f3d1535df5
PR: ports/105035 Submitted by: KATO Tsuguru <tkato432@yahoo.com> Sponsored by: FreeBSD Bug-a-thon #2
113 lines
3.1 KiB
C
113 lines
3.1 KiB
C
--- gui_siesta.c.orig Mon Oct 16 10:59:37 2006
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+++ gui_siesta.c Thu Nov 2 00:30:56 2006
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@@ -58,10 +58,10 @@
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/*************************/
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void gui_siesta_dialog(void)
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{
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- siestafileWRITE = FALSE;
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GtkWidget *window;
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gpointer dialog;
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struct model_pak *model;
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+ siestafileWRITE = FALSE;
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model = sysenv.active_model;
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@@ -797,6 +797,8 @@
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struct model_pak * model;
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struct core_pak *core_i;
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struct core_pak *core_j;
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+GtkWidget *hbox, *vbox, *vbox2, *window;
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+GtkWidget *dialog, *frame;
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model = sysenv.active_model;
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@@ -826,8 +828,6 @@
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num_lines = 3*2*num_atoms*num_atoms;
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- GtkWidget *hbox, *vbox, *vbox2, *window;
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- GtkWidget *dialog, *frame;
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/* Create the widgets */
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/* request a dialog */
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@@ -844,6 +844,10 @@
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FILE *fp, *matout;
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gchar * modelFCname, *modelFCnameCSV;
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+ gdouble correction;
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+ gint temp_int;
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+ gdouble freq_i, freq_ii;
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+ gint sizeofeig;
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modelFCname = g_strdup_printf("%s/%s.FC", sysenv.cwd, model->basename);
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modelFCnameCSV = g_strdup_printf("%s.csv", modelFCname);
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@@ -1102,7 +1106,6 @@
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// enddo
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// enddo
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- gdouble correction;
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for (i=0; i<num_atoms; i++)
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{
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for (j=0; j<num_atoms; j++)
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@@ -1219,13 +1222,11 @@
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model->siesta.sorted_eig_values[i] = i;
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}
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- gint temp_int;
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- gdouble freq_i, freq_ii;
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/*
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gint sizeofeig = model->siesta.eigen_values->dim;
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*/
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- gint sizeofeig = mesch_dim_get(model->siesta.eigen_values);
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+ sizeofeig = mesch_dim_get(model->siesta.eigen_values);
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for (j=sizeofeig-1; j>1; j--)
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@@ -1350,10 +1351,10 @@
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{
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//evil active model call - evil evil evil
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struct model_pak *model;
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- model = sysenv.active_model;
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-
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gchar *buff;
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+ model = sysenv.active_model;
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+
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buff = g_strdup(gtk_entry_get_text(GTK_ENTRY(GTK_COMBO(data)->entry)));
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if (g_ascii_strncasecmp("Verlet", buff, 6) == 0)
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model->siesta.md_type_of_run = VERLET_MDRUN;
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@@ -1747,6 +1748,9 @@
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for (i=0; i<total_files; i++)
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{
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+ //grab current grid_config_pak
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+ struct grid_config_pak * grid_pak;
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+
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//set the range for md_fc_first, and md_fc_last
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model->siesta.md_fc_first = i* model->siesta.atoms_per_job + 1;
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model->siesta.md_fc_last = i * model->siesta.atoms_per_job + model->siesta.atoms_per_job;
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@@ -1763,9 +1767,6 @@
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// call the fdf save bit....
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file_save_as(filename, model);
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- //grab current grid_config_pak
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- struct grid_config_pak * grid_pak;
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-
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//get job directory
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siesta_make_runscript(model->basename, sysenv.cwd, grid_pak);
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@@ -1851,12 +1852,11 @@
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int i, jobID;
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int total_files;
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gchar * filename, * orig_basename, *queuepath, *jobID_string;
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+ struct grid_config_pak * grid_pak;
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total_files = model->num_atoms / model->siesta.atoms_per_job +1;
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orig_basename = g_strdup(model->basename);
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-
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- struct grid_config_pak * grid_pak;
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//default jobstorage dir??
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//"$homedir/.gdis_jobs/ ?
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