f3d1535df5
PR: ports/105035 Submitted by: KATO Tsuguru <tkato432@yahoo.com> Sponsored by: FreeBSD Bug-a-thon #2
69 lines
2.2 KiB
C
69 lines
2.2 KiB
C
--- file_cgf.c.orig Thu Nov 24 13:58:48 2005
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+++ file_cgf.c Thu Nov 2 00:10:25 2006
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@@ -188,7 +188,7 @@
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GSList *core_iter, *bond_iter;//,
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GSList *primary_cores = NULL;
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FILE *fp;
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- gint nr_primary_cores = 0, max_bonds = 0, bond_counter = 0, num_tokens = 0, offset_counter = 0;
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+ gint nr_primary_cores = 0, max_bonds = 0, bond_counter = 0, num_tokens = 0, offset_counter = 0, total_bonds = 0;
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gint *nr_bonds = g_new(gint, g_slist_length(data->cores));
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@@ -197,6 +197,9 @@
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gchar **buff;
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+ gdouble *bond_strengths;
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+ gint *bond_to_values, *bond_offsets;
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+
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/* checks and open file */
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g_return_val_if_fail(data != NULL, 1);
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fp = fopen(filename, "wt");
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@@ -208,8 +211,6 @@
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fprintf(fp, "alpha= %3.5f beta= %3.5f gamma= %3.5f\n", data->pbc[3] * R2D, data->pbc[4] * R2D, data->pbc[5] * R2D);
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fprintf(fp, "Spacegroup information: SPGR = %-24s OPT = %i\n", data->sginfo.spacename, data->sginfo.cellchoice);
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- gint total_bonds = 0;
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-
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for (core_iter = data->cores; core_iter; core_iter = core_iter->next)
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{
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core = (struct core_pak *)core_iter->data;
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@@ -229,9 +230,9 @@
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}
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}
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- gdouble * bond_strengths = g_new0(gdouble, total_bonds);
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- gint * bond_to_values = g_new0(gint, total_bonds);
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- gint * bond_offsets = g_new0(gint, total_bonds * 3);
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+ bond_strengths = g_new0(gdouble, total_bonds);
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+ bond_to_values = g_new0(gint, total_bonds);
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+ bond_offsets = g_new0(gint, total_bonds * 3);
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fprintf(fp, "Nr of centres of mass: %i\n", nr_primary_cores);
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fprintf(fp, "Maximum connectivity: %i\n", max_bonds);
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@@ -280,6 +281,8 @@
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gint *bondto;
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gdouble *bond_offsets;
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gdouble *bond_strengths;
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+
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+ gint bondto_counter = 0, bond_offsets_counter = 0, total_bonds = 0;
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/* checks */
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g_return_val_if_fail(data != NULL, 1);
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@@ -366,8 +369,6 @@
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bond_offsets = g_new(gdouble, nr_bond_lines * num_gu * 15);
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//bond_strengths = g_new(gdouble, nr_bond_lines * num_gu * 5);
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- gint bondto_counter = 0, bond_offsets_counter = 0;
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-
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/* create GUs a priori */
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for (n = 0; n < num_gu; ++n)
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{
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@@ -442,7 +443,6 @@
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fgetline(fp, line);
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}
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- gint total_bonds = 0;
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/* now we create new cores for each bond */
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w = 0;
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for (n = 0; n < num_gu; ++n)
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