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38 #ifndef GMX_FILEIO_GMXFIO_H
39 #define GMX_FILEIO_GMXFIO_H
42 #include "../legacyheaders/typedefs.h"
52 /* Enumerated for different items in files */
54 eitemHEADER, eitemIR, eitemBOX,
55 eitemTOP, eitemX, eitemV, eitemF, eitemNR
58 /* Enumerated for data types in files */
60 eioREAL, eioFLOAT, eioDOUBLE, eioINT, eioGMX_LARGE_INT,
61 eioUCHAR, eioNUCHAR, eioUSHORT,
62 eioRVEC, eioNRVEC, eioIVEC, eioSTRING, eioNR
65 typedef struct t_fileio t_fileio;
67 extern const char *itemstr[eitemNR];
68 extern const char *comment_str[eitemNR];
70 /* NOTE ABOUT THREAD SAFETY:
72 The functions are all thread-safe, provided that two threads don't
73 do something silly like closing the same file, or one thread
74 accesses a file that has been closed by another.
77 /********************************************************
79 ********************************************************/
81 t_fileio *gmx_fio_open(const char *fn, const char *mode);
82 /* Open a new file for reading or writing.
83 * The file type will be deduced from the file name.
84 * If fn is NULL, stdin / stdout will be used for Ascii I/O (TPA type)
85 * mode may be "r", "w", or "a". You should append a "b" to the mode
86 * if you are writing a binary file, but the routine will also
87 * doublecheck it and try to do it if you forgot. This has no effect on
88 * unix, but is important on windows.
91 int gmx_fio_close(t_fileio *fp);
92 /* Close the file corresponding to fp (if not stdio)
93 * The routine will exit when an invalid fio is handled.
94 * Returns 0 on success.
97 int gmx_fio_fp_close(t_fileio *fp);
98 /* Close the file corresponding to fp without closing the FIO entry
99 * Needed e.g. for trxio because the FIO entries are used to store
101 * NOTE that the fp still needs to be properly closed with gmx_fio_close().
102 * The routine will exit when an invalid fio is handled.
103 * Returns 0 on success.
107 /* Open a file, return a stream, record the entry in internal FIO object */
108 FILE* gmx_fio_fopen(const char *fn, const char *mode);
110 /* Close a file previously opened with gmx_fio_fopen.
111 * Do not mix these calls with standard fopen/fclose ones!
112 * Returns 0 on success. */
113 int gmx_fio_fclose(FILE *fp);
117 /********************************************************
118 * Change properties of the open file
119 ********************************************************/
121 void gmx_fio_setprecision(t_fileio *fio, gmx_bool bDouble);
122 /* Select the floating point precision for reading and writing files */
124 char *gmx_fio_getname(t_fileio *fio);
125 /* Return the filename corresponding to the fio index */
127 int gmx_fio_getftp(t_fileio *fio);
128 /* Return the filetype corresponding to the fio index.
129 There is as of now no corresponding setftp function because the file
130 was opened as a specific file type and changing that midway is most
131 likely an evil hack. */
133 void gmx_fio_setdebug(t_fileio *fio, gmx_bool bDebug);
134 /* Set the debug mode */
136 gmx_bool gmx_fio_getdebug(t_fileio *fio);
137 /* Return whether debug mode is on in fio */
139 gmx_bool gmx_fio_getread(t_fileio *fio);
140 /* Return whether read mode is on in fio */
143 void gmx_fio_checktype(t_fileio *fio);
144 /* Check whether the fio is of a sane type */
146 /***************************************************
148 ***************************************************/
150 void gmx_fio_rewind(t_fileio *fio);
151 /* Rewind the tpa file in fio */
153 int gmx_fio_flush(t_fileio *fio);
154 /* Flush the fio, returns 0 on success */
156 int gmx_fio_fsync(t_fileio *fio);
157 /* fsync the fio, returns 0 on success.
