Searched refs:mol_map (Results 1 – 7 of 7) sorted by relevance
/dports/science/py-oddt/oddt-0.7/oddt/ |
H A D | spatial.py | 141 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)]
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg/csg-da5c1dc/src/libcsg/modules/io/ |
H A D | pdbreader.cc | 470 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()
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg/src/libcsg/modules/io/ |
H A D | pdbreader.cc | 470 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()
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | topology_generate_util.F | 948 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)
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H A D | topology_util.F | 724 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)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | topology_generate_util.F | 948 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)
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H A D | topology_util.F | 724 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)
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