1 /********************************************************************************************************** 2 Copyright (c) 2002-2013 Abdul-Rahman Allouche. All rights reserved 3 4 Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated 5 documentation files (the Gabedit), to deal in the Software without restriction, including without limitation 6 the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, 7 and to permit persons to whom the Software is furnished to do so, subject to the following conditions: 8 9 The above copyright notice and this permission notice shall be included in all copies or substantial portions 10 of the Software. 11 12 THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED 13 TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL 14 THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF 15 CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER 16 DEALINGS IN THE SOFTWARE. 17 ************************************************************************************************************/ 18 19 #ifndef __GABEDIT_GEOMGLOBAL_H__ 20 #define __GABEDIT_GEOMGLOBAL_H__ 21 22 #ifndef GEOM_IS_XYZ 23 #define GEOM_IS_XYZ 2 /* 0 for IS_MOLPRO 1 for IS_GAUSS */ 24 #endif 25 26 #ifndef GEOM_IS_ZMAT 27 #define GEOM_IS_ZMAT 3 28 #endif 29 #ifndef GEOM_IS_OTHER 30 #define GEOM_IS_OTHER -1 31 #endif 32 33 typedef struct _VariablesDef 34 { 35 gchar *Name; 36 gchar *Value; 37 gboolean Used; 38 }VariablesDef; 39 40 typedef struct _GeomAtomDef 41 { 42 gint Nentry; 43 gchar *Symb; 44 gchar *mmType; 45 gchar *pdbType; 46 gchar *Residue; 47 gint ResidueNumber; 48 gchar *R; 49 gchar *NR; 50 gchar *Angle; 51 gchar *NAngle; 52 gchar *Dihedral; 53 gchar *NDihedral; 54 gchar* Charge; 55 gchar *Layer; 56 }GeomAtomDef; 57 58 typedef struct _VariablesXYZDef 59 { 60 gchar *Name; 61 gchar *Value; 62 gboolean Used; 63 }VariablesXYZDef; 64 65 66 typedef struct _GeomXYZAtomDef 67 { 68 gint Nentry; 69 gchar *Symb; 70 gchar *mmType; 71 gchar *pdbType; 72 gchar *Residue; 73 gint ResidueNumber; 74 gchar* Charge; 75 gchar *X; 76 gchar *Y; 77 gchar *Z; 78 gchar *Layer; 79 gint* typeConnections; 80 }GeomXYZAtomDef; 81 82 typedef struct _GeomInter 83 { 84 GtkWidget *window; 85 GtkWidget *vbox; 86 gchar *frametitle; 87 }GeomInter; 88 89 typedef struct _FilePosTypeGeom 90 { 91 gint numline; 92 gint geomtyp; 93 gint units; 94 }FilePosTypeGeom; 95 96 #define NUMBER_ENTRY_0 5 97 #define NUMBER_ENTRY_R 7 98 #define NUMBER_ENTRY_ANGLE 9 99 #define NUMBER_ENTRY_DIHEDRAL 11 100 #define NUMBER_LIST_ZMATRIX 13 101 #define NUMBER_LIST_XYZ 10 102 103 104 VariablesXYZDef *VariablesXYZ; 105 VariablesDef *Variables; 106 GeomAtomDef* Geom; 107 GeomXYZAtomDef* GeomXYZ; 108 guint NVariablesXYZ; 109 guint NVariables; 110 guint NcentersXYZ; 111 guint NcentersZmat; 112 guint MethodeGeom; 113 guint Nelectrons; 114 DipoleDef Dipole; 115 GtkWidget *GeomDrawingArea; 116 GeomInter *geominter; 117 GtkWidget *HboxGeom; 118 GtkWidget *WindowGeom; 119 gboolean GeomIsOpen; 120 guint TypeGeomOpen; 121 guint Units; 122 guint NMethodes; 123 gint NSA[4]; 124 gint TotalCharges[3]; 125 gint SpinMultiplicities[3]; 126 gboolean RebuildGeom; 127 128 void set_spin_of_electrons(); 129 130 #endif /* __GABEDIT_GEOMGLOBAL_H__ */ 131 132