158 NOTE: don't use fsync function unless you're absolutely sure you need it
159 because it deliberately interferes with the OS's caching mechanisms and
160 can cause dramatically slowed down IO performance. Some OSes (Linux,
161 for example), may implement fsync as a full sync() point. */
163 gmx_off_t gmx_fio_ftell(t_fileio *fio);
164 /* Return file position if possible */
166 int gmx_fio_seek(t_fileio *fio, gmx_off_t fpos);
167 /* Set file position if possible, quit otherwise */
169 FILE *gmx_fio_getfp(t_fileio *fio);
170 /* Return the file pointer itself */
172 XDR *gmx_fio_getxdr(t_fileio *fio);
173 /* Return the file pointer itself */
179 /* Element with information about position in a currently open file.
180 * gmx_off_t should be defined by autoconf if your system does not have it.
181 * If you do not have it on some other platform you do not have largefile
182 * support at all, and you can define it to int (or better, find out how to
183 * enable large files). */
186 char filename[STRLEN];
188 unsigned char chksum[16];
194 int gmx_fio_check_file_position(t_fileio *fio);
195 /* Check if the file position is out of the range of off_t.
196 * The result is stored along with the other file data of fio.
199 int gmx_fio_get_output_file_positions(gmx_file_position_t ** outputfiles,
201 /* Return the name and file pointer positions for all currently open
202 * output files. This is used for saving in the checkpoint files, so we
203 * can truncate output files upon restart-with-appending.
205 * For the first argument you should use a pointer, which will be set to
206 * point to a list of open files.
209 t_fileio *gmx_fio_all_output_fsync(void);
210 /* fsync all open output files. This is used for checkpointing, where
211 we need to ensure that all output is actually written out to
213 This is most important in the case of some networked file systems,
214 where data is not synced with the file server until close() or
215 fsync(), so data could remain in cache for days.
216 Note the caveats reported with gmx_fio_fsync().
218 returns: NULL if no error occurred, or a pointer to the first file that
219 failed if an error occurred
223 int gmx_fio_get_file_md5(t_fileio *fio, gmx_off_t offset,
224 unsigned char digest[]);
227 int xtc_seek_frame(t_fileio *fio, int frame, int natoms);
229 int xtc_seek_time(t_fileio *fio, real time, int natoms, gmx_bool bSeekForwardOnly);
232 /* Add this to the comment string for debugging */
233 void gmx_fio_set_comment(t_fileio *fio, const char *comment);
235 /* Remove previously set comment */
236 void gmx_fio_unset_comment(t_fileio *fio);
241 /********************************************************
243 ********************************************************/
246 /* basic reading & writing */
247 gmx_bool gmx_fio_reade_real(t_fileio *fio, real *item,
248 const char *desc, const char *srcfile, int line);
249 gmx_bool gmx_fio_reade_float(t_fileio *fio, float *item,
250 const char *desc, const char *srcfile, int line);
251 gmx_bool gmx_fio_reade_double(t_fileio *fio, double *item,
252 const char *desc, const char *srcfile, int line);
253 gmx_bool gmx_fio_reade_int(t_fileio *fio, int *item,
254 const char *desc, const char *srcfile, int line);
255 gmx_bool gmx_fio_reade_gmx_large_int(t_fileio *fio, gmx_large_int_t *item,
256 const char *desc, const char *srcfile, int line);
257 gmx_bool gmx_fio_reade_uchar(t_fileio *fio, unsigned char *item,
