--- gui_siesta.c.orig Mon Oct 16 10:59:37 2006 +++ gui_siesta.c Thu Nov 2 00:30:56 2006 @@ -58,10 +58,10 @@ /*************************/ void gui_siesta_dialog(void) { - siestafileWRITE = FALSE; GtkWidget *window; gpointer dialog; struct model_pak *model; + siestafileWRITE = FALSE; model = sysenv.active_model; @@ -797,6 +797,8 @@ struct model_pak * model; struct core_pak *core_i; struct core_pak *core_j; +GtkWidget *hbox, *vbox, *vbox2, *window; +GtkWidget *dialog, *frame; model = sysenv.active_model; @@ -826,8 +828,6 @@ num_lines = 3*2*num_atoms*num_atoms; - GtkWidget *hbox, *vbox, *vbox2, *window; - GtkWidget *dialog, *frame; /* Create the widgets */ /* request a dialog */ @@ -844,6 +844,10 @@ FILE *fp, *matout; gchar * modelFCname, *modelFCnameCSV; + gdouble correction; + gint temp_int; + gdouble freq_i, freq_ii; + gint sizeofeig; modelFCname = g_strdup_printf("%s/%s.FC", sysenv.cwd, model->basename); modelFCnameCSV = g_strdup_printf("%s.csv", modelFCname); @@ -1102,7 +1106,6 @@ // enddo // enddo - gdouble correction; for (i=0; isiesta.sorted_eig_values[i] = i; } - gint temp_int; - gdouble freq_i, freq_ii; /* gint sizeofeig = model->siesta.eigen_values->dim; */ - gint sizeofeig = mesch_dim_get(model->siesta.eigen_values); + sizeofeig = mesch_dim_get(model->siesta.eigen_values); for (j=sizeofeig-1; j>1; j--) @@ -1350,10 +1351,10 @@ { //evil active model call - evil evil evil struct model_pak *model; - model = sysenv.active_model; - gchar *buff; + model = sysenv.active_model; + buff = g_strdup(gtk_entry_get_text(GTK_ENTRY(GTK_COMBO(data)->entry))); if (g_ascii_strncasecmp("Verlet", buff, 6) == 0) model->siesta.md_type_of_run = VERLET_MDRUN; @@ -1747,6 +1748,9 @@ for (i=0; isiesta.md_fc_first = i* model->siesta.atoms_per_job + 1; model->siesta.md_fc_last = i * model->siesta.atoms_per_job + model->siesta.atoms_per_job; @@ -1763,9 +1767,6 @@ // call the fdf save bit.... file_save_as(filename, model); - //grab current grid_config_pak - struct grid_config_pak * grid_pak; - //get job directory siesta_make_runscript(model->basename, sysenv.cwd, grid_pak); @@ -1851,12 +1852,11 @@ int i, jobID; int total_files; gchar * filename, * orig_basename, *queuepath, *jobID_string; + struct grid_config_pak * grid_pak; total_files = model->num_atoms / model->siesta.atoms_per_job +1; orig_basename = g_strdup(model->basename); - - struct grid_config_pak * grid_pak; //default jobstorage dir?? //"$homedir/.gdis_jobs/ ?