include/statusio.h

   1 /*
   2  * $Id$
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  *          GROningen MAchine for Chemical Simulations
   9  *
  10  *                        VERSION 3.1
  11  * Copyright (c) 1991-2001, University of Groningen, The Netherlands
  12  * This program is free software; you can redistribute it and/or
  13  * modify it under the terms of the GNU General Public License
  14  * as published by the Free Software Foundation; either version 2
  15  * of the License, or (at your option) any later version.
  16  *
  17  * If you want to redistribute modifications, please consider that
  18  * scientific software is very special. Version control is crucial -
  19  * bugs must be traceable. We will be happy to consider code for
  20  * inclusion in the official distribution, but derived work must not
  21  * be called official GROMACS. Details are found in the README & COPYING
  22  * files - if they are missing, get the official version at www.gromacs.org.
  23  *
  24  * To help us fund GROMACS development, we humbly ask that you cite
  25  * the papers on the package - you can find them in the top README file.
  26  *
  27  * For more info, check our website at http://www.gromacs.org
  28  *
  29  * And Hey:
  30  * Getting the Right Output Means no Artefacts in Calculating Stuff
  31  */
  32
  33 #ifndef _statusio_h
  34 #define _statusio_h
  35
  36 static char *SRCID_statusio_h = "$Id$";
  37 #ifdef HAVE_CONFIG_H
  38 #include <config.h>
  39 #endif
  40
  41 #ifdef HAVE_IDENT
  42 #ident  "@(#) statusio.h 1.46 2/2/97"
  43 #endif /* HAVE_IDENT */
  44
  45 #include "typedefs.h"
  46 #include "sheader.h"
  47
  48 /*
  49  * This module handles status file io. All read and write operations from
  50  * and to a status file should use this functions to be independent of the
  51  * actual file layout (text versus binary file).
  52  */
  53 #ifdef CPLUSPLUS
  54 extern "C" {
  55 #endif
  56
  57 extern size_t wr_status(FILE *fp,int step,real t,real lambda,
  58                         t_inputrec *ir,rvec *box,rvec *vir,rvec *pres,
  59                         int natoms,rvec *x,rvec *v,rvec *f,
  60                         int nre,t_energy *e,t_topology *top);
  61 /*
  62  * Writes a complete status to the file, specified by fp. NULL pointers
  63  * indicate that this field should not be written. The function returns
  64  * the number of bytes written.
  65  */
  66
  67 extern char *rd_hstatus(FILE *fp,t_statheader *sh,int *step,real *t,
  68                         real *lambda,t_inputrec *ir,rvec *box,
  69                         rvec *vir,rvec *pres,int *natoms,
  70                         rvec *x,rvec *v,rvec *f,int *nre,t_energy *e,
  71                         t_topology *top);
  72 /*
  73  * Reads a complete status from the file, specified by fp. It uses
  74  * the status header to find the items in the file, also the file
  75  * should be positioned right for reading the first item. The function
  76  * returns the version string from the header.
  77  */
  78
  79 extern char *rd_status(FILE *fp,int *step,real *t,real *lambda,
  80                        t_inputrec *ir,rvec *box,rvec *vir,rvec *pres,
  81                        int *natoms,rvec *x,
  82                        rvec *v,rvec *f,int *nre,t_energy *e,
  83                        t_topology *top);
  84 /*
  85  * Reads a complete status from the file, specified by fp. First it
  86  * reads the header and then invokes rd_hstatus() to read the rest
  87  * of the status. It returns the version returned from rd_hstatus().
  88  */
  89
  90 extern void write_status(char *fn,int step,real t,real lambda,t_inputrec *ir,
  91                          rvec *box,rvec *vir,rvec *pres,
  92                          int natoms,rvec *x,rvec *v,rvec *f,
  93                          int nre,t_energy *e,t_topology *top);
  94 /*
  95  * Writes a complete status to the file, specified by fn. NULL pointers
  96  * indicate that this field should not be written.
  97  */
  98
  99 extern char *read_status(char *fn,int *step,real *t,real *lambda,
 100                          t_inputrec *ir,rvec *box,rvec *vir,rvec *pres,
 101                          int *natoms,rvec *x,
 102                          rvec *v,rvec *f,int *nre,t_energy *e,
 103                          t_topology *top);
 104 /*
 105  * Reads a complete status from the file, specified by fn. It returns
 106  * the version returned from rd_hstatus().
 107  */
 108
 109 extern void read_status_header(char *fn,t_statheader *header);
 110 /*
 111  * Reads a (status) header from the file, specified by fn. If
 112  * available, it returns the version string from the file, else
 113  * it returns a version string from the statusio module.
 114  */
 115
 116 #ifdef CPLUSPLUS
 117 }
 118 #endif
 119
 120 #endif  /* _statusio_h */