258 const char *desc, const char *srcfile, int line);
259 gmx_bool gmx_fio_reade_ushort(t_fileio *fio, unsigned short *item,
260 const char *desc, const char *srcfile, int line);
261 gmx_bool gmx_fio_reade_rvec(t_fileio *fio, rvec *item,
262 const char *desc, const char *srcfile, int line);
263 gmx_bool gmx_fio_reade_ivec(t_fileio *fio, ivec *item,
264 const char *desc, const char *srcfile, int line);
265 gmx_bool gmx_fio_reade_string(t_fileio *fio, char *item,
266 const char *desc, const char *srcfile, int line);
268 gmx_bool gmx_fio_writee_real(t_fileio *fio, real item,
269 const char *desc, const char *srcfile, int line);
270 gmx_bool gmx_fio_writee_float(t_fileio *fio, float item,
271 const char *desc, const char *srcfile, int line);
272 gmx_bool gmx_fio_writee_double(t_fileio *fio, double item,
273 const char *desc, const char *srcfile, int line);
274 gmx_bool gmx_fio_writee_int(t_fileio *fio, int item,
275 const char *desc, const char *srcfile, int line);
276 gmx_bool gmx_fio_writee_gmx_large_int(t_fileio *fio, gmx_large_int_t item,
277 const char *desc, const char *srcfile, int line);
278 gmx_bool gmx_fio_writee_uchar(t_fileio *fio, unsigned char item,
279 const char *desc, const char *srcfile, int line);
280 gmx_bool gmx_fio_writee_ushort(t_fileio *fio, unsigned short item,
281 const char *desc, const char *srcfile, int line);
282 gmx_bool gmx_fio_writee_rvec(t_fileio *fio, rvec *item,
283 const char *desc, const char *srcfile, int line);
284 gmx_bool gmx_fio_writee_ivec(t_fileio *fio, ivec *item,
285 const char *desc, const char *srcfile, int line);
286 gmx_bool gmx_fio_writee_string(t_fileio *fio, const char *item,
287 const char *desc, const char *srcfile, int line);
289 /* reading or writing, depending on the file's opening mode string */
290 gmx_bool gmx_fio_doe_real(t_fileio *fio, real *item,
291 const char *desc, const char *srcfile, int line);
292 gmx_bool gmx_fio_doe_float(t_fileio *fio, float *item,
293 const char *desc, const char *srcfile, int line);
294 gmx_bool gmx_fio_doe_double(t_fileio *fio, double *item,
295 const char *desc, const char *srcfile, int line);
296 gmx_bool gmx_fio_doe_gmx_bool(t_fileio *fio, gmx_bool *item,
297 const char *desc, const char *srcfile, int line);
298 gmx_bool gmx_fio_doe_int(t_fileio *fio, int *item,
299 const char *desc, const char *srcfile, int line);
300 gmx_bool gmx_fio_doe_gmx_large_int(t_fileio *fio, gmx_large_int_t *item,
301 const char *desc, const char *srcfile, int line);
302 gmx_bool gmx_fio_doe_uchar(t_fileio *fio, unsigned char *item,
303 const char *desc, const char *srcfile, int line);
304 gmx_bool gmx_fio_doe_ushort(t_fileio *fio, unsigned short *item,
305 const char *desc, const char *srcfile, int line);
306 gmx_bool gmx_fio_doe_rvec(t_fileio *fio, rvec *item,
307 const char *desc, const char *srcfile, int line);
308 gmx_bool gmx_fio_doe_ivec(t_fileio *fio, ivec *item,
309 const char *desc, const char *srcfile, int line);
310 gmx_bool gmx_fio_doe_string(t_fileio *fio, char *item,
311 const char *desc, const char *srcfile, int line);
316 /* array reading & writing */
317 gmx_bool gmx_fio_nreade_real(t_fileio *fio, real *item, int n,
318 const char *desc, const char *srcfile, int line);
319 gmx_bool gmx_fio_nreade_float(t_fileio *fio, float *item, int n,
320 const char *desc, const char *srcfile, int line);
321 gmx_bool gmx_fio_nreade_double(t_fileio *fio, double *item, int n,
