start moving to another architecture

mathmech/statgen/src/add_main.c

@@ -0,0 +1,194 @@
+/**
+ * @file
+ */
+
+#include <stdio.h>
+
+#include <mathmech/messages.h>
+
+
+/**
+ * @fn error_checking
+ */
+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)
+/**
+ * @brief function that checks errors in input variables
+ * @code
+ * error_checking (cell, from, input, max_depth, num_of_inter, output, to, 
+ *                 type_inter);
+ * @endcode
+ * 
+ * @param cell            massive of cell size
+ * @param from            first trajectory step
+ * @param input           mask of trajectory files
+ * @param max_depth       max depth for check cycles in graph analyze
+ * @param num_of_inter    number of different interactions
+ * @param output          output file name
+ * @param to              last trajectory step
+ * @param type_inter      number of atoms for interactions
+ * 
+ * @return 11             - error in 'type_inter'
+ * @return 12             - error in 'cell'
+ * @return 13             - error in 'to' or 'from'
+ * @return 14             - error in 'num_of_inter'
+ * @return 15             - error in 'input'
+ * @return 16             - error in 'output'
+ * @return 19             - error in 'max_depth'
+ * @return 0              - exit without errors
+ */
+{
+  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;
+}
+
+
+/**
+ * @fn printing_head
+ */
+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)
+/**
+ * @brief function that prints header in output file
+ * @code
+ * printing_head (output, log, quiet, input, from, to, cell, type_inter, label_atom, 
+ *                num_of_inter, crit, max_depth);
+ * @endcode
+ * 
+ * @param output          output file nams
+ * @param log             status of log-mode
+ * @param quiet           status of quiet-mode
+ * @param input           mask of trajectory files
+ * @param from            first trajectory step
+ * @param to              last trajectory step
+ * @param cell            massive of cell size
+ * @param type_inter      number of atoms for interactions
+ * @param label_atom      massive of atom types for interactions
+ * @param num_of_inter    number of different interactions
+ * @param crit            massive of criteria
+ * @param max_depth       maximum depth for check cycles in graph analyze
+ * 
+ * @return 0              - exit without errors
+ */
+{
+  int i, j;
+  FILE *f_out;
+  
+  f_out = fopen (output, "w");
+  fprintf (f_out, "statgen ::: V.1.1.1\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;
+}
+
+
+/**
+ * @fn print_message
+ */
+int print_message (const int quiet, FILE *std_output, const int log, FILE *f_log, 
+                   const int mode, const char *str)
+/**
+ * @brief function that prints message in log and stdout
+ * @code
+ * print_message (quiet, stdout, log, f_log, 0, str);
+ * @endcode
+ * 
+ * @param quiet           status of quiet-mode
+ * @param std_output      stdout
+ * @param log             status of log-mode
+ * @param f_log           log file
+ * @param mode            number of message in "messages.c"
+ * @param str             additional text in message
+ * 
+ * @return 0              - exit without errors
+ */
+{
+  if ((quiet != 1) && (std_output != stderr))
+    message (0, mode, str, std_output);
+  if (log == 1)
+    message (1, mode, str, f_log);
+  
+  return 0;
+}
+
+
+/**
+ * @fn set_defaults
+ */
+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)
+/**
+ * @brief function that sets default values of variables
+ * @code
+ * set_defaults (cell, &from, input, &log, &max_depth, &num_of_inter, output, &to, 
+ *               &type_inter, &quiet);
+ * @endcode
+ * 
+ * @param cell            massive of cell size
+ * @param from            first trajectory step
+ * @param input           mask of trajectory files
+ * @param log             status of log-mode
+ * @param max_depth       maximum depth for check cycles in graph analyze
+ * @param num_of_inter    number of different interactions
+ * @param output          output file name
+ * @param to              last trajectory step
+ * @param type_inter      number of atoms for interactions
+ * @param quiet           status of quiet-mode
+ * 
+ * @return 0              - exit without errors
+ */
+{
+  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;
+}