include/wgms.h

   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.
  19  *
  20  * If you want to redistribute modifications, please consider that
  21  * scientific software is very special. Version control is crucial -
  22  * bugs must be traceable. We will be happy to consider code for
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  26  *
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  34  */
  35
  36 #ifndef _wgms_h
  37 #define _wgms_h
  38
  39 #include <stdio.h>
  40 #include "typedefs.h"
  41
  42 #ifdef __cplusplus
  43 extern "C" {
  44 #endif
  45
  46 void write_gms(FILE *fp,int natoms,rvec x[],matrix box);
  47 /* Write a gromos-87 trajectory frame (10f8.3) + box size
  48  * If box == NULL it is not written
  49  */
  50
  51 void write_gms_ndx(FILE *fp,int isize,atom_id index[],
  52                           rvec x[],matrix box);
  53 /* Write a gromos-87 trajectory frame (10f8.3) + box size for
  54  * a subset of the atoms.
  55  * If box == NULL it is not written
  56  */
  57
  58 #ifdef __cplusplus
  59 }
  60 #endif
  61
  62 #endif