bond_analyze.c

   1 /*
   2  * bonding analyzation code
   3  *
   4  * author: frank.zirkelbach@physik.uni-augsburg.de
   5  *
   6  */
   7
   8 #define _GNU_SOURCE
   9 #include <stdio.h>
  10 //#include <stdlib.h>
  11 //#include <unistd.h>
  12 //#include <string.h>
  13 //#include <sys/types.h>
  14 //#include <sys/stat.h>
  15 //#include <fcntl.h>
  16
  17 #include "moldyn.h"
  18
  19 int usage(char *prog) {
  20
  21         printf("\nusage:\n");
  22         printf("  %s <save file>\n\n",prog);
  23
  24         return -1;
  25 }
  26
  27 int main(int argc,char **argv) {
  28
  29         t_moldyn moldyn;
  30         int ret;
  31         double quality;
  32
  33         if(argc!=2) {
  34                 usage(argv[0]);
  35                 return -1;
  36         }
  37
  38         memset(&moldyn,0,sizeof(t_moldyn));
  39
  40         printf("[bond analyze] reading save file ...\n");
  41         ret=moldyn_read_save_file(&moldyn,argv[1]);
  42         if(ret) {
  43                 printf("[bond analyze] exit!\n");
  44                 return ret;
  45         }
  46
  47         bond_analyze(&moldyn,&quality);
  48
  49         printf("[bond analyze] quality = %f\n",quality);
  50
  51         moldyn_free_save_file(&moldyn);
  52
  53         return 0;
  54 }