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 #include "potentials/albe.h"
  19
  20 int usage(char *prog) {
  21
  22         printf("\nusage:\n");
  23         printf("  %s <save file>\n\n",prog);
  24
  25         return -1;
  26 }
  27
  28 int main(int argc,char **argv) {
  29
  30         t_moldyn moldyn;
  31         int ret;
  32         double quality[2];
  33
  34         if(argc!=2) {
  35                 usage(argv[0]);
  36                 return -1;
  37         }
  38
  39         memset(&moldyn,0,sizeof(t_moldyn));
  40
  41         printf("[bond analyze] reading save file ...\n");
  42         ret=moldyn_read_save_file(&moldyn,argv[1]);
  43         if(ret) {
  44                 printf("[bond analyze] exit!\n");
  45                 return ret;
  46         }
  47
  48         /* potential setting */
  49         set_potential(&moldyn,MOLDYN_POTENTIAL_AM);
  50         albe_mult_set_params(&moldyn,SI,C);
  51
  52         /* link cell init */
  53         link_cell_init(&moldyn,VERBOSE);
  54
  55         /* analyzing ... */
  56         bond_analyze(&moldyn,quality);
  57
  58         printf("[bond analyze] t: %f | quality = %f | %f | %d\n",
  59                moldyn.time,quality[0],quality[1],moldyn.count);
  60
  61         moldyn_free_save_file(&moldyn);
  62
  63         return 0;
  64 }