322 const char *desc, const char *srcfile, int line);
323 gmx_bool gmx_fio_nreade_int(t_fileio *fio, int *item, int n,
324 const char *desc, const char *srcfile, int line);
325 gmx_bool gmx_fio_nreade_gmx_large_int(t_fileio *fio, gmx_large_int_t *item, int n,
326 const char *desc, const char *srcfile,
328 gmx_bool gmx_fio_nreade_uchar(t_fileio *fio, unsigned char *item, int n,
329 const char *desc, const char *srcfile, int line);
330 gmx_bool gmx_fio_nreade_ushort(t_fileio *fio, unsigned short *item, int n,
331 const char *desc, const char *srcfile, int line);
332 gmx_bool gmx_fio_nreade_rvec(t_fileio *fio, rvec *item, int n,
333 const char *desc, const char *srcfile, int line);
334 gmx_bool gmx_fio_nreade_ivec(t_fileio *fio, ivec *item, int n,
335 const char *desc, const char *srcfile, int line);
336 gmx_bool gmx_fio_nreade_string(t_fileio *fio, char *item[], int n,
337 const char *desc, const char *srcfile, int line);
339 gmx_bool gmx_fio_nwritee_real(t_fileio *fio, const real *item, int n,
340 const char *desc, const char *srcfile, int line);
341 gmx_bool gmx_fio_nwritee_float(t_fileio *fio, const float *item, int n,
342 const char *desc, const char *srcfile, int line);
343 gmx_bool gmx_fio_nwritee_double(t_fileio *fio, const double *item, int n,
344 const char *desc, const char *srcfile, int line);
345 gmx_bool gmx_fio_nwritee_int(t_fileio *fio, const int *item, int n,
346 const char *desc, const char *srcfile, int line);
347 gmx_bool gmx_fio_nwritee_gmx_large_int(t_fileio *fio,
348 const gmx_large_int_t *item, int n,
349 const char *desc, const char *srcfile,
351 gmx_bool gmx_fio_nwritee_uchar(t_fileio *fio, const unsigned char *item, int n,
352 const char *desc, const char *srcfile, int line);
353 gmx_bool gmx_fio_nwritee_ushort(t_fileio *fio, const unsigned short *item, int n,
354 const char *desc, const char *srcfile, int line);
355 gmx_bool gmx_fio_nwritee_rvec(t_fileio *fio, const rvec *item, int n,
356 const char *desc, const char *srcfile, int line);
357 gmx_bool gmx_fio_nwritee_ivec(t_fileio *fio, const ivec *item, int n,
358 const char *desc, const char *srcfile, int line);
359 gmx_bool gmx_fio_nwritee_string(t_fileio *fio, const char *item[], int n,
360 const char *desc, const char *srcfile, int line);
362 gmx_bool gmx_fio_ndoe_real(t_fileio *fio, real *item, int n,
363 const char *desc, const char *srcfile, int line);
364 gmx_bool gmx_fio_ndoe_float(t_fileio *fio, float *item, int n,
365 const char *desc, const char *srcfile, int line);
366 gmx_bool gmx_fio_ndoe_double(t_fileio *fio, double *item, int n,
367 const char *desc, const char *srcfile, int line);
368 gmx_bool gmx_fio_ndoe_gmx_bool(t_fileio *fio, gmx_bool *item, int n,
369 const char *desc, const char *srcfile, int line);
370 gmx_bool gmx_fio_ndoe_int(t_fileio *fio, int *item, int n,
371 const char *desc, const char *srcfile, int line);
372 gmx_bool gmx_fio_ndoe_gmx_large_int(t_fileio *fio, gmx_large_int_t *item, int n,
373 const char *desc, const char *srcfile,
375 gmx_bool gmx_fio_ndoe_uchar(t_fileio *fio, unsigned char *item, int n,
376 const char *desc, const char *srcfile, int line);
377 gmx_bool gmx_fio_ndoe_ushort(t_fileio *fio, unsigned short *item, int n,
378 const char *desc, const char *srcfile, int line);
379 gmx_bool gmx_fio_ndoe_rvec(t_fileio *fio, rvec *item, int n,
380 const char *desc, const char *srcfile, int line);
381 gmx_bool gmx_fio_ndoe_ivec(t_fileio *fio, ivec *item, int n,
