--- file_cgf.c.orig Thu Nov 24 13:58:48 2005
+++ file_cgf.c Thu Nov 2 00:10:25 2006
@@ -188,7 +188,7 @@
GSList *core_iter, *bond_iter;//,
GSList *primary_cores = NULL;
FILE *fp;
- gint nr_primary_cores = 0, max_bonds = 0, bond_counter = 0, num_tokens = 0, offset_counter = 0;
+ gint nr_primary_cores = 0, max_bonds = 0, bond_counter = 0, num_tokens = 0, offset_counter = 0, total_bonds = 0;
gint *nr_bonds = g_new(gint, g_slist_length(data->cores));
@@ -197,6 +197,9 @@
gchar **buff;
+ gdouble *bond_strengths;
+ gint *bond_to_values, *bond_offsets;
+
/* checks and open file */
g_return_val_if_fail(data != NULL, 1);
fp = fopen(filename, "wt");
@@ -208,8 +211,6 @@
fprintf(fp, "alpha= %3.5f beta= %3.5f gamma= %3.5f\n", data->pbc[3] * R2D, data->pbc[4] * R2D, data->pbc[5] * R2D);
fprintf(fp, "Spacegroup information: SPGR = %-24s OPT = %i\n", data->sginfo.spacename, data->sginfo.cellchoice);
- gint total_bonds = 0;
-
for (core_iter = data->cores; core_iter; core_iter = core_iter->next)
{
core = (struct core_pak *)core_iter->data;
@@ -229,9 +230,9 @@
}
}
- gdouble * bond_strengths = g_new0(gdouble, total_bonds);
- gint * bond_to_values = g_new0(gint, total_bonds);
- gint * bond_offsets = g_new0(gint, total_bonds * 3);
+ bond_strengths = g_new0(gdouble, total_bonds);
+ bond_to_values = g_new0(gint, total_bonds);
+ bond_offsets = g_new0(gint, total_bonds * 3);
fprintf(fp, "Nr of centres of mass: %i\n", nr_primary_cores);
fprintf(fp, "Maximum connectivity: %i\n", max_bonds);
@@ -280,6 +281,8 @@
gint *bondto;
gdouble *bond_offsets;
gdouble *bond_strengths;
+
+ gint bondto_counter = 0, bond_offsets_counter = 0, total_bonds = 0;
/* checks */
g_return_val_if_fail(data != NULL, 1);
@@ -366,8 +369,6 @@
bond_offsets = g_new(gdouble, nr_bond_lines * num_gu * 15);
//bond_strengths = g_new(gdouble, nr_bond_lines * num_gu * 5);
- gint bondto_counter = 0, bond_offsets_counter = 0;
-
/* create GUs a priori */
for (n = 0; n < num_gu; ++n)
{
@@ -442,7 +443,6 @@
fgetline(fp, line);
}
- gint total_bonds = 0;
/* now we create new cores for each bond */
w = 0;
for (n = 0; n < num_gu; ++n)
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