include/gmxfio.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 _gmxfio_h
  37 #define _gmxfio_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #include <stdio.h>
  44 #include "sysstuff.h"
  45 #include "typedefs.h"
  46 #include "xdrf.h"
  47
  48 /* Highest number of open input/output files. This is usually limited to 1024 by the OS, anyway. */
  49 #define GMX_MAXFILES    1024
  50
  51 /* Enumerated for different items in files */
  52 enum { eitemHEADER, eitemIR, eitemBOX,
  53        eitemTOP, eitemX, eitemV, eitemF, eitemNR };
  54
  55 /* Enumerated for data types in files */
  56 enum { eioREAL, eioDOUBLE, eioINT, eioGMX_STEP_T,
  57        eioUCHAR, eioNUCHAR, eioUSHORT,
  58        eioRVEC, eioNRVEC, eioIVEC, eioSTRING, eioNR };
  59
  60 /* Functions for reading and writing data */
  61 typedef bool do_func(void *item,int nitem,int eio,
  62                      const char *desc,const char *srcfile,int line);
  63
  64 /* Global variables defined in gmxfio.h */
  65 extern do_func *do_read;
  66 extern do_func *do_write;
  67 extern const char *itemstr[eitemNR];
  68 extern const char *comment_str[eitemNR];
  69
  70 /********************************************************
  71  * Open and Close
  72  ********************************************************/
  73
  74 int
  75 gmx_fio_open(const char *fn,const char *mode);
  76 /* Open a new file for reading or writing.
  77  * The file type will be deduced from the file name.
  78  * If fn is NULL, stdin / stdout will be used for Ascii I/O (TPA type)
  79  * mode may be "r", "w", or "a". You should append a "b" to the mode
  80  * if you are writing a binary file, but the routine will also
  81  * doublecheck it and try to do it if you forgot. This has no effect on
  82  * unix, but is important on windows.
  83  */
  84
  85 int
  86 gmx_fio_close(int fp);
  87 /* Close the file corresponding to fp (if not stdio)
  88  * The routine will exit when an invalid fio is handled.
  89  * Returns 0 on success.
  90  */
  91
  92 void
  93 gmx_fio_select(int fp);
  94 /* This routine sets the global variables do_read and do_write
  95  * to point to the correct routines for fp.
  96  */
  97
  98 /********************************************************
  99  * Change properties of the open file
 100  ********************************************************/
 101
 102 extern void gmx_fio_setprecision(int fio,bool bDouble);
 103 /* Select the floating point precision for reading and writing files */
 104
 105 extern char *gmx_fio_getname(int fio);
 106 /* Return the filename corresponding to the fio index */
 107
 108 extern int gmx_fio_getftp(int fio);
 109 /* Return the filetype corresponding to the fio index */
 110
 111 extern void gmx_fio_setftp_fio(int fio,int ftp);
 112 /* And set it */
 113
 114 extern void gmx_fio_setdebug(int fio,bool bDebug);
 115 /* Set the debug mode */
 116
 117 extern bool gmx_fio_getdebug(int fio);
 118 /* Return  whether debug mode is on in fio  */
 119
 120 extern bool gmx_fio_getread(int fio);
 121 /* Return  whether read mode is on in fio  */
 122
 123 /***************************************************
 124  * FILE Operations
 125  ***************************************************/
 126
 127 extern void gmx_fio_rewind(int fio);
 128 /* Rewind the tpa file in fio */
 129
 130 int
 131 gmx_fio_flush(int fio);
 132 /* Flush the fio, returns 0 on success */
 133
 134 extern off_t gmx_fio_ftell(int fio);
 135 /* Return file position if possible */
 136
 137 extern void gmx_fio_seek(int fio,off_t fpos);
 138 /* Set file position if possible, quit otherwise */
 139
 140 extern FILE *gmx_fio_getfp(int fio);
 141 /* Return the file pointer itself */
 142
 143 extern XDR *gmx_fio_getxdr(int fio);
 144 /* Return the file pointer itself */
 145
 146 /* Open a file, return a stream, record the entry in internal FIO object */
 147 FILE *
 148 gmx_fio_fopen(const char *fn,const char *mode);
 149
 150 /* Close a file previously opened with gmx_fio_fopen.
