/dports/science/gabedit/GabeditSrc251_300720/src/Utils/ |
H A D | AtomsProp.h | 31 SAtomsProp prop_atom_get(const gchar *);
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H A D | AtomsProp.c | 227 SAtomsProp prop_atom_get(const gchar *Symb) in prop_atom_get() function 1193 Prop = prop_atom_get(sdata->Symb); in dialog_set_atom_prop() 1352 SAtomsProp Pro=prop_atom_get(Symb); in set_button_style()
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/dports/science/gabedit/GabeditSrc251_300720/src/Geometry/ |
H A D | PreviewGeom.c | 227 SAtomsProp propi = prop_atom_get(geom[num[i]].symbol); in setMultipleBonds() 232 propj = prop_atom_get(geom[num[j]].symbol); in setMultipleBonds() 246 SAtomsProp propi = prop_atom_get(geom[num[i]].symbol); in setMultipleBonds() 251 propj = prop_atom_get(geom[num[j]].symbol); in setMultipleBonds() 271 SAtomsProp propi = prop_atom_get(geom[i].symbol); in connect_lines_yes_no() 272 SAtomsProp propj = prop_atom_get(geom[j].symbol); in connect_lines_yes_no() 538 SAtomsProp prop = prop_atom_get(geom[i].symbol); in define_coord_ecran() 615 propi = prop_atom_get(geom[i].symbol); in draw_line2() 616 propj = prop_atom_get(geom[j].symbol); in draw_line2() 845 SAtomsProp propi = prop_atom_get(geom[i].symbol); in draw_molecule() [all …]
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H A D | BuildLinear.c | 100 SAtomsProp P = prop_atom_get((gchar*)data); in set_entry_distance() 177 SAtomsProp P = prop_atom_get(Symb); in build_linear_molecule_dlg()
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H A D | BuildRing.c | 115 SAtomsProp P = prop_atom_get((gchar*)data); in set_entry_distance() 192 SAtomsProp P = prop_atom_get(Symb); in build_ring_molecule_dlg()
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H A D | BuildRoZPhi.c | 143 SAtomsProp P = prop_atom_get((gchar*)data); in set_entry_distance() 245 SAtomsProp P = prop_atom_get(Symb); in build_rozphi_molecule_dlg()
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H A D | BuildCrystal.c | 149 dataDlg->G[j].Prop = prop_atom_get(geometry0[j].Prop.symbol); in init_variables() 175 dataDlg->G0[i].Prop = prop_atom_get(dataDlg->G[j].Prop.symbol); in init_variables() 338 geometry0[n].Prop = prop_atom_get(a->symbol); in define_geometry_to_draw_from_crystal() 350 geometry[n].Prop = prop_atom_get(a->symbol); in define_geometry_to_draw_from_crystal() 420 geometry0[n].Prop = prop_atom_get(dataDlg->G[i].Prop.symbol); in define_geometry_to_draw() 437 geometry[n].Prop = prop_atom_get(dataDlg->G[i].Prop.symbol); in define_geometry_to_draw() 686 dataDlg->G[j].Prop = prop_atom_get(dataDlg->G0[i].Prop.symbol); in add_fragment()
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H A D | BuildPolySaccharide.c | 244 geometry0[Natoms].Prop = prop_atom_get(G[i].Prop.symbol); in define_geometry_to_draw() 259 geometry[Natoms].Prop = prop_atom_get(G[i].Prop.symbol); in define_geometry_to_draw() 415 G[j].Prop = prop_atom_get(Frag.Atoms[i].Symb); in add_fragment()
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H A D | BuildPolyPeptide.c | 247 geometry0[n].Prop = prop_atom_get(G[i].Prop.symbol); in define_geometry_to_draw() 264 geometry[n].Prop = prop_atom_get(G[i].Prop.symbol); in define_geometry_to_draw() 396 G[j].Prop = prop_atom_get(Frag.Atoms[i].Symb); in add_fragment() 470 G[Nb].Prop = prop_atom_get("H"); in add_fragment()
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H A D | RotFragments.c | 610 tmpGeom[i].Prop = prop_atom_get(geometry[i].Prop.symbol); in SetOposedBondeds() 627 tmpGeom[i].Prop = prop_atom_get("H"); in SetOposedBondeds()
