1 /* GamessGuess.c */
2 /**********************************************************************************************************
3 Copyright (c) 2002-2013 Abdul-Rahman Allouche. All rights reserved
4
5 Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated
6 documentation files (the Gabedit), to deal in the Software without restriction, including without limitation
7 the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software,
8 and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
9
10 The above copyright notice and this permission notice shall be included in all copies or substantial portions
11 of the Software.
12
13 THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED
14 TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL
15 THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
16 CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER
17 DEALINGS IN THE SOFTWARE.
18 ************************************************************************************************************/
19
20 #include <stdlib.h>
21 #include <ctype.h>
22 #include <math.h>
23 #include <string.h>
24
25 #include "../../Config.h"
26 #include "../Common/Global.h"
27 #include "../Gamess/GamessTypes.h"
28 #include "../Gamess/GamessGlobal.h"
29 #include "../Utils/Utils.h"
30 #include "../Utils/UtilsInterface.h"
31 #include "../Utils/GabeditTextEdit.h"
32 #include "../Common/Windows.h"
33 #include "../Utils/Constants.h"
34
35 static GtkWidget *buttonPrintGuess = NULL;
36 static GtkWidget *buttonRotate = NULL;
37 static GtkWidget *guessFrame = NULL;
38 /*************************************************************************************************************/
39 static gchar* listGuessMethodView[] = { "Huckel", "Core" };
40 static gchar* listGuessMethodReal[] = { "NONE", "GUESS=HCORE" };
41 static guint numberOfGuessMethods = G_N_ELEMENTS (listGuessMethodView);
42 static gchar selectedGuessMethod[BSIZE]="NONE";
43 /*************************************************************************************************************/
initGamessGuessFrame()44 void initGamessGuessFrame()
45 {
46 guessFrame = NULL;
47 }
48 /*************************************************************************************************************/
setSensitiveGamessGuessFrame(gboolean sensitive)49 void setSensitiveGamessGuessFrame(gboolean sensitive)
50 {
51 if(!guessFrame) return;
52 gtk_widget_set_sensitive(guessFrame, sensitive);
53 }
54 /*************************************************************************************************************/
putGamessGuessOptionsInfoInTextEditor()55 static void putGamessGuessOptionsInfoInTextEditor()
56 {
57 if(!GTK_TOGGLE_BUTTON (buttonPrintGuess)->active
58 && !GTK_TOGGLE_BUTTON (buttonRotate)->active) return;
59 gabedit_text_insert (GABEDIT_TEXT(text), NULL, NULL, NULL, " ",-1);
60 gabedit_text_insert (GABEDIT_TEXT(text), NULL, &gamessColorFore.keyWord, &gamessColorBack.keyWord, "$GUESS",-1);
61 if(GTK_TOGGLE_BUTTON (buttonPrintGuess)->active)
62 gabedit_text_insert (GABEDIT_TEXT(text), NULL, NULL, NULL, " PRTMO=.TRUE.",-1);
63 if(GTK_TOGGLE_BUTTON (buttonRotate)->active)
64 gabedit_text_insert (GABEDIT_TEXT(text), NULL, NULL, NULL, " MIX=.TRUE.",-1);
65
66 gabedit_text_insert (GABEDIT_TEXT(text), NULL, NULL, NULL, " ",-1);
67 gabedit_text_insert (GABEDIT_TEXT(text), NULL, &gamessColorFore.keyWord, &gamessColorBack.keyWord, "$END\n",-1);
68 }
69 /************************************************************************************************************/
putGamessGuessMethodInfoInTextEditor()70 static void putGamessGuessMethodInfoInTextEditor()
71 {
72 if( strcmp(selectedGuessMethod,"NONE")==0 ) return;
73 gabedit_text_insert (GABEDIT_TEXT(text), NULL, NULL, NULL, " ",-1);
74 gabedit_text_insert (GABEDIT_TEXT(text), NULL, &gamessColorFore.keyWord, &gamessColorBack.keyWord, "$GUESS",-1);
75 gabedit_text_insert (GABEDIT_TEXT(text), NULL, NULL, NULL, " ",-1);
76 gabedit_text_insert (GABEDIT_TEXT(text), NULL, NULL, NULL, selectedGuessMethod,-1);
77 gabedit_text_insert (GABEDIT_TEXT(text), NULL, NULL, NULL, " ",-1);
78 gabedit_text_insert (GABEDIT_TEXT(text), NULL, &gamessColorFore.keyWord, &gamessColorBack.keyWord, "$END\n",-1);
79 }
80 /*************************************************************************************************************/
putGamessGuessInfoInTextEditor()81 void putGamessGuessInfoInTextEditor()
82 {
83 putGamessGuessMethodInfoInTextEditor();
84 putGamessGuessOptionsInfoInTextEditor();
85
86 }
