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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 DRDKitSVPanel.cc101 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()
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dtopology_util.F106 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 …]
H A Dtopology_generate_util.F363 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dtopology_util.F106 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 …]
H A Dtopology_generate_util.F363 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 …]
/dports/science/py-pymol/pymol-open-source-2.4.0/contrib/uiuc/plugins/molfile_plugin/src/
H A Dcarplugin.c254 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()
H A Dmdfplugin.cpp211 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()