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H A D | DrawGeomCairo.c | 2438 geometry0[i].Prop = prop_atom_get(symbols[i]); in get_standard_orientation_with_symmetrization() 2448 geometry[i].Prop = prop_atom_get(symbols[i]); in get_standard_orientation_with_symmetrization() 3584 propH = prop_atom_get("H"); in add_hydrogen_atoms() 3697 geometry[Natoms].Prop = prop_atom_get("H"); in add_hydrogen_atoms() 3729 geometry0[Natoms].Prop = prop_atom_get("H"); in add_hydrogen_atoms() 4337 propH = prop_atom_get("H"); in add_hydrogen_atoms_tpl() 4435 geometry[Natoms].Prop = prop_atom_get("H"); in add_hydrogen_atoms_tpl() 4458 geometry0[Natoms].Prop = prop_atom_get("H"); in add_hydrogen_atoms_tpl() 7507 geometry[i].Prop = prop_atom_get(Geom[i].Symb); in define_geometry_from_zmat() 11563 geometry0[i].Prop = prop_atom_get(symbol); in setSymbolOfselectedAtoms() [all …]
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H A D | DrawGeomGL.c | 3091 geometry0[i].Prop = prop_atom_get(symbols[i]); in get_standard_orientation_with_symmetrization() 3101 geometry[i].Prop = prop_atom_get(symbols[i]); in get_standard_orientation_with_symmetrization() 3946 geometry0[i].Prop = prop_atom_get(symbol); in setSymbolOfselectedAtoms() 3949 geometry[i].Prop = prop_atom_get(symbol); in setSymbolOfselectedAtoms() 4246 propH = prop_atom_get("H"); in add_hydrogen_atoms() 4359 geometry[Natoms].Prop = prop_atom_get("H"); in add_hydrogen_atoms() 4391 geometry0[Natoms].Prop = prop_atom_get("H"); in add_hydrogen_atoms() 5002 propH = prop_atom_get("H"); in add_hydrogen_atoms_tpl() 5100 geometry[Natoms].Prop = prop_atom_get("H"); in add_hydrogen_atoms_tpl() 5123 geometry0[Natoms].Prop = prop_atom_get("H"); in add_hydrogen_atoms_tpl() [all …]
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/dports/science/gabedit/GabeditSrc251_300720/src/Display/ |
H A D | GeomOrbXYZ.c | 428 GeomOrb[j].Prop = prop_atom_get(GeomOrb[j].Symb); in gl_read_xyz_file_geomi() 532 GeomOrb[j].Prop = prop_atom_get(GeomOrb[j].Symb); in gl_read_xyz_file() 1205 GeomOrb[j].Prop = prop_atom_get(GeomOrb[j].Symb); in gl_read_molden_or_gabedit_file_geom() 1362 GeomOrb[j].Prop = prop_atom_get(GeomOrb[j].Symb); in gl_read_molpro_file_geom_pos() 1487 GeomOrb[j].Prop = prop_atom_get(GeomOrb[j].Symb); in gl_read_dalton_file_geomi() 2556 GeomOrb[j].Prop = prop_atom_get(GeomOrb[j].Symb); in gl_read_fchk_gaussn_file_geom() 2815 GeomOrb[j].Prop = prop_atom_get(GeomOrb[j].Symb); in gl_read_mopac_output_file_geomi() 2961 GeomOrb[j].Prop = prop_atom_get(GeomOrb[j].Symb); in gl_read_mopac_aux_file_geomi() 3079 GeomOrb[j].Prop = prop_atom_get(GeomOrb[j].Symb); in gl_read_wfx_file_geom() 3266 GeomOrb[j].Prop = prop_atom_get(GeomOrb[j].Symb); in gl_read_orca_file_geomi() [all …]
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/dports/science/gabedit/GabeditSrc251_300720/src/SemiEmpirical/ |
H A D | MoleculeSE.c | 372 molecule.atoms[i].prop = prop_atom_get(geom[i].Prop.symbol); in createMoleculeSE() 420 molecule.atoms[i].prop = prop_atom_get(GeomXYZ[i].Symb); in createFromGeomXYZMoleculeSE() 498 geometry0[i].Prop = prop_atom_get(molecule->atoms[i].prop.symbol); in redrawMoleculeSE() 512 geometry[i].Prop = prop_atom_get(molecule->atoms[i].prop.symbol); in redrawMoleculeSE() 580 molecule.atoms[i].prop = prop_atom_get(m->atoms[i].prop.symbol); in copyMoleculeSE() 934 mol->atoms[i].prop = prop_atom_get(symbol); in readGeometryFromGenericOutputFile()
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/dports/science/gabedit/GabeditSrc251_300720/src/MolecularMechanics/ |
H A D | Molecule.c | 560 molecule.atoms[i].prop = prop_atom_get(geom[i].Prop.symbol); in createMolecule() 626 geometry0[i].Prop = prop_atom_get(molecule->atoms[i].prop.symbol); in redrawMolecule() 641 geometry[i].Prop = prop_atom_get(molecule->atoms[i].prop.symbol); in redrawMolecule() 740 molecule.atoms[i].prop = prop_atom_get(m->atoms[i].prop.symbol); in copyMolecule()
