+ added CMakeLists.txt

+ added headers + added library 'add_main.c' + some optimization
2025-07-14 22:35:51 +00:00 · 2013-07-22 06:06:01 +04:00
parent 2057208ef6
commit 51d31d0a2f
22 changed files with 347 additions and 210 deletions
--- a/statgen/add_main.c
+++ b/statgen/add_main.c
@ -0,0 +1,85 @@
+/* Additional library for main.c (statgen)
+ */
+
+#include <stdio.h>
+
+
+int error_checking (const float *cell, const int from, const char *input, 
+                    const int max_depth, const int num_of_inter, const char *output, 
+                    const int to, const int type_inter)
+{
+  if ((type_inter == 0) || (type_inter > 4))
+    return 11;
+  if ((cell[0] == 0.0) || (cell[1] == 0.0) || (cell[2] == 0.0))
+    return 12;
+  if ((to == -1) || (from == -1))
+    return 13;
+  if (num_of_inter == 0)
+    return 14;
+  if (input[0] == '#')
+    return 15;
+  if (output[0] == '#')
+    return 16;
+  if ((max_depth < 3) && (max_depth != 0))
+    return 19;
+  
+  return 0;
+}
+
+
+int printing_head (const char *output, const int log, const int quiet, 
+                   const char *input, const int from, const int to, const float *cell, 
+                   const int type_inter, const int *label_atom, 
+                   const int num_of_inter, const float *crit, const int max_depth)
+{
+  int i, j;
+  FILE *f_out;
+  
+  f_out = fopen (output, "w");
+  fprintf (f_out, "statgen ::: V.1.0.0 ::: 2013-07-17\n\n");
+  fprintf (f_out, "CONFIGURATION\n");
+  
+  fprintf (f_out, "LOG=%i\nQUIET=%i\n", log, quiet);
+  fprintf (f_out, "MASK=%s\nFIRST=%i\nLAST=%i\n", input, from, to);
+  fprintf (f_out, "CELL=%.4f,%.4f,%.4f\n", cell[0], cell[1], cell[2]);
+  fprintf (f_out, "ATOMS=%i", label_atom[0]);
+  for (i=1; i<type_inter; i++)
+    fprintf (f_out, ",%i", label_atom[i]);
+  fprintf (f_out, "\n");
+  for (i=0; i<num_of_inter; i++)
+  {
+    fprintf (f_out, "INTERACTION=");
+    for (j=0; j<16; j++)
+      if ((crit[16*i+j] != 0.0) && 
+        ((j != 4) && (j != 8) && (j != 9) && (j != 12) && (j != 13) && (j != 14)))
+        fprintf (f_out, "%i-%i:%4.2f,", j/4, j%4, crit[16*i+j]);
+    fprintf (f_out, "\n");
+  }
+  fprintf (f_out, "ISOMORPHISM=%i\n", max_depth);
+  
+  fprintf (f_out, "END\n\n");
+  fclose (f_out);
+  
+  return 0;
+}
+
+
+int set_defaults (float *cell, int *from, char *input, int *log, int *max_depth, 
+                  int *num_of_inter, char *output, int *to, int *type_inter, int *quiet)
+{
+  int i;
+  
+  for (i=0; i<3; i++)
+    cell[i] = 0.0;
+  *from = -1;
+  input[0] = '#';
+  *log = 0;
+  *max_depth = 0;
+  *num_of_inter = 0;
+  output[0] = '#';
+  *to = -1;
+  *type_inter = 0;
+  *quiet = 0;
+  
+  return 0;
+}