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38 #ifndef GMX_FILEIO_GMXFIO_H
39 #define GMX_FILEIO_GMXFIO_H
53 /* Enumerated for different items in files */
55 eitemHEADER, eitemIR, eitemBOX,
56 eitemTOP, eitemX, eitemV, eitemF, eitemNR
59 /* Enumerated for data types in files */
61 eioREAL, eioFLOAT, eioDOUBLE, eioINT, eioGMX_LARGE_INT,
62 eioUCHAR, eioNUCHAR, eioUSHORT,
63 eioRVEC, eioNRVEC, eioIVEC, eioSTRING, eioNR
66 typedef struct t_fileio t_fileio;
68 extern const char *itemstr[eitemNR];
69 extern const char *comment_str[eitemNR];
71 /* NOTE ABOUT THREAD SAFETY:
73 The functions are all thread-safe, provided that two threads don't
74 do something silly like closing the same file, or one thread
75 accesses a file that has been closed by another.
78 /********************************************************
80 ********************************************************/
82 t_fileio *gmx_fio_open(const char *fn, const char *mode);
83 /* Open a new file for reading or writing.
84 * The file type will be deduced from the file name.
85 * If fn is NULL, stdin / stdout will be used for Ascii I/O (TPA type)
86 * mode may be "r", "w", or "a". You should append a "b" to the mode
87 * if you are writing a binary file, but the routine will also
88 * doublecheck it and try to do it if you forgot. This has no effect on
89 * unix, but is important on windows.
92 int gmx_fio_close(t_fileio *fp);
93 /* Close the file corresponding to fp (if not stdio)
94 * The routine will exit when an invalid fio is handled.
95 * Returns 0 on success.
98 int gmx_fio_fp_close(t_fileio *fp);
99 /* Close the file corresponding to fp without closing the FIO entry
100 * Needed e.g. for trxio because the FIO entries are used to store
102 * NOTE that the fp still needs to be properly closed with gmx_fio_close().
103 * The routine will exit when an invalid fio is handled.
104 * Returns 0 on success.
108 /* Open a file, return a stream, record the entry in internal FIO object */
109 FILE* gmx_fio_fopen(const char *fn, const char *mode);
111 /* Close a file previously opened with gmx_fio_fopen.
112 * Do not mix these calls with standard fopen/fclose ones!
113 * Returns 0 on success. */
114 int gmx_fio_fclose(FILE *fp);
118 /********************************************************
119 * Change properties of the open file
120 ********************************************************/
122 void gmx_fio_setprecision(t_fileio *fio, gmx_bool bDouble);
123 /* Select the floating point precision for reading and writing files */
125 char *gmx_fio_getname(t_fileio *fio);
126 /* Return the filename corresponding to the fio index */
128 int gmx_fio_getftp(t_fileio *fio);
129 /* Return the filetype corresponding to the fio index.
130 There is as of now no corresponding setftp function because the file
131 was opened as a specific file type and changing that midway is most
132 likely an evil hack. */
134 void gmx_fio_setdebug(t_fileio *fio, gmx_bool bDebug);
135 /* Set the debug mode */
137 gmx_bool gmx_fio_getdebug(t_fileio *fio);
138 /* Return whether debug mode is on in fio */
140 gmx_bool gmx_fio_getread(t_fileio *fio);
141 /* Return whether read mode is on in fio */
144 void gmx_fio_checktype(t_fileio *fio);
145 /* Check whether the fio is of a sane type */
147 /***************************************************
149 ***************************************************/
151 void gmx_fio_rewind(t_fileio *fio);
152 /* Rewind the tpa file in fio */
154 int gmx_fio_flush(t_fileio *fio);
155 /* Flush the fio, returns 0 on success */
157 int gmx_fio_fsync(t_fileio *fio);
158 /* fsync the fio, returns 0 on success.
159 NOTE: don't use fsync function unless you're absolutely sure you need it
160 because it deliberately interferes with the OS's caching mechanisms and
161 can cause dramatically slowed down IO performance. Some OSes (Linux,
162 for example), may implement fsync as a full sync() point. */
164 gmx_off_t gmx_fio_ftell(t_fileio *fio);
165 /* Return file position if possible */
167 int gmx_fio_seek(t_fileio *fio, gmx_off_t fpos);
168 /* Set file position if possible, quit otherwise */
170 FILE *gmx_fio_getfp(t_fileio *fio);
171 /* Return the file pointer itself */
173 XDR *gmx_fio_getxdr(t_fileio *fio);
174 /* Return the file pointer itself */
180 /* Element with information about position in a currently open file.
