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Searched refs:createMoleculeSE (Results 1 – 4 of 4) sorted by relevance

/dports/science/gabedit/GabeditSrc251_300720/src/SemiEmpirical/
H A DMoleculeSE.h39 MoleculeSE createMoleculeSE(GeomDef* geom,gint natoms, gint charge, gint spin, gboolean connections…
H A DSemiEmpirical.c367 seModel.molecule = createMoleculeSE(geom,Natoms, charge, spin,TRUE); in createMopacModel()
653 seModel.molecule = createMoleculeSE(geom,Natoms, charge, spin,TRUE); in createFireFlyModel()
889 seModel.molecule = createMoleculeSE(geom,Natoms, charge, spin,TRUE); in createOpenBabelModel()
1111 seModel.molecule = createMoleculeSE(geom,Natoms, charge, spin,TRUE); in createGenericModel()
H A DMoleculeSE.c362 MoleculeSE createMoleculeSE(GeomDef* geom,gint natoms, gint charge, gint spin, gboolean connections) in createMoleculeSE() function
H A DSemiEmpiricalDlg.c795 molecule = createMoleculeSE(geometry0,(gint)Natoms, totalCharge, spinMultiplicity, TRUE); in runOneOpenBabel()
1906 molecule = createMoleculeSE(geometry0,(gint)Natoms, totalCharge, spinMultiplicity, TRUE); in runOneGeneric()