1 2 #ifndef __GABEDIT_MOLECULESYMMETRYTYPE_H__ 3 #define __GABEDIT_MOLECULESYMMETRYTYPE_H__ 4 5 #define SYM_H 0x01 6 #define SYM_V 0x02 7 #define SYM_D 0x04 8 #define SYM_I 0x08 9 #define SYM_S 0x10 10 #define SYM_DD 0x20 11 #define SYM_T 0x40 12 #define SYM_O 0x80 13 #define SYM_IC 0x100 14 #define SYM_R 0x200 15 #define SYM_U 0x400 16 17 typedef struct _MolSymAtom 18 { 19 gdouble position[3]; 20 gint type; 21 gdouble eps; /* precision for atom position */ 22 }MolSymAtom; 23 24 typedef struct _MolSymMolecule 25 { 26 gint numberOfAtoms; 27 gint numberOfDifferentKindsOfAtoms; 28 MolSymAtom* listOfAtoms; 29 gchar** symbol; 30 gint* numberOfAtomsOfEachType; 31 gdouble* masse; 32 }MolSymMolecule; 33 34 typedef enum _RotationReflectionOperator 35 { 36 XY_PLANE = 0, 37 XZ_PLANE, 38 YZ_PLANE, 39 POINT_INV, 40 ROT2X, 41 ROT2Y, 42 ROT2Z 43 } RotationReflectionOperator; 44 45 #endif /* __GABEDIT_MOLECULESYMMETRYTYPE_H__ */ 46 47