181 * gmx_off_t should be defined by autoconf if your system does not have it.
182 * If you do not have it on some other platform you do not have largefile
183 * support at all, and you can define it to int (or better, find out how to
184 * enable large files). */
187 char filename[STRLEN];
189 unsigned char chksum[16];
195 int gmx_fio_check_file_position(t_fileio *fio);
196 /* Check if the file position is out of the range of off_t.
197 * The result is stored along with the other file data of fio.
200 int gmx_fio_get_output_file_positions(gmx_file_position_t ** outputfiles,
202 /* Return the name and file pointer positions for all currently open
203 * output files. This is used for saving in the checkpoint files, so we
204 * can truncate output files upon restart-with-appending.
206 * For the first argument you should use a pointer, which will be set to
207 * point to a list of open files.
210 t_fileio *gmx_fio_all_output_fsync(void);
211 /* fsync all open output files. This is used for checkpointing, where
212 we need to ensure that all output is actually written out to
214 This is most important in the case of some networked file systems,
215 where data is not synced with the file server until close() or
216 fsync(), so data could remain in cache for days.
217 Note the caveats reported with gmx_fio_fsync().
219 returns: NULL if no error occurred, or a pointer to the first file that
220 failed if an error occurred
224 int gmx_fio_get_file_md5(t_fileio *fio, gmx_off_t offset,
225 unsigned char digest[]);
228 int xtc_seek_frame(t_fileio *fio, int frame, int natoms);
230 int xtc_seek_time(t_fileio *fio, real time, int natoms, gmx_bool bSeekForwardOnly);
233 /* Add this to the comment string for debugging */
234 void gmx_fio_set_comment(t_fileio *fio, const char *comment);
236 /* Remove previously set comment */
237 void gmx_fio_unset_comment(t_fileio *fio);
242 /********************************************************
244 ********************************************************/
247 /* basic reading & writing */
248 gmx_bool gmx_fio_reade_real(t_fileio *fio, real *item,
249 const char *desc, const char *srcfile, int line);
250 gmx_bool gmx_fio_reade_float(t_fileio *fio, float *item,
251 const char *desc, const char *srcfile, int line);
252 gmx_bool gmx_fio_reade_double(t_fileio *fio, double *item,
253 const char *desc, const char *srcfile, int line);
254 gmx_bool gmx_fio_reade_int(t_fileio *fio, int *item,
255 const char *desc, const char *srcfile, int line);
256 gmx_bool gmx_fio_reade_gmx_large_int(t_fileio *fio, gmx_large_int_t *item,
257 const char *desc, const char *srcfile, int line);
258 gmx_bool gmx_fio_reade_uchar(t_fileio *fio, unsigned char *item,
259 const char *desc, const char *srcfile, int line);
260 gmx_bool gmx_fio_reade_ushort(t_fileio *fio, unsigned short *item,
261 const char *desc, const char *srcfile, int line);
262 gmx_bool gmx_fio_reade_rvec(t_fileio *fio, rvec *item,
263 const char *desc, const char *srcfile, int line);
264 gmx_bool gmx_fio_reade_ivec(t_fileio *fio, ivec *item,
265 const char *desc, const char *srcfile, int line);
266 gmx_bool gmx_fio_reade_string(t_fileio *fio, char *item,
267 const char *desc, const char *srcfile, int line);
269 gmx_bool gmx_fio_writee_real(t_fileio *fio, real item,
