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Searched refs:prop_atom_get (Results 1 – 25 of 56) sorted by relevance

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/dports/science/gabedit/GabeditSrc251_300720/src/Utils/
H A DAtomsProp.h31 SAtomsProp prop_atom_get(const gchar *);
H A DAtomsProp.c227 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()
/dports/science/gabedit/GabeditSrc251_300720/src/Geometry/
H A DPreviewGeom.c227 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()
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H A DBuildLinear.c100 SAtomsProp P = prop_atom_get((gchar*)data); in set_entry_distance()
177 SAtomsProp P = prop_atom_get(Symb); in build_linear_molecule_dlg()
H A DBuildRing.c115 SAtomsProp P = prop_atom_get((gchar*)data); in set_entry_distance()
192 SAtomsProp P = prop_atom_get(Symb); in build_ring_molecule_dlg()
H A DBuildRoZPhi.c143 SAtomsProp P = prop_atom_get((gchar*)data); in set_entry_distance()
245 SAtomsProp P = prop_atom_get(Symb); in build_rozphi_molecule_dlg()
H A DBuildCrystal.c149 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()
H A DBuildPolySaccharide.c244 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()
H A DBuildPolyPeptide.c247 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()
H A DRotFragments.c610 tmpGeom[i].Prop = prop_atom_get(geometry[i].Prop.symbol); in SetOposedBondeds()
627 tmpGeom[i].Prop = prop_atom_get("H"); in SetOposedBondeds()
H A DDrawGeomCairo.c2438 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()
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H A DDrawGeomGL.c3091 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()
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/dports/science/gabedit/GabeditSrc251_300720/src/Display/
H A DGeomOrbXYZ.c428 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()
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/dports/science/gabedit/GabeditSrc251_300720/src/SemiEmpirical/
H A DMoleculeSE.c372 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()
/dports/science/gabedit/GabeditSrc251_300720/src/MolecularMechanics/
H A DMolecule.c560 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()
H A DCalculTypesAmber.c859 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()
/dports/science/gabedit/GabeditSrc251_300720/src/Psicode/
H A DPsicodeMolecule.c156 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()
/dports/science/gabedit/GabeditSrc251_300720/src/NWChem/
H A DNWChemMolecule.c156 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()
/dports/science/gabedit/GabeditSrc251_300720/src/QChem/
H A DQChemMolecule.c154 SAtomsProp prop = prop_atom_get(GeomXYZ[i].Symb); in setQChemMoleculeFromGeomXYZ()
285 SAtomsProp prop = prop_atom_get(Geom[i].Symb); in putQChemMoleculeInTextEditor()
/dports/science/gabedit/GabeditSrc251_300720/src/Symmetry/
H A DMoleculeSymmetry.c596 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()
/dports/science/gabedit/GabeditSrc251_300720/src/DeMon/
H A DDeMonMolecule.c154 SAtomsProp prop = prop_atom_get(GeomXYZ[i].Symb); in setDeMonMoleculeFromGeomXYZ()
335 SAtomsProp prop = prop_atom_get(Geom[i].Symb); in putDeMonMoleculeInTextEditor()
/dports/science/gabedit/GabeditSrc251_300720/src/Orca/
H A DOrcaMolecule.c154 SAtomsProp prop = prop_atom_get(GeomXYZ[i].Symb); in setOrcaMoleculeFromGeomXYZ()
322 SAtomsProp prop = prop_atom_get(Geom[i].Symb); in putOrcaMoleculeInTextEditor()
/dports/science/gabedit/GabeditSrc251_300720/src/Molpro/
H A DMolpro.c409 prop = prop_atom_get(GeomXYZ[i].Symb); in GetInfoXYZ()
493 prop = prop_atom_get(Geom[i].Symb); in GetInfoZmatrix()
/dports/science/gabedit/GabeditSrc251_300720/src/FireFly/
H A DFireFlyMolecule.c255 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()
/dports/science/gabedit/GabeditSrc251_300720/src/Gamess/
H A DGamessMolecule.c254 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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