87 /************************************************************************************************************/
traitementGuessMethod(GtkComboBox * combobox,gpointer d)88 static void traitementGuessMethod (GtkComboBox *combobox, gpointer d)
89 {
90 GtkTreeIter iter;
91 gchar* data = NULL;
92 gchar* res = NULL;
93 gint i;
94 /* gchar* s;*/
95 if (gtk_combo_box_get_active_iter (combobox, &iter))
96 {
97 GtkTreeModel* model = gtk_combo_box_get_model(combobox);
98 gtk_tree_model_get (model, &iter, 0, &data, -1);
99 }
100 for(i=0;i<numberOfGuessMethods;i++)
101 {
102 if(strcmp((gchar*)data,listGuessMethodView[i])==0) res = listGuessMethodReal[i];
103 }
104 if(res) sprintf(selectedGuessMethod,"%s",res);
105 else sprintf(selectedGuessMethod,"MINI");
106
107 /* for(s=selectedGuessMethod;*s != 0;s++) *s = toupper(*s);*/
108 }
109 /********************************************************************************************************/
create_list_guessmethods()110 static GtkWidget *create_list_guessmethods()
111 {
112 GtkTreeIter iter;
113 GtkTreeStore *store;
114 GtkTreeModel *model;
115 GtkWidget *combobox;
116 GtkCellRenderer *renderer;
117 gint i;
118 GtkTreeIter iter0;
119
120 store = gtk_tree_store_new (1,G_TYPE_STRING);
121
122 for(i=0;i<numberOfGuessMethods;i++)
123 {
124 gtk_tree_store_append (store, &iter, NULL);
125 if(i==0) iter0 = iter;
126 gtk_tree_store_set (store, &iter, 0, listGuessMethodView[i], -1);
127 }
128
129 model = GTK_TREE_MODEL (store);
130 combobox = gtk_combo_box_new_with_model (model);
131 /*
132 gtk_combo_box_set_add_tearoffs (GTK_COMBO_BOX (combobox), TRUE);
133 */
134 g_object_unref (model);
135 g_signal_connect (G_OBJECT(combobox), "changed", G_CALLBACK(traitementGuessMethod), NULL);
136 renderer = gtk_cell_renderer_text_new ();
137 gtk_cell_layout_pack_start (GTK_CELL_LAYOUT (combobox), renderer, TRUE);
138 gtk_cell_layout_set_attributes (GTK_CELL_LAYOUT (combobox), renderer, "text", 0, NULL);
139
140 gtk_combo_box_set_active_iter(GTK_COMBO_BOX (combobox), &iter0);
141
142 return combobox;
143 }
144 /************************************************************************************************************/
createGamessGuessFrame(GtkWidget * win,GtkWidget * box)145 void createGamessGuessFrame(GtkWidget *win, GtkWidget *box)
146 {
147 GtkWidget* frame;
148 GtkWidget* vboxFrame;
149 GtkWidget* sep;
150 GtkWidget* combo = NULL;
151 gint l=0;
152 gint c=0;
153 gint ncases=1;
154 GtkWidget *table = gtk_table_new(4,3,FALSE);
155
156 buttonPrintGuess = NULL;
157 buttonRotate = NULL;
158
159 frame = gtk_frame_new (_("Mo Guess"));
160 guessFrame = frame;
161 gtk_widget_show (frame);
162 gtk_box_pack_start (GTK_BOX (box), frame, TRUE, TRUE, 3);
163 gtk_frame_set_label_align (GTK_FRAME (frame), 0.5, 0.5);
164
165 vboxFrame = gtk_vbox_new (FALSE, 3);
166 gtk_widget_show (vboxFrame);
167 gtk_container_add (GTK_CONTAINER (frame), vboxFrame);
168 gtk_box_pack_start (GTK_BOX (vboxFrame), table, TRUE, TRUE, 0);
169
170 /*------------------ Guess Method -----------------------------------------*/
171 l=0;
172 c = 0; ncases=1;
173 add_label_table(table,_("Initial Guess"),l,c);
174 c = 1; ncases=1;
175 add_label_table(table,":",l,c);
176 combo = create_list_guessmethods();
177 c = 2; ncases=1;
178 gtk_table_attach(GTK_TABLE(table),combo,c,c+ncases,l,l+1,
179 (GtkAttachOptions) (GTK_FILL | GTK_EXPAND),
180 (GtkAttachOptions) (GTK_FILL | GTK_SHRINK),
181 2,2);
182 /*------------------ separator -----------------------------------------*/
183 l++;
184 sep = gtk_hseparator_new ();;
185 c = 0; ncases=3;
186 gtk_table_attach(GTK_TABLE(table),sep,c,c+ncases,l,l+1,
187 (GtkAttachOptions) (GTK_FILL | GTK_EXPAND),
188 (GtkAttachOptions) (GTK_FILL | GTK_SHRINK),
189 2,2);
190 /*------------------ Print Orbs L ------------*/
191 l++;
192 c = 0; ncases=3;
193 buttonPrintGuess = gtk_check_button_new_with_label (_("Print the initial Guess"));
194 gtk_table_attach(GTK_TABLE(table),buttonPrintGuess,c,c+ncases,l,l+1,
195 (GtkAttachOptions) (GTK_FILL | GTK_EXPAND),
196 (GtkAttachOptions) (GTK_FILL | GTK_SHRINK),
197 2,2);
198 gtk_toggle_button_set_active (GTK_TOGGLE_BUTTON (buttonPrintGuess), FALSE);
199 /*------------------ Mix ------------*/
200 l++;
201 c = 0; ncases=3;
202 buttonRotate = gtk_check_button_new_with_label (_("Rotate alpha and beta orbitals"));
203 gtk_table_attach(GTK_TABLE(table),buttonRotate,c,c+ncases,l,l+1,
204 (GtkAttachOptions) (GTK_FILL | GTK_EXPAND),
205 (GtkAttachOptions) (GTK_FILL | GTK_SHRINK),
206 2,2);
207 gtk_toggle_button_set_active (GTK_TOGGLE_BUTTON (buttonRotate), FALSE);
208 }
209