270 const char *desc, const char *srcfile, int line);
271 gmx_bool gmx_fio_writee_float(t_fileio *fio, float item,
272 const char *desc, const char *srcfile, int line);
273 gmx_bool gmx_fio_writee_double(t_fileio *fio, double item,
274 const char *desc, const char *srcfile, int line);
275 gmx_bool gmx_fio_writee_int(t_fileio *fio, int item,
276 const char *desc, const char *srcfile, int line);
277 gmx_bool gmx_fio_writee_gmx_large_int(t_fileio *fio, gmx_large_int_t item,
278 const char *desc, const char *srcfile, int line);
279 gmx_bool gmx_fio_writee_uchar(t_fileio *fio, unsigned char item,
280 const char *desc, const char *srcfile, int line);
281 gmx_bool gmx_fio_writee_ushort(t_fileio *fio, unsigned short item,
282 const char *desc, const char *srcfile, int line);
283 gmx_bool gmx_fio_writee_rvec(t_fileio *fio, rvec *item,
284 const char *desc, const char *srcfile, int line);
285 gmx_bool gmx_fio_writee_ivec(t_fileio *fio, ivec *item,
286 const char *desc, const char *srcfile, int line);
287 gmx_bool gmx_fio_writee_string(t_fileio *fio, const char *item,
288 const char *desc, const char *srcfile, int line);
290 /* reading or writing, depending on the file's opening mode string */
291 gmx_bool gmx_fio_doe_real(t_fileio *fio, real *item,
292 const char *desc, const char *srcfile, int line);
293 gmx_bool gmx_fio_doe_float(t_fileio *fio, float *item,
294 const char *desc, const char *srcfile, int line);
295 gmx_bool gmx_fio_doe_double(t_fileio *fio, double *item,
296 const char *desc, const char *srcfile, int line);
297 gmx_bool gmx_fio_doe_gmx_bool(t_fileio *fio, gmx_bool *item,
298 const char *desc, const char *srcfile, int line);
299 gmx_bool gmx_fio_doe_int(t_fileio *fio, int *item,
300 const char *desc, const char *srcfile, int line);
301 gmx_bool gmx_fio_doe_gmx_large_int(t_fileio *fio, gmx_large_int_t *item,
302 const char *desc, const char *srcfile, int line);
303 gmx_bool gmx_fio_doe_uchar(t_fileio *fio, unsigned char *item,
304 const char *desc, const char *srcfile, int line);
305 gmx_bool gmx_fio_doe_ushort(t_fileio *fio, unsigned short *item,
306 const char *desc, const char *srcfile, int line);
307 gmx_bool gmx_fio_doe_rvec(t_fileio *fio, rvec *item,
308 const char *desc, const char *srcfile, int line);
309 gmx_bool gmx_fio_doe_ivec(t_fileio *fio, ivec *item,
310 const char *desc, const char *srcfile, int line);
311 gmx_bool gmx_fio_doe_string(t_fileio *fio, char *item,
312 const char *desc, const char *srcfile, int line);
317 /* array reading & writing */
318 gmx_bool gmx_fio_nreade_real(t_fileio *fio, real *item, int n,
319 const char *desc, const char *srcfile, int line);
320 gmx_bool gmx_fio_nreade_float(t_fileio *fio, float *item, int n,
321 const char *desc, const char *srcfile, int line);
322 gmx_bool gmx_fio_nreade_double(t_fileio *fio, double *item, int n,
323 const char *desc, const char *srcfile, int line);
324 gmx_bool gmx_fio_nreade_int(t_fileio *fio, int *item, int n,
325 const char *desc, const char *srcfile, int line);
326 gmx_bool gmx_fio_nreade_gmx_large_int(t_fileio *fio, gmx_large_int_t *item, int n,
327 const char *desc, const char *srcfile,
329 gmx_bool gmx_fio_nreade_uchar(t_fileio *fio, unsigned char *item, int n,
330 const char *desc, const char *srcfile, int line);
