Searched refs:mol_num (Results 1 – 7 of 7) sorted by relevance
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/MolDraw2D/Qt/Demo/ |
H A D | RDKitSVPanel.cc | 101 int mol_num = mol_slider_->value(); in slot_slider_changed() local 102 mol_draw_->set_display_mol( mols_[mol_num] ); in slot_slider_changed() 104 mol_draw_->set_selected_atoms( highlight_atoms_[mol_num] ); in slot_slider_changed()
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | topology_util.F | 106 mol_num(:), new_position(:), order(:), tmp_n(:), tmp_v(:), wrk(:) local 145 ALLOCATE (mol_num(natom)) 241 mol_num(natom_loc) = unique_mol 263 mol_num(natom_loc) = unique_mol 279 mol_num(natom_loc) = unique_mol 339 atom_info%resid(iatm) = mol_num(iatm) 435 DEALLOCATE (mol_num) 1054 mol_num = atom_info%map_mol_num(1) 1060 icheck_num = (atom_info%map_mol_num(iatom) == mol_num) 1125 mol_num = atom_info%map_mol_num(iatom) [all …]
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H A D | topology_generate_util.F | 363 mol_num = 1 367 mol_num = 1 369 mol_num = mol_num + 1 371 atom_info%map_mol_num(iatom) = mol_num 375 mol_num = atom_info%map_mol_num(1) 381 mol_num = atom_info%map_mol_num(i) 396 mol_num = 1 401 mol_num = 1 403 mol_num = mol_num + 1 411 mol_num = atom_info%map_mol_num(1) [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | topology_util.F | 106 mol_num(:), new_position(:), order(:), tmp_n(:), tmp_v(:), wrk(:) local 145 ALLOCATE (mol_num(natom)) 241 mol_num(natom_loc) = unique_mol 263 mol_num(natom_loc) = unique_mol 279 mol_num(natom_loc) = unique_mol 339 atom_info%resid(iatm) = mol_num(iatm) 435 DEALLOCATE (mol_num) 1054 mol_num = atom_info%map_mol_num(1) 1060 icheck_num = (atom_info%map_mol_num(iatom) == mol_num) 1125 mol_num = atom_info%map_mol_num(iatom) [all …]
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H A D | topology_generate_util.F | 363 mol_num = 1 367 mol_num = 1 369 mol_num = mol_num + 1 371 atom_info%map_mol_num(iatom) = mol_num 375 mol_num = atom_info%map_mol_num(1) 381 mol_num = atom_info%map_mol_num(i) 396 mol_num = 1 401 mol_num = 1 403 mol_num = mol_num + 1 411 mol_num = atom_info%map_mol_num(1) [all …]
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/dports/science/py-pymol/pymol-open-source-2.4.0/contrib/uiuc/plugins/molfile_plugin/src/ |
H A D | carplugin.c | 254 int mol_num; in read_car_structure() local 270 mol_num = 0; in read_car_structure() 291 sprintf(atom->chain, "%c", (char) (((int) 'A') + (mol_num % 26))); in read_car_structure() 306 mol_num++; in read_car_structure()
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H A D | mdfplugin.cpp | 211 int mol_num; in read_mdf_structure() local 221 mol_num = 0; in read_mdf_structure() 236 sprintf(atom->chain, "%c", ('A'+(mol_num % 26))); in read_mdf_structure() 247 mol_num++; in read_mdf_structure()
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