1 2 #ifndef __GABEDIT_MOPACTYPES_H__ 3 #define __GABEDIT_MOPACTYPES_H__ 4 5 typedef struct _MopacColorBack 6 { 7 GdkColor keyWord; 8 GdkColor description; 9 }MopacColorBack; 10 11 typedef struct _MopacColorFore 12 { 13 GdkColor keyWord; 14 GdkColor description; 15 }MopacColorFore; 16 17 typedef struct _MopacAtom 18 { 19 gdouble position[3]; 20 gchar* symbol; 21 }MopacAtom; 22 23 typedef struct _MopacMolecule 24 { 25 gint numberOfAtoms; 26 gint totalNumberOfElectrons; 27 gint numberOfValenceElectrons; 28 MopacAtom* listOfAtoms; 29 gchar* auxBasisName; 30 }MopacMolecule; 31 32 typedef enum 33 { 34 LSDAC = 0, PBEC, PW91C, P86C, NewP86C, VWN1LC, VWN1LCRPA, VWN2LC, VWN3LC, VWN4LC, VWN5LC, PW92LC, PZ81LC, LYPC, 35 HFX, Xalpha, SlaterX, Becke88X, PBEX, PW86X, PW91X, mPW91_B88X, mPW91_PW91X,mPW91_mPW91X, G96X 36 } MopacFunctionalType; 37 38 typedef enum 39 { 40 XALPHA = 0, HFS, HFB, HFG96, G96LYP, BLYP, SVWN1, SVWN1RPA, SVWN2, SVWN3, 41 SVWN4, SVWN5, SPZ81, SPW92, BPW91, BP86, B3LYP, B3PW91, B3P86, PBE, PW91, 42 mPW_PW91_PW91, mPWPW91, mPW1PW91 43 } MopacStdFunctionalType; 44 45 typedef struct _MopacFunctional 46 { 47 MopacFunctionalType type; 48 gchar* name; 49 gchar* comment; 50 }MopacFunctional; 51 typedef struct _MopacStdFunctional 52 { 53 MopacStdFunctionalType type; 54 gchar* name; 55 gint n; 56 MopacFunctionalType* listOfTypes; 57 gdouble* coefficients; 58 }MopacStdFunctional; 59 60 #endif /* __GABEDIT_MOPACTYPES_H__ */ 61