331 gmx_bool gmx_fio_nreade_ushort(t_fileio *fio, unsigned short *item, int n,
332 const char *desc, const char *srcfile, int line);
333 gmx_bool gmx_fio_nreade_rvec(t_fileio *fio, rvec *item, int n,
334 const char *desc, const char *srcfile, int line);
335 gmx_bool gmx_fio_nreade_ivec(t_fileio *fio, ivec *item, int n,
336 const char *desc, const char *srcfile, int line);
337 gmx_bool gmx_fio_nreade_string(t_fileio *fio, char *item[], int n,
338 const char *desc, const char *srcfile, int line);
340 gmx_bool gmx_fio_nwritee_real(t_fileio *fio, const real *item, int n,
341 const char *desc, const char *srcfile, int line);
342 gmx_bool gmx_fio_nwritee_float(t_fileio *fio, const float *item, int n,
343 const char *desc, const char *srcfile, int line);
344 gmx_bool gmx_fio_nwritee_double(t_fileio *fio, const double *item, int n,
345 const char *desc, const char *srcfile, int line);
346 gmx_bool gmx_fio_nwritee_int(t_fileio *fio, const int *item, int n,
347 const char *desc, const char *srcfile, int line);
348 gmx_bool gmx_fio_nwritee_gmx_large_int(t_fileio *fio,
349 const gmx_large_int_t *item, int n,
350 const char *desc, const char *srcfile,
352 gmx_bool gmx_fio_nwritee_uchar(t_fileio *fio, const unsigned char *item, int n,
353 const char *desc, const char *srcfile, int line);
354 gmx_bool gmx_fio_nwritee_ushort(t_fileio *fio, const unsigned short *item, int n,
355 const char *desc, const char *srcfile, int line);
356 gmx_bool gmx_fio_nwritee_rvec(t_fileio *fio, const rvec *item, int n,
357 const char *desc, const char *srcfile, int line);
358 gmx_bool gmx_fio_nwritee_ivec(t_fileio *fio, const ivec *item, int n,
359 const char *desc, const char *srcfile, int line);
360 gmx_bool gmx_fio_nwritee_string(t_fileio *fio, const char *item[], int n,
361 const char *desc, const char *srcfile, int line);
363 gmx_bool gmx_fio_ndoe_real(t_fileio *fio, real *item, int n,
364 const char *desc, const char *srcfile, int line);
365 gmx_bool gmx_fio_ndoe_float(t_fileio *fio, float *item, int n,
366 const char *desc, const char *srcfile, int line);
367 gmx_bool gmx_fio_ndoe_double(t_fileio *fio, double *item, int n,
368 const char *desc, const char *srcfile, int line);
369 gmx_bool gmx_fio_ndoe_gmx_bool(t_fileio *fio, gmx_bool *item, int n,
370 const char *desc, const char *srcfile, int line);
371 gmx_bool gmx_fio_ndoe_int(t_fileio *fio, int *item, int n,
372 const char *desc, const char *srcfile, int line);
373 gmx_bool gmx_fio_ndoe_gmx_large_int(t_fileio *fio, gmx_large_int_t *item, int n,
374 const char *desc, const char *srcfile,
376 gmx_bool gmx_fio_ndoe_uchar(t_fileio *fio, unsigned char *item, int n,
377 const char *desc, const char *srcfile, int line);
378 gmx_bool gmx_fio_ndoe_ushort(t_fileio *fio, unsigned short *item, int n,
379 const char *desc, const char *srcfile, int line);
380 gmx_bool gmx_fio_ndoe_rvec(t_fileio *fio, rvec *item, int n,
381 const char *desc, const char *srcfile, int line);
382 gmx_bool gmx_fio_ndoe_ivec(t_fileio *fio, ivec *item, int n,
383 const char *desc, const char *srcfile, int line);
384 gmx_bool gmx_fio_ndoe_string(t_fileio *fio, char *item[], int n,
385 const char *desc, const char *srcfile, int line);
389 /* convenience macros */
390 #define gmx_fio_read_real(fio, item) gmx_fio_reade_real(fio, &item, (#item), __FILE__, __LINE__)
