display_atom_data.c

   1 /*
   2  * code to display atom data
   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> <nr1> <nr2> ... \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         int i;
  33         int nr;
  34         t_atom *atom;
  35         double off;
  36         double lc;
  37
  38         if(argc<2) {
  39                 usage(argv[0]);
  40                 return -1;
  41         }
  42
  43         memset(&moldyn,0,sizeof(t_moldyn));
  44
  45         printf("[search bonds] reading save file ...\n");
  46         ret=moldyn_read_save_file(&moldyn,argv[1]);
  47         if(ret) {
  48                 printf("[search bonds] exit!\n");
  49                 return ret;
  50         }
  51
  52         /* todo: guessing offset/lc */
  53         lc=ALBE_LC_SI;
  54         off=0.125*lc-0.5*lc;
  55
  56         for(i=2;i<argc;i++) {
  57
  58                 nr=atoi(argv[i]);
  59                 atom=&(moldyn.atom[nr]);
  60                 printf("\n## atom %d ##\n",nr);
  61                 printf("    r        r0         r-o      ");
  62                 printf("r0-o       dr         r-o [lc]\n");
  63                 printf("    -----------------------------");
  64                 printf("------------------------------\n");
  65                 printf(" x: %f %f | %f %f | %f | %f\n",
  66                        atom->r.x,atom->r_0.x,atom->r.x-off,atom->r_0.x-off,
  67                        atom->r.x-atom->r_0.x,(atom->r.x-off)/lc);
  68                 printf(" y: %f %f | %f %f | %f | %f\n",
  69                        atom->r.y,atom->r_0.y,atom->r.y-off,atom->r_0.y-off,
  70                        atom->r.y-atom->r_0.y,(atom->r.y-off)/lc);
  71                 printf(" z: %f %f | %f %f | %f | %f\n",
  72                        atom->r.z,atom->r_0.z,atom->r.z-off,atom->r_0.z-off,
  73                        atom->r.z-atom->r_0.z,(atom->r.z-off)/lc);
  74
  75         }
  76
  77         moldyn_free_save_file(&moldyn);
  78
  79         return 0;
  80 }