src/gmxlib/wgms.c

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   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
  17  * as published by the Free Software Foundation; either version 2
  18  * of the License, or (at your option) any later version.
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  20  * If you want to redistribute modifications, please consider that
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  33  * GROningen Mixture of Alchemy and Childrens' Stories
  34  */
  35 #ifdef HAVE_CONFIG_H
  36 #include <config.h>
  37 #endif
  38
  39 #include <stdio.h>
  40 #include "gstat.h"
  41
  42 static int     n=0;
  43 #define FPL 10
  44
  45 void write_gms(FILE *fp,int natoms,rvec x[],matrix box)
  46 {
  47   int i,j;
  48
  49   n=0;
  50   for(i=0;(i<natoms);i++)
  51     for(j=0;(j<3);j++) {
  52       fprintf(fp,"%8.3f",x[i][j]);
  53       n++;
  54       if (n==FPL) {
  55         fprintf(fp,"\n");
  56         n=0;
  57       }
  58     }
  59   if (n != 0)
  60     fprintf(fp,"\n");
  61   if (box != NULL)
  62     fprintf(fp,"%8.3f%8.3f%8.3f\n",box[XX][XX],box[YY][YY],box[ZZ][ZZ]);
  63 }
  64
  65 void write_gms_ndx(FILE *fp,int isize,atom_id index[],rvec x[],matrix box)
  66 {
  67   int i,j;
  68
  69   n=0;
  70   for(i=0;(i<isize);i++)
  71     for(j=0;(j<3);j++) {
  72       fprintf(fp,"%8.3f",x[index[i]][j]);
  73       n++;
  74       if (n==FPL) {
  75         fprintf(fp,"\n");
  76         n=0;
  77       }
  78     }
  79   if (n != 0)
  80     fprintf(fp,"\n");
  81   if (box != NULL)
  82     fprintf(fp,"%8.3f%8.3f%8.3f\n",box[XX][XX],box[YY][YY],box[ZZ][ZZ]);
  83 }
  84