src/gmxlib/wgms.c

   1 /*
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  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <stdio.h>
  43 #include "gstat.h"
  44 #include "wgms.h"
  45
  46 /*static int     n=0;*/
  47 #define FPL 10
  48
  49 void write_gms(FILE *fp,int natoms,rvec x[],matrix box)
  50 {
  51   int i,j,n;
  52
  53   n=0;
  54   for(i=0;(i<natoms);i++)
  55     for(j=0;(j<3);j++) {
  56       fprintf(fp,"%8.3f",x[i][j]);
  57       n++;
  58       if (n==FPL) {
  59         fprintf(fp,"\n");
  60         n=0;
  61       }
  62     }
  63   if (n != 0)
  64     fprintf(fp,"\n");
  65   if (box != NULL)
  66     fprintf(fp,"%8.3f%8.3f%8.3f\n",box[XX][XX],box[YY][YY],box[ZZ][ZZ]);
  67 }
  68
  69 void write_gms_ndx(FILE *fp,int isize,atom_id index[],rvec x[],matrix box)
  70 {
  71   int i,j,n;
  72
  73   n=0;
  74   for(i=0;(i<isize);i++)
  75     for(j=0;(j<3);j++) {
  76       fprintf(fp,"%8.3f",x[index[i]][j]);
  77       n++;
  78       if (n==FPL) {
  79         fprintf(fp,"\n");
  80         n=0;
  81       }
  82     }
  83   if (n != 0)
  84     fprintf(fp,"\n");
  85   if (box != NULL)
  86     fprintf(fp,"%8.3f%8.3f%8.3f\n",box[XX][XX],box[YY][YY],box[ZZ][ZZ]);
  87 }
  88