 151  * Do not mix these calls with standard fopen/fclose ones!
 152  * Returns 0 on success.
 153  */
 154 int
 155 gmx_fio_fclose(FILE *fp);
 156
 157 /* Element with information about position in a currently open file.
 158  * off_t should be defined by autoconf if your system does not have it.
 159  * If you do not have it on some other platform you do not have largefile support
 160  * at all, and you can define it to int (or better, find out how to enable large files).
 161  */
 162 typedef struct
 163 {
 164         char      filename[STRLEN];
 165         off_t     offset;
 166 }
 167 gmx_file_position_t;
 168
 169
 170
 171 /*
 172  * Return the name and file pointer positions for all currently open
 173  * output files. This is used for saving in the checkpoint files, so we
 174  * can truncate output files upon restart-with-appending.
 175  *
 176  * For the first argument you should use a pointer, which will be set to
 177  * point to a list of open files.
 178  */
 179 int
 180 gmx_fio_get_output_file_positions (gmx_file_position_t ** outputfiles,
 181                                                                    int *                  nfiles );
 182
 183
 184 extern int
 185 xtc_seek_frame(int frame, int fio, int natoms);
 186
 187 extern int
 188 xtc_seek_time(real time, int fio, int natoms);
 189
 190
 191 extern void set_comment(const char *comment);
 192 /* Add this to the comment string for debugging */
 193
 194 extern void unset_comment(void);
 195 /* Remove previously set comment */
 196
 197
 198 /********************************************************
 199  * Dirty C macros... Try this in FORTRAN
 200  * (Oh, and you can do structured programming in C too)
 201  *********************************************************/
 202 #define do_real(item)         (bRead ?\
 203   do_read ((void *)&(item),1,eioREAL,(#item),__FILE__,__LINE__) : \
 204   do_write((void *)&(item),1,eioREAL,(#item),__FILE__,__LINE__))
 205
 206 #define do_double(item)         (bRead ?                                  \
 207   do_read ((void *)&(item),1,eioDOUBLE,(#item),__FILE__,__LINE__) : \
 208   do_write((void *)&(item),1,eioDOUBLE,(#item),__FILE__,__LINE__))
 209
 210 #define do_int(item)          (bRead ?\
 211   do_read ((void *)&(item),1,eioINT,(#item),__FILE__,__LINE__) :\
 212   do_write((void *)&(item),1,eioINT,(#item),__FILE__,__LINE__))
 213
 214 #define do_gmx_step_t(item)          (bRead ?                   \
 215   do_read ((void *)&(item),1,eioGMX_STEP_T,(#item),__FILE__,__LINE__) :\
 216   do_write((void *)&(item),1,eioGMX_STEP_T,(#item),__FILE__,__LINE__))
 217
 218 #define do_uchar(item)        (bRead ?\
 219   do_read ((void *)&(item),1,eioUCHAR,(#item),__FILE__,__LINE__) :\
 220   do_write((void *)&(item),1,eioUCHAR,(#item),__FILE__,__LINE__))
 221
 222 #define do_nuchar(item,n)     (bRead ?\
 223   do_read ((void *)(item),n,eioNUCHAR,(#item),__FILE__,__LINE__) :\
 224   do_write((void *)(item),n,eioNUCHAR,(#item),__FILE__,__LINE__))
 225
 226 #define do_ushort(item)          (bRead ?\
