POINTER :: mol_map local
734 IF (mol_map(i) == my_mol) THEN
740 CALL give_back_molecule(icheck, bond_list, k, mol_natom, mol_map, my_mol)