382 const char *desc, const char *srcfile, int line);
383 gmx_bool gmx_fio_ndoe_string(t_fileio *fio, char *item[], int n,
384 const char *desc, const char *srcfile, int line);
388 /* convenience macros */
389 #define gmx_fio_read_real(fio, item) gmx_fio_reade_real(fio, &item, (#item), __FILE__, __LINE__)
390 #define gmx_fio_read_float(fio, item) gmx_fio_reade_float(fio, &item, (#item), __FILE__, __LINE__)
391 #define gmx_fio_read_double(fio, item) gmx_fio_reade_double(fio, &item, (#item), __FILE__, __LINE__)
392 #define gmx_fio_read_int(fio, item) gmx_fio_reade_int(fio, &item, (#item), __FILE__, __LINE__)
393 #define gmx_fio_read_gmx_large_int(fio, item) gmx_fio_reade_gmx_large_int(fio, &item, (#item), __FILE__, __LINE__)
394 #define gmx_fio_read_uchar(fio, item) gmx_fio_reade_uchar(fio, &item, (#item), __FILE__, __LINE__)
395 #define gmx_fio_read_ushort(fio, item) gmx_fio_reade_ushort(fio, &item, (#item), __FILE__, __LINE__)
396 #define gmx_fio_read_rvec(fio, item) gmx_fio_reade_rvec(fio, item, (#item), __FILE__, __LINE__)
397 #define gmx_fio_read_ivec(fio, item) gmx_fio_reade_ivec(fio, item, (#item), __FILE__, __LINE__)
398 #define gmx_fio_read_string(fio, item) gmx_fio_reade_string(fio, item, (#item), __FILE__, __LINE__)
400 #define gmx_fio_write_real(fio, item) gmx_fio_writee_real(fio, item, (#item), __FILE__, __LINE__)
401 #define gmx_fio_write_float(fio, item) gmx_fio_writee_float(fio, item, (#item), __FILE__, __LINE__)
402 #define gmx_fio_write_double(fio, item) gmx_fio_writee_double(fio, item, (#item), __FILE__, __LINE__)
403 #define gmx_fio_write_int(fio, item) gmx_fio_writee_int(fio, item, (#item), __FILE__, __LINE__)
404 #define gmx_fio_write_gmx_large_int(fio, item) gmx_fio_writee_gmx_large_int(fio, item, (#item), __FILE__, __LINE__)
405 #define gmx_fio_write_uchar(fio, item) gmx_fio_writee_uchar(fio, item, (#item), __FILE__, __LINE__)
406 #define gmx_fio_write_ushort(fio, item) gmx_fio_writee_ushort(fio, item, (#item), __FILE__, __LINE__)
407 #define gmx_fio_write_rvec(fio, item) gmx_fio_writee_rvec(fio, item, (#item), __FILE__, __LINE__)
408 #define gmx_fio_write_ivec(fio, item) gmx_fio_writee_ivec(fio, item, (#item), __FILE__, __LINE__)
409 #define gmx_fio_write_string(fio, item) gmx_fio_writee_string(fio, item, (#item), __FILE__, __LINE__)
411 #define gmx_fio_do_real(fio, item) gmx_fio_doe_real(fio, &item, (#item), __FILE__, __LINE__)
412 #define gmx_fio_do_float(fio, item) gmx_fio_doe_float(fio, &item, (#item), __FILE__, __LINE__)
413 #define gmx_fio_do_double(fio, item) gmx_fio_doe_double(fio, &item, (#item), __FILE__, __LINE__)
414 #define gmx_fio_do_gmx_bool(fio, item) gmx_fio_doe_gmx_bool(fio, &item, (#item), __FILE__, __LINE__)
415 #define gmx_fio_do_int(fio, item) gmx_fio_doe_int(fio, &item, (#item), __FILE__, __LINE__)
416 #define gmx_fio_do_gmx_large_int(fio, item) gmx_fio_doe_gmx_large_int(fio, &item, (#item), __FILE__, __LINE__)
417 #define gmx_fio_do_uchar(fio, item) gmx_fio_doe_uchar(fio, &item, (#item), __FILE__, __LINE__)
418 #define gmx_fio_do_ushort(fio, item) gmx_fio_doe_ushort(fio, &item, (#item), __FILE__, __LINE__)
419 #define gmx_fio_do_rvec(fio, item) gmx_fio_doe_rvec(fio, &item, (#item), __FILE__, __LINE__)
420 #define gmx_fio_do_ivec(fio, item) gmx_fio_doe_ivec(fio, &item, (#item), __FILE__, __LINE__)
421 #define gmx_fio_do_string(fio, item) gmx_fio_doe_string(fio, item, (#item), __FILE__, __LINE__)