 227   do_read ((void *)&(item),1,eioUSHORT,(#item),__FILE__,__LINE__) :\
 228   do_write((void *)&(item),1,eioUSHORT,(#item),__FILE__,__LINE__))
 229
 230 #define do_rvec(item)         (bRead ?\
 231   do_read ((void *)(item),1,eioRVEC,(#item),__FILE__,__LINE__) :\
 232   do_write((void *)(item),1,eioRVEC,(#item),__FILE__,__LINE__))
 233
 234 #define do_ivec(item)         (bRead ?\
 235   do_read ((void *)(item),1,eioIVEC,(#item),__FILE__,__LINE__) :\
 236   do_write((void *)(item),1,eioIVEC,(#item),__FILE__,__LINE__))
 237
 238 #define do_string(item)       (bRead ?\
 239   do_read ((void *)(item),1,eioSTRING,(#item),__FILE__,__LINE__) :\
 240   do_write((void *)(item),1,eioSTRING,(#item),__FILE__,__LINE__))
 241
 242 #define ndo_real(item,n,bOK) {\
 243   bOK=TRUE;\
 244   for(i=0; (i<n); i++) {\
 245     char buf[128];\
 246     sprintf(buf,"%s[%d]",#item,i);\
 247     bOK = bOK && (bRead ?\
 248       do_read ((void *)&((item)[i]),1,eioREAL,buf,__FILE__,__LINE__):\
 249       do_write((void *)&(item[i]),1,eioREAL,buf,__FILE__,__LINE__));\
 250   }\
 251 }
 252
 253 #define ndo_double(item,n,bOK) {\
 254   bOK=TRUE;\
 255   for(i=0; (i<n); i++) {\
 256     char buf[128];\
 257     sprintf(buf,"%s[%d]",#item,i);\
 258     bOK = bOK && (bRead ?\
 259       do_read ((void *)&((item)[i]),1,eioDOUBLE,buf,__FILE__,__LINE__):\
 260       do_write((void *)&(item[i]),1,eioDOUBLE,buf,__FILE__,__LINE__));\
 261   }\
 262 }
 263
 264 #define ndo_int(item,n,bOK)  {\
 265   bOK=TRUE;\
 266   for(i=0; (i<n); i++) {\
 267     char buf[128];\
 268     sprintf(buf,"%s[%d]",#item,i);\
 269     bOK = bOK && (bRead ?\
 270       do_read ((void *)&(item[i]),1,eioINT,buf,__FILE__,__LINE__):\
 271       do_write((void *)&(item[i]),1,eioINT,buf,__FILE__,__LINE__));\
 272   }\
 273 }
 274
 275 #define ndo_nuchar(item,n,bOK)  {\
 276   bOK=TRUE;\
 277   for(i=0; (i<n); i++) {\
 278     char buf[128];\
 279     sprintf(buf,"%s[%d]",#item,i);\
 280     bOK = bOK && (bRead ?\
 281       do_read ((void *)&(item[i]),1,eioNUCHAR,buf,__FILE__,__LINE__):\
 282       do_write((void *)&(item[i]),1,eioNUCHAR,buf,__FILE__,__LINE__));\
 283   }\
 284 }
 285
 286 #define ndo_rvec(item,n)      (bRead ?\
 287   do_read ((void *)(item),n,eioNRVEC,(#item),__FILE__,__LINE__) :\
 288   do_write((void *)(item),n,eioNRVEC,(#item),__FILE__,__LINE__))
 289
 290 #define ndo_ivec(item,n,bOK) {\
 291   bOK=TRUE;\
 292   for(i=0; (i<n); i++) {\
 293     char buf[128];\
 294     sprintf(buf,"%s[%d]",#item,i);\
 295     bOK = bOK && (bRead ?\
 296       do_read ((void *)(item)[i],1,eioIVEC,buf,__FILE__,__LINE__):\
 297       do_write((void *)(item)[i],1,eioIVEC,buf,__FILE__,__LINE__));\
 298   }\
 299 }
 300
 301 #define ndo_string(item,n,bOK) {\
 302   bOK=TRUE;\
 303   for(i=0; (i<n); i++) {\
 304     char buf[128];\
 305     sprintf(buf,"%s[%d]",#item,i);\
 306     bOK = bOK && (bRead ?\
 307       do_read ((void *)(item)[i],1,eioSTRING,buf,__FILE__,__LINE__):\
 308       do_write((void *)(item)[i],1,eioSTRING,buf,__FILE__,__LINE__));\
 309   }\
 310 }
 311
 312 #endif