search_bonds.c

   1 /*
   2  * code searching for special types of bonds
   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 typedef struct s_data {
  21         double pm,len;
  22         u8 type;
  23 } t_data;
  24
  25 int usage(char *prog) {
  26
  27         printf("\nusage:\n");
  28         printf("  %s <file> <type> <bondlen> <+->\n",prog);
  29         printf("    type: a - 0-0 bond\n");
  30         printf("    type: b - 1-1 bond\n");
  31         printf("    type: c - 0-1 / 1-0  bond\n\n");
  32
  33         return -1;
  34 }
  35
  36 int process(t_moldyn *moldyn,t_atom *ai,t_atom *aj,void *ptr,u8 bc) {
  37
  38         t_3dvec dist;
  39         double d;
  40         t_data *data;
  41
  42         data=ptr;
  43
  44         if(aj<ai)
  45                 return 0;
  46
  47         switch(data->type) {
  48                 case 'a':
  49                         if(ai->brand!=0)
  50                                 return 0;
  51                         if(aj->brand!=0)
  52                                 return 0;
  53
  54                         break;
  55                 case 'b':
  56                         if(ai->brand!=1)
  57                                 return 0;
  58                         if(aj->brand!=1)
  59                                 return 0;
  60                         break;
  61                 default:
  62                         if(ai->brand==aj->brand)
  63                                 return 0;
  64                         break;
  65         }
  66
  67         v3_sub(&dist,&(ai->r),&(aj->r));
  68         check_per_bound(moldyn,&dist);
  69         d=v3_norm(&dist);
  70
  71         if((d<=data->len+data->pm)&(d>=data->len-data->pm))
  72                 printf(" # atoms %d/%d %d/%d - %f\n",
  73                        ai->tag,ai->brand,
  74                        aj->tag,aj->brand,d);
  75
  76         return 0;
  77 }
  78
  79 int main(int argc,char **argv) {
  80
  81         t_moldyn moldyn;
  82         int ret;
  83         t_data data;
  84
  85         if(argc!=5) {
  86                 usage(argv[0]);
  87                 return -1;
  88         }
  89
  90         data.type=argv[2][0];
  91         data.len=atof(argv[3]);
  92         data.pm=atof(argv[4]);
  93
  94         memset(&moldyn,0,sizeof(t_moldyn));
  95
  96         printf("[search bonds] reading save file ...\n");
  97         ret=moldyn_read_save_file(&moldyn,argv[1]);
  98         if(ret) {
  99                 printf("[search bonds] exit!\n");
 100                 return ret;
 101         }
 102
 103         /* link cell init */
 104         moldyn.cutoff=data.len+data.pm;
 105         link_cell_init(&moldyn,VERBOSE);
 106
 107         process_2b_bonds(&moldyn,&data,process);
 108
 109         /* analyzing ... */
 110         link_cell_shutdown(&moldyn);
 111
 112         moldyn_free_save_file(&moldyn);
 113
 114         return 0;
 115 }