391 #define gmx_fio_read_float(fio, item) gmx_fio_reade_float(fio, &item, (#item), __FILE__, __LINE__)
392 #define gmx_fio_read_double(fio, item) gmx_fio_reade_double(fio, &item, (#item), __FILE__, __LINE__)
393 #define gmx_fio_read_int(fio, item) gmx_fio_reade_int(fio, &item, (#item), __FILE__, __LINE__)
394 #define gmx_fio_read_gmx_large_int(fio, item) gmx_fio_reade_gmx_large_int(fio, &item, (#item), __FILE__, __LINE__)
395 #define gmx_fio_read_uchar(fio, item) gmx_fio_reade_uchar(fio, &item, (#item), __FILE__, __LINE__)
396 #define gmx_fio_read_ushort(fio, item) gmx_fio_reade_ushort(fio, &item, (#item), __FILE__, __LINE__)
397 #define gmx_fio_read_rvec(fio, item) gmx_fio_reade_rvec(fio, item, (#item), __FILE__, __LINE__)
398 #define gmx_fio_read_ivec(fio, item) gmx_fio_reade_ivec(fio, item, (#item), __FILE__, __LINE__)
399 #define gmx_fio_read_string(fio, item) gmx_fio_reade_string(fio, item, (#item), __FILE__, __LINE__)
401 #define gmx_fio_write_real(fio, item) gmx_fio_writee_real(fio, item, (#item), __FILE__, __LINE__)
402 #define gmx_fio_write_float(fio, item) gmx_fio_writee_float(fio, item, (#item), __FILE__, __LINE__)
403 #define gmx_fio_write_double(fio, item) gmx_fio_writee_double(fio, item, (#item), __FILE__, __LINE__)
404 #define gmx_fio_write_int(fio, item) gmx_fio_writee_int(fio, item, (#item), __FILE__, __LINE__)
405 #define gmx_fio_write_gmx_large_int(fio, item) gmx_fio_writee_gmx_large_int(fio, item, (#item), __FILE__, __LINE__)
406 #define gmx_fio_write_uchar(fio, item) gmx_fio_writee_uchar(fio, item, (#item), __FILE__, __LINE__)
407 #define gmx_fio_write_ushort(fio, item) gmx_fio_writee_ushort(fio, item, (#item), __FILE__, __LINE__)
408 #define gmx_fio_write_rvec(fio, item) gmx_fio_writee_rvec(fio, item, (#item), __FILE__, __LINE__)
409 #define gmx_fio_write_ivec(fio, item) gmx_fio_writee_ivec(fio, item, (#item), __FILE__, __LINE__)
410 #define gmx_fio_write_string(fio, item) gmx_fio_writee_string(fio, item, (#item), __FILE__, __LINE__)
412 #define gmx_fio_do_real(fio, item) gmx_fio_doe_real(fio, &item, (#item), __FILE__, __LINE__)
413 #define gmx_fio_do_float(fio, item) gmx_fio_doe_float(fio, &item, (#item), __FILE__, __LINE__)
414 #define gmx_fio_do_double(fio, item) gmx_fio_doe_double(fio, &item, (#item), __FILE__, __LINE__)
415 #define gmx_fio_do_gmx_bool(fio, item) gmx_fio_doe_gmx_bool(fio, &item, (#item), __FILE__, __LINE__)
416 #define gmx_fio_do_int(fio, item) gmx_fio_doe_int(fio, &item, (#item), __FILE__, __LINE__)
417 #define gmx_fio_do_gmx_large_int(fio, item) gmx_fio_doe_gmx_large_int(fio, &item, (#item), __FILE__, __LINE__)
418 #define gmx_fio_do_uchar(fio, item) gmx_fio_doe_uchar(fio, &item, (#item), __FILE__, __LINE__)
419 #define gmx_fio_do_ushort(fio, item) gmx_fio_doe_ushort(fio, &item, (#item), __FILE__, __LINE__)
420 #define gmx_fio_do_rvec(fio, item) gmx_fio_doe_rvec(fio, &item, (#item), __FILE__, __LINE__)
421 #define gmx_fio_do_ivec(fio, item) gmx_fio_doe_ivec(fio, &item, (#item), __FILE__, __LINE__)
422 #define gmx_fio_do_string(fio, item) gmx_fio_doe_string(fio, item, (#item), __FILE__, __LINE__)
427 #define gmx_fio_nread_real(fio, item, n) gmx_fio_nreade_real(fio, item, n, (#item), __FILE__, __LINE__)