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H A D | CalculTypesAmber.c | 859 geom[i].Prop = prop_atom_get(F->Atoms[i].Symb); in getMyGeomFromFrag() 866 geom[i].Prop = prop_atom_get(F->Atoms[i].Symb); in getMyGeomFromFrag()
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/dports/science/gabedit/GabeditSrc251_300720/src/Psicode/ |
H A D | PsicodeMolecule.c | 156 SAtomsProp prop = prop_atom_get(GeomXYZ[i].Symb); in setPsicodeMoleculeFromGeomXYZ() 395 SAtomsProp prop = prop_atom_get(Geom[i].Symb); in putPsicodeMoleculeInTextEditor() 403 prop = prop_atom_get(Geom[i].Symb); in putPsicodeMoleculeInTextEditor()
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/dports/science/gabedit/GabeditSrc251_300720/src/NWChem/ |
H A D | NWChemMolecule.c | 156 SAtomsProp prop = prop_atom_get(GeomXYZ[i].Symb); in setNWChemMoleculeFromGeomXYZ() 399 SAtomsProp prop = prop_atom_get(Geom[i].Symb); in putNWChemMoleculeInTextEditor() 407 prop = prop_atom_get(Geom[i].Symb); in putNWChemMoleculeInTextEditor()
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/dports/science/gabedit/GabeditSrc251_300720/src/QChem/ |
H A D | QChemMolecule.c | 154 SAtomsProp prop = prop_atom_get(GeomXYZ[i].Symb); in setQChemMoleculeFromGeomXYZ() 285 SAtomsProp prop = prop_atom_get(Geom[i].Symb); in putQChemMoleculeInTextEditor()
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/dports/science/gabedit/GabeditSrc251_300720/src/Symmetry/ |
H A D | MoleculeSymmetry.c | 596 SAtomsProp prop = prop_atom_get(symbols[n]); in setMolSymMolecule() 995 for(i=0;i<nAtoms;i++) { SAtomsProp prop = prop_atom_get(symbols[i]); mass[i] = prop.masse;} in computeSymmetry() 1043 for(i=0;i<nAtoms;i++) { SAtomsProp prop = prop_atom_get(symbols[i]); mass[i] = prop.masse;} in computeSymmetrization()
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/dports/science/gabedit/GabeditSrc251_300720/src/DeMon/ |
H A D | DeMonMolecule.c | 154 SAtomsProp prop = prop_atom_get(GeomXYZ[i].Symb); in setDeMonMoleculeFromGeomXYZ() 335 SAtomsProp prop = prop_atom_get(Geom[i].Symb); in putDeMonMoleculeInTextEditor()
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/dports/science/gabedit/GabeditSrc251_300720/src/Orca/ |
H A D | OrcaMolecule.c | 154 SAtomsProp prop = prop_atom_get(GeomXYZ[i].Symb); in setOrcaMoleculeFromGeomXYZ() 322 SAtomsProp prop = prop_atom_get(Geom[i].Symb); in putOrcaMoleculeInTextEditor()
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/dports/science/gabedit/GabeditSrc251_300720/src/Molpro/ |
H A D | Molpro.c | 409 prop = prop_atom_get(GeomXYZ[i].Symb); in GetInfoXYZ() 493 prop = prop_atom_get(Geom[i].Symb); in GetInfoZmatrix()
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/dports/science/gabedit/GabeditSrc251_300720/src/FireFly/ |
H A D | FireFlyMolecule.c | 255 SAtomsProp prop = prop_atom_get(GeomXYZ[i].Symb); in setFireFlyMoleculeFromGeomXYZ() 711 SAtomsProp prop = prop_atom_get(symbols[i]); in putFireFlyMoleculeInTextEditor() 721 SAtomsProp prop = prop_atom_get(symbols[i]); in putFireFlyMoleculeInTextEditor()
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/dports/science/gabedit/GabeditSrc251_300720/src/Gamess/ |
H A D | GamessMolecule.c | 254 SAtomsProp prop = prop_atom_get(GeomXYZ[i].Symb); in setGamessMoleculeFromGeomXYZ() 655 SAtomsProp prop = prop_atom_get(symbols[i]); in putGamessMoleculeInTextEditor() 665 SAtomsProp prop = prop_atom_get(symbols[i]); in putGamessMoleculeInTextEditor()
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