Merge branch 'master' of git.gromacs.org:gromacs
[gromacs.git] / include / gmxfio.h
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1 /*
2 *
3 * This source code is part of
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5 * G R O M A C S
6 *
7 * GROningen MAchine for Chemical Simulations
8 *
9 * VERSION 3.2.0
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11 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
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13 * check out http://www.gromacs.org for more information.
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36 #ifndef _gmxfio_h
37 #define _gmxfio_h
39 #ifdef HAVE_CONFIG_H
40 #include <config.h>
41 #endif
43 #include <stdio.h>
44 #include "sysstuff.h"
45 #include "typedefs.h"
46 #include "xdrf.h"
47 #include "futil.h"
49 /* types */
52 /* Enumerated for different items in files */
53 enum { eitemHEADER, eitemIR, eitemBOX,
54 eitemTOP, eitemX, eitemV, eitemF, eitemNR };
56 /* Enumerated for data types in files */
57 enum { eioREAL, eioFLOAT, eioDOUBLE, eioINT, eioGMX_LARGE_INT,
58 eioUCHAR, eioNUCHAR, eioUSHORT,
59 eioRVEC, eioNRVEC, eioIVEC, eioSTRING, eioNR };
61 typedef struct t_fileio t_fileio;
63 extern const char *itemstr[eitemNR];
64 extern const char *comment_str[eitemNR];
67 /********************************************************
68 * Open and Close
69 ********************************************************/
71 t_fileio *gmx_fio_open(const char *fn,const char *mode);
72 /* Open a new file for reading or writing.
73 * The file type will be deduced from the file name.
74 * If fn is NULL, stdin / stdout will be used for Ascii I/O (TPA type)
75 * mode may be "r", "w", or "a". You should append a "b" to the mode
76 * if you are writing a binary file, but the routine will also
77 * doublecheck it and try to do it if you forgot. This has no effect on
78 * unix, but is important on windows.
81 int gmx_fio_close(t_fileio *fp);
82 /* Close the file corresponding to fp (if not stdio)
83 * The routine will exit when an invalid fio is handled.
84 * Returns 0 on success.
87 int gmx_fio_fp_close(t_fileio *fp);
88 /* Close the file corresponding to fp without closing the FIO entry
89 * Needed e.g. for trxio because the FIO entries are used to store
90 * additional data.
91 * NOTE that the fp still needs to be properly closed with gmx_fio_close().
92 * The routine will exit when an invalid fio is handled.
93 * Returns 0 on success.
97 /* Open a file, return a stream, record the entry in internal FIO object */
98 FILE* gmx_fio_fopen(const char *fn,const char *mode);
100 /* Close a file previously opened with gmx_fio_fopen.
101 * Do not mix these calls with standard fopen/fclose ones!
102 * Returns 0 on success. */
103 int gmx_fio_fclose(FILE *fp);
107 /********************************************************
108 * Change properties of the open file
109 ********************************************************/
111 extern void gmx_fio_setprecision(t_fileio *fio,bool bDouble);
112 /* Select the floating point precision for reading and writing files */
114 extern char *gmx_fio_getname(t_fileio *fio);
115 /* Return the filename corresponding to the fio index */
117 extern int gmx_fio_getftp(t_fileio *fio);
118 /* Return the filetype corresponding to the fio index.
119 There is as of now no corresponding setftp function because the file
120 was opened as a specific file type and changing that midway is most
121 likely an evil hack. */
123 extern void gmx_fio_setdebug(t_fileio *fio,bool bDebug);
124 /* Set the debug mode */
126 extern bool gmx_fio_getdebug(t_fileio *fio);
127 /* Return whether debug mode is on in fio */
129 extern bool gmx_fio_getread(t_fileio *fio);
130 /* Return whether read mode is on in fio */
133 extern void gmx_fio_checktype(t_fileio *fio);
134 /* Check whether the fio is of a sane type */
136 /***************************************************
137 * FILE Operations
138 ***************************************************/
140 extern void gmx_fio_rewind(t_fileio *fio);
141 /* Rewind the tpa file in fio */
143 int gmx_fio_flush(t_fileio *fio);
144 /* Flush the fio, returns 0 on success */
146 int gmx_fio_fsync(t_fileio *fio);
147 /* fsync the fio, returns 0 on success.
