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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  25  * files - if they are missing, get the official version at www.gromacs.org.
  26  *
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  34  */
  35
  36 #ifndef _wgms_h
  37 #define _wgms_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #include <stdio.h>
  44 #include "typedefs.h"
  45
  46 #ifdef __cplusplus
  47 extern "C" {
  48 #endif
  49
  50 extern void write_gms(FILE *fp,int natoms,rvec x[],matrix box);
  51 /* Write a gromos-87 trajectory frame (10f8.3) + box size
  52  * If box == NULL it is not written
  53  */
  54
  55 extern void write_gms_ndx(FILE *fp,int isize,atom_id index[],
  56                           rvec x[],matrix box);
  57 /* Write a gromos-87 trajectory frame (10f8.3) + box size for
  58  * a subset of the atoms.
  59  * If box == NULL it is not written
  60  */
  61
  62 #ifdef __cplusplus
  63 }
  64 #endif
  65
  66 #endif