426 #define gmx_fio_nread_real(fio, item, n) gmx_fio_nreade_real(fio, item, n, (#item), __FILE__, __LINE__)
427 #define gmx_fio_nread_float(fio, item, n) gmx_fio_nreade_float(fio, item, n, (#item), __FILE__, __LINE__)
428 #define gmx_fio_nread_double(fio, item, n) gmx_fio_nreade_double(fio, item, n, (#item), __FILE__, __LINE__)
429 #define gmx_fio_nread_int(fio, item, n) gmx_fio_nreade_int(fio, item, n, (#item), __FILE__, __LINE__)
430 #define gmx_fio_nread_gmx_large_int(fio, item, n) gmx_fio_nreade_gmx_large_int(fio, item, n, (#item), __FILE__, __LINE__)
431 #define gmx_fio_nread_uchar(fio, item, n) gmx_fio_nreade_uchar(fio, item, n, (#item), __FILE__, __LINE__)
432 #define gmx_fio_nread_ushort(fio, item, n) gmx_fio_nreade_ushort(fio, item, n, (#item), __FILE__, __LINE__)
433 #define gmx_fio_nread_rvec(fio, item, n) gmx_fio_nreade_rvec(fio, item, n, (#item), __FILE__, __LINE__)
434 #define gmx_fio_nread_ivec(fio, item, n) gmx_fio_nreade_ivec(fio, item, n, (#item), __FILE__, __LINE__)
435 #define gmx_fio_nread_string(fio, item, n) gmx_fio_nreade_string(fio, item, n, (#item), __FILE__, __LINE__)
437 #define gmx_fio_nwrite_real(fio, item, n) gmx_fio_nwritee_real(fio, item, n, (#item), __FILE__, __LINE__)
438 #define gmx_fio_nwrite_float(fio, item, n) gmx_fio_nwritee_float(fio, item, n, (#item), __FILE__, __LINE__)
439 #define gmx_fio_nwrite_double(fio, item, n) gmx_fio_nwritee_double(fio, item, n, (#item), __FILE__, __LINE__)
440 #define gmx_fio_nwrite_int(fio, item, n) gmx_fio_nwritee_int(fio, item, n, (#item), __FILE__, __LINE__)
441 #define gmx_fio_nwrite_gmx_large_int(fio, item, n) gmx_fio_nwritee_gmx_large_int(fio, item, n, (#item), __FILE__, __LINE__)
442 #define gmx_fio_nwrite_uchar(fio, item, n) gmx_fio_nwritee_uchar(fio, item, n, (#item), __FILE__, __LINE__)
443 #define gmx_fio_nwrite_ushort(fio, item, n) gmx_fio_nwritee_ushort(fio, item, n, (#item), __FILE__, __LINE__)
444 #define gmx_fio_nwrite_rvec(fio, item, n) gmx_fio_nwritee_rvec(fio, item, n, (#item), __FILE__, __LINE__)
445 #define gmx_fio_nwrite_ivec(fio, item, n) gmx_fio_nwritee_ivec(fio, item, n, (#item), __FILE__, __LINE__)
446 #define gmx_fio_nwrite_string(fio, item, n) gmx_fio_nwritee_string(fio, item, n, (#item), __FILE__, __LINE__)
448 #define gmx_fio_ndo_real(fio, item, n) gmx_fio_ndoe_real(fio, item, n, (#item), __FILE__, __LINE__)
449 #define gmx_fio_ndo_float(fio, item, n) gmx_fio_ndoe_float(fio, item, n, (#item), __FILE__, __LINE__)
450 #define gmx_fio_ndo_double(fio, item, n) gmx_fio_ndoe_double(fio, item, n, (#item), __FILE__, __LINE__)
451 #define gmx_fio_ndo_gmx_bool(fio, item, n) gmx_fio_ndoe_gmx_bool(fio, item, n, (#item), __FILE__, __LINE__)
452 #define gmx_fio_ndo_int(fio, item, n) gmx_fio_ndoe_int(fio, item, n, (#item), __FILE__, __LINE__)
453 #define gmx_fio_ndo_gmx_large_int(fio, item, n) gmx_fio_ndoe_gmx_large_int(fio, item, n, (#item), __FILE__, __LINE__)
454 #define gmx_fio_ndo_uchar(fio, item, n) gmx_fio_ndoe_uchar(fio, item, n, (#item), __FILE__, __LINE__)
455 #define gmx_fio_ndo_ushort(fio, item, n) gmx_fio_ndoe_ushort(fio, item, n, (#item), __FILE__, __LINE__)
456 #define gmx_fio_ndo_rvec(fio, item, n) gmx_fio_ndoe_rvec(fio, item, n, (#item), __FILE__, __LINE__)
457 #define gmx_fio_ndo_ivec(fio, item, n) gmx_fio_ndoe_ivec(fio, item, n, (#item), __FILE__, __LINE__)
458 #define gmx_fio_ndo_string(fio, item, n) gmx_fio_ndoe_string(fio, item, n, (#item), __FILE__, __LINE__)