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