src/gmxlib/wgms.c

   1 /*
   2  *
   3  *                This source code is part of
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   7  *          GROningen MAchine for Chemical Simulations
   8  *
   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
  16  * modify it under the terms of the GNU General Public License
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  34  */
  35 #ifdef HAVE_CONFIG_H
  36 #include <config.h>
  37 #endif
  38
  39 #include <stdio.h>
  40 #include "gstat.h"
  41 #include "wgms.h"
  42
  43 static int     n=0;
  44 #define FPL 10
  45
  46 void write_gms(FILE *fp,int natoms,rvec x[],matrix box)
  47 {
  48   int i,j;
  49
  50   n=0;
  51   for(i=0;(i<natoms);i++)
  52     for(j=0;(j<3);j++) {
  53       fprintf(fp,"%8.3f",x[i][j]);
  54       n++;
  55       if (n==FPL) {
  56         fprintf(fp,"\n");
  57         n=0;
  58       }
  59     }
  60   if (n != 0)
  61     fprintf(fp,"\n");
  62   if (box != NULL)
  63     fprintf(fp,"%8.3f%8.3f%8.3f\n",box[XX][XX],box[YY][YY],box[ZZ][ZZ]);
  64 }
  65
  66 void write_gms_ndx(FILE *fp,int isize,atom_id index[],rvec x[],matrix box)
  67 {
  68   int i,j;
  69
  70   n=0;
  71   for(i=0;(i<isize);i++)
  72     for(j=0;(j<3);j++) {
  73       fprintf(fp,"%8.3f",x[index[i]][j]);
  74       n++;
  75       if (n==FPL) {
  76         fprintf(fp,"\n");
  77         n=0;
  78       }
  79     }
  80   if (n != 0)
  81     fprintf(fp,"\n");
  82   if (box != NULL)
  83     fprintf(fp,"%8.3f%8.3f%8.3f\n",box[XX][XX],box[YY][YY],box[ZZ][ZZ]);
  84 }
  85