include/statusio.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  *
  27  * To help us fund GROMACS development, we humbly ask that you cite
  28  * the papers on the package - you can find them in the top README file.
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  34  */
  35
  36 #ifndef _statusio_h
  37 #define _statusio_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #include "typedefs.h"
  44 #include "sheader.h"
  45
  46 /*
  47  * This module handles status file io. All read and write operations from
  48  * and to a status file should use this functions to be independent of the
  49  * actual file layout (text versus binary file).
  50  */
  51 #ifdef __cplusplus
  52 extern "C" {
  53 #endif
  54
  55 extern size_t wr_status(FILE *fp,int step,real t,real lambda,
  56                         t_inputrec *ir,rvec *box,rvec *vir,rvec *pres,
  57                         int natoms,rvec *x,rvec *v,rvec *f,
  58                         int nre,t_energy *e,t_topology *top);
  59 /*
  60  * Writes a complete status to the file, specified by fp. NULL pointers
  61  * indicate that this field should not be written. The function returns
  62  * the number of bytes written.
  63  */
  64
  65 extern char *rd_hstatus(FILE *fp,t_statheader *sh,int *step,real *t,
  66                         real *lambda,t_inputrec *ir,rvec *box,
  67                         rvec *vir,rvec *pres,int *natoms,
  68                         rvec *x,rvec *v,rvec *f,int *nre,t_energy *e,
  69                         t_topology *top);
  70 /*
  71  * Reads a complete status from the file, specified by fp. It uses
  72  * the status header to find the items in the file, also the file
  73  * should be positioned right for reading the first item. The function
  74  * returns the version string from the header.
  75  */
  76
  77 extern char *rd_status(FILE *fp,int *step,real *t,real *lambda,
  78                        t_inputrec *ir,rvec *box,rvec *vir,rvec *pres,
  79                        int *natoms,rvec *x,
  80                        rvec *v,rvec *f,int *nre,t_energy *e,
  81                        t_topology *top);
  82 /*
  83  * Reads a complete status from the file, specified by fp. First it
  84  * reads the header and then invokes rd_hstatus() to read the rest
  85  * of the status. It returns the version returned from rd_hstatus().
  86  */
  87
  88 extern void write_status(char *fn,int step,real t,real lambda,t_inputrec *ir,
  89                          rvec *box,rvec *vir,rvec *pres,
  90                          int natoms,rvec *x,rvec *v,rvec *f,
  91                          int nre,t_energy *e,t_topology *top);
  92 /*
  93  * Writes a complete status to the file, specified by fn. NULL pointers
  94  * indicate that this field should not be written.
  95  */
  96
  97 extern char *read_status(char *fn,int *step,real *t,real *lambda,
  98                          t_inputrec *ir,rvec *box,rvec *vir,rvec *pres,
  99                          int *natoms,rvec *x,
 100                          rvec *v,rvec *f,int *nre,t_energy *e,
 101                          t_topology *top);
 102 /*
 103  * Reads a complete status from the file, specified by fn. It returns
 104  * the version returned from rd_hstatus().
 105  */
 106
 107 extern void read_status_header(char *fn,t_statheader *header);
 108 /*
 109  * Reads a (status) header from the file, specified by fn. If
 110  * available, it returns the version string from the file, else
 111  * it returns a version string from the statusio module.
 112  */
 113
 114 #ifdef __cplusplus
 115 }
 116 #endif
 117
 118 #endif  /* _statusio_h */