428 #define gmx_fio_nread_float(fio, item, n) gmx_fio_nreade_float(fio, item, n, (#item), __FILE__, __LINE__)
429 #define gmx_fio_nread_double(fio, item, n) gmx_fio_nreade_double(fio, item, n, (#item), __FILE__, __LINE__)
430 #define gmx_fio_nread_int(fio, item, n) gmx_fio_nreade_int(fio, item, n, (#item), __FILE__, __LINE__)
431 #define gmx_fio_nread_gmx_large_int(fio, item, n) gmx_fio_nreade_gmx_large_int(fio, item, n, (#item), __FILE__, __LINE__)
432 #define gmx_fio_nread_uchar(fio, item, n) gmx_fio_nreade_uchar(fio, item, n, (#item), __FILE__, __LINE__)
433 #define gmx_fio_nread_ushort(fio, item, n) gmx_fio_nreade_ushort(fio, item, n, (#item), __FILE__, __LINE__)
434 #define gmx_fio_nread_rvec(fio, item, n) gmx_fio_nreade_rvec(fio, item, n, (#item), __FILE__, __LINE__)
435 #define gmx_fio_nread_ivec(fio, item, n) gmx_fio_nreade_ivec(fio, item, n, (#item), __FILE__, __LINE__)
436 #define gmx_fio_nread_string(fio, item, n) gmx_fio_nreade_string(fio, item, n, (#item), __FILE__, __LINE__)
438 #define gmx_fio_nwrite_real(fio, item, n) gmx_fio_nwritee_real(fio, item, n, (#item), __FILE__, __LINE__)
439 #define gmx_fio_nwrite_float(fio, item, n) gmx_fio_nwritee_float(fio, item, n, (#item), __FILE__, __LINE__)
440 #define gmx_fio_nwrite_double(fio, item, n) gmx_fio_nwritee_double(fio, item, n, (#item), __FILE__, __LINE__)
441 #define gmx_fio_nwrite_int(fio, item, n) gmx_fio_nwritee_int(fio, item, n, (#item), __FILE__, __LINE__)
442 #define gmx_fio_nwrite_gmx_large_int(fio, item, n) gmx_fio_nwritee_gmx_large_int(fio, item, n, (#item), __FILE__, __LINE__)
443 #define gmx_fio_nwrite_uchar(fio, item, n) gmx_fio_nwritee_uchar(fio, item, n, (#item), __FILE__, __LINE__)
444 #define gmx_fio_nwrite_ushort(fio, item, n) gmx_fio_nwritee_ushort(fio, item, n, (#item), __FILE__, __LINE__)
445 #define gmx_fio_nwrite_rvec(fio, item, n) gmx_fio_nwritee_rvec(fio, item, n, (#item), __FILE__, __LINE__)
446 #define gmx_fio_nwrite_ivec(fio, item, n) gmx_fio_nwritee_ivec(fio, item, n, (#item), __FILE__, __LINE__)
447 #define gmx_fio_nwrite_string(fio, item, n) gmx_fio_nwritee_string(fio, item, n, (#item), __FILE__, __LINE__)
449 #define gmx_fio_ndo_real(fio, item, n) gmx_fio_ndoe_real(fio, item, n, (#item), __FILE__, __LINE__)
450 #define gmx_fio_ndo_float(fio, item, n) gmx_fio_ndoe_float(fio, item, n, (#item), __FILE__, __LINE__)
451 #define gmx_fio_ndo_double(fio, item, n) gmx_fio_ndoe_double(fio, item, n, (#item), __FILE__, __LINE__)
452 #define gmx_fio_ndo_gmx_bool(fio, item, n) gmx_fio_ndoe_gmx_bool(fio, item, n, (#item), __FILE__, __LINE__)
453 #define gmx_fio_ndo_int(fio, item, n) gmx_fio_ndoe_int(fio, item, n, (#item), __FILE__, __LINE__)
454 #define gmx_fio_ndo_gmx_large_int(fio, item, n) gmx_fio_ndoe_gmx_large_int(fio, item, n, (#item), __FILE__, __LINE__)
455 #define gmx_fio_ndo_uchar(fio, item, n) gmx_fio_ndoe_uchar(fio, item, n, (#item), __FILE__, __LINE__)
456 #define gmx_fio_ndo_ushort(fio, item, n) gmx_fio_ndoe_ushort(fio, item, n, (#item), __FILE__, __LINE__)
457 #define gmx_fio_ndo_rvec(fio, item, n) gmx_fio_ndoe_rvec(fio, item, n, (#item), __FILE__, __LINE__)
458 #define gmx_fio_ndo_ivec(fio, item, n) gmx_fio_ndoe_ivec(fio, item, n, (#item), __FILE__, __LINE__)
459 #define gmx_fio_ndo_string(fio, item, n) gmx_fio_ndoe_string(fio, item, n, (#item), __FILE__, __LINE__)