src/gmxlib/wgms.c

   1 /*
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   3  *
   4  *                This source code is part of
   5  *
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   8  *          GROningen MAchine for Chemical Simulations
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  10  *                        VERSION 3.2.0
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  14  * check out http://www.gromacs.org for more information.
  15
  16  * This program is free software; you can redistribute it and/or
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  35  */
  36 #include <stdio.h>
  37 #include "gstat.h"
  38
  39 static int     n=0;
  40 #define FPL 10
  41
  42 void write_gms(FILE *fp,int natoms,rvec x[],matrix box)
  43 {
  44   int i,j;
  45
  46   n=0;
  47   for(i=0;(i<natoms);i++)
  48     for(j=0;(j<3);j++) {
  49       fprintf(fp,"%8.3f",x[i][j]);
  50       n++;
  51       if (n==FPL) {
  52         fprintf(fp,"\n");
  53         n=0;
  54       }
  55     }
  56   if (n != 0)
  57     fprintf(fp,"\n");
  58   if (box != NULL)
  59     fprintf(fp,"%8.3f%8.3f%8.3f\n",box[XX][XX],box[YY][YY],box[ZZ][ZZ]);
  60 }
  61
  62 void write_gms_ndx(FILE *fp,int isize,atom_id index[],rvec x[],matrix box)
  63 {
  64   int i,j;
  65
  66   n=0;
  67   for(i=0;(i<isize);i++)
  68     for(j=0;(j<3);j++) {
  69       fprintf(fp,"%8.3f",x[index[i]][j]);
  70       n++;
  71       if (n==FPL) {
  72         fprintf(fp,"\n");
  73         n=0;
  74       }
  75     }
  76   if (n != 0)
  77     fprintf(fp,"\n");
  78   if (box != NULL)
  79     fprintf(fp,"%8.3f%8.3f%8.3f\n",box[XX][XX],box[YY][YY],box[ZZ][ZZ]);
  80 }
  81