148 NOTE: don't use fsync function unless you're absolutely sure you need it
149 because it deliberately interferes with the OS's caching mechanisms and
150 can cause dramatically slowed down IO performance. Some OSes (Linux,
151 for example), may implement fsync as a full sync() point. */
153 extern gmx_off_t gmx_fio_ftell(t_fileio *fio);
154 /* Return file position if possible */
156 extern int gmx_fio_seek(t_fileio *fio,gmx_off_t fpos);
157 /* Set file position if possible, quit otherwise */
159 extern FILE *gmx_fio_getfp(t_fileio *fio);
160 /* Return the file pointer itself */
162 extern XDR *gmx_fio_getxdr(t_fileio *fio);
163 /* Return the file pointer itself */
169 /* Element with information about position in a currently open file.
170 * gmx_off_t should be defined by autoconf if your system does not have it.
171 * If you do not have it on some other platform you do not have largefile
172 * support at all, and you can define it to int (or better, find out how to
173 * enable large files). */
174 typedef struct
176 char filename[STRLEN];
177 gmx_off_t offset;
178 unsigned char chksum[16];
179 int chksum_size;
181 gmx_file_position_t;
184 int gmx_fio_check_file_position(t_fileio *fio);
185 /* Check if the file position is out of the range of off_t.
186 * The result is stored along with the other file data of fio.
189 int gmx_fio_get_output_file_positions(gmx_file_position_t ** outputfiles,
190 int *nfiles );
191 /* Return the name and file pointer positions for all currently open
192 * output files. This is used for saving in the checkpoint files, so we
193 * can truncate output files upon restart-with-appending.
195 * For the first argument you should use a pointer, which will be set to
196 * point to a list of open files.
199 t_fileio *gmx_fio_all_output_fsync(void);
200 /* fsync all open output files. This is used for checkpointing, where
201 we need to ensure that all output is actually written out to
202 disk.
203 This is most important in the case of some networked file systems,
204 where data is not synced with the file server until close() or
205 fsync(), so data could remain in cache for days.
206 Note the caveats reported with gmx_fio_fsync().
208 returns: NULL if no error occurred, or a pointer to the first file that
209 failed if an error occurred
213 int gmx_fio_get_file_md5(t_fileio *fio, gmx_off_t offset,
214 unsigned char digest[]);
217 extern int xtc_seek_frame(t_fileio *fio, int frame, int natoms);
219 extern int xtc_seek_time(t_fileio *fio, real time, int natoms);
222 /* Add this to the comment string for debugging */
223 extern void gmx_fio_set_comment(t_fileio *fio, const char *comment);
225 /* Remove previously set comment */
226 extern void gmx_fio_unset_comment(t_fileio *fio);
231 /********************************************************
232 * Read and write
233 ********************************************************/
236 /* basic reading & writing */
237 bool gmx_fio_reade_real(t_fileio *fio, real *item,
238 const char *desc, const char *srcfile, int line);
239 bool gmx_fio_reade_float(t_fileio *fio, float *item,
240 const char *desc, const char *srcfile, int line);
241 bool gmx_fio_reade_double(t_fileio *fio, double *item,
242 const char *desc, const char *srcfile, int line);
243 bool gmx_fio_reade_int(t_fileio *fio, int *item,
244 const char *desc, const char *srcfile, int line);
245 bool gmx_fio_reade_gmx_large_int(t_fileio *fio, gmx_large_int_t *item,
246 const char *desc, const char *srcfile, int line);
247 bool gmx_fio_reade_uchar(t_fileio *fio, unsigned char *item,
248 const char *desc, const char *srcfile, int line);
249 bool gmx_fio_reade_ushort(t_fileio *fio, unsigned short *item,
250 const char *desc, const char *srcfile, int line);
251 bool gmx_fio_reade_rvec(t_fileio *fio, rvec *item,
252 const char *desc, const char *srcfile, int line);
253 bool gmx_fio_reade_ivec(t_fileio *fio, ivec *item,
254 const char *desc, const char *srcfile, int line);
255 bool gmx_fio_reade_string(t_fileio *fio, char *item,
256 const char *desc, const char *srcfile, int line);
258 bool gmx_fio_writee_real(t_fileio *fio, real item,
259 const char *desc, const char *srcfile, int line);
260 bool gmx_fio_writee_float(t_fileio *fio, float item,
261 const char *desc, const char *srcfile, int line);
262 bool gmx_fio_writee_double(t_fileio *fio, double item,
263 const char *desc, const char *srcfile, int line);
264 bool gmx_fio_writee_int(t_fileio *fio, int item,
265 const char *desc, const char *srcfile, int line);
266 bool gmx_fio_writee_gmx_large_int(t_fileio *fio, gmx_large_int_t item,
267 const char *desc, const char *srcfile, int line);
268 bool gmx