include/checkpoint.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
  23  * inclusion in the official distribution, but derived work must not
  24  * be called official GROMACS. Details are found in the README & COPYING
  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.
  29  *
  30  * For more info, check our website at http://www.gromacs.org
  31  *
  32  * And Hey:
  33  * Gromacs Runs On Most of All Computer Systems
  34  */
  35
  36 #ifndef _checkpoint_h
  37 #define _checkpoint_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #include "typedefs.h"
  44 #include "gmxfio.h"
  45
  46 #ifdef __cplusplus
  47 extern "C" {
  48 #endif
  49
  50 /* Write a checkpoint to fn */
  51 extern void write_checkpoint(const char *fn,FILE *fplog,t_commrec *cr,
  52                              int eIntegrator,int simulation_part,
  53                              gmx_large_int_t step,double t,
  54                              t_state *state);
  55
  56 /* Loads a checkpoint from fn for run continuation.
  57  * Generates a fatal error on system size mismatch.
  58  * The master node reads the file
  59  * and communicates all the modified number of steps and the parallel setup,
  60  * but not the state itself.
  61  */
  62 extern void load_checkpoint(const char *fn,FILE **fplog,
  63                             t_commrec *cr,bool bPartDecomp,ivec dd_nc,
  64                             t_inputrec *ir,t_state *state,bool *bReadRNG,
  65                             bool *bReadEkin,
  66                             bool bTruncateOutputFiles);
  67
  68 /* Read the state from checkpoint file.
  69  * Arrays in state that are NULL are allocated.
  70  * If bReadRNG=TRUE a RNG state compatible with the current
  71  * number of nodes was read.
  72  */
  73 extern void read_checkpoint_state(const char *fn,int *simulation_part,
  74                                   gmx_large_int_t *step,double *t,t_state *state);
  75
  76 /* Read everything that can be stored in t_trxframe from a checkpoint file */
  77 extern void read_checkpoint_trxframe(t_fileio *fp,t_trxframe *fr);
  78
  79 /* Print the complete contents of checkpoint file fn to out */
  80 extern void list_checkpoint(const char *fn,FILE *out);
  81
  82 /* Read just the simulation 'generation' and with bAppendReq check files.
  83  * This is necessary already at the beginning of mdrun,
  84  * to be able to rename the logfile correctly.
  85  * When file appending is requested, checks which output files are present:
  86  * all present: return TRUE,
  87  * none present: return FALSE,
  88  * part present: fatal error.
  89  * When TRUE is returned, bAddPart will tell whether the simulation part
  90  * needs to be added to the output file name.
  91  */
  92 bool read_checkpoint_simulation_part(const char *filename,int *simulation_part,
  93                                      gmx_large_int_t *step,t_commrec *cr,
  94                                      bool bAppendReq,
  95                                      const char *part_suffix,bool *bAddPart);
  96
  97 #ifdef __cplusplus
  98 }
  99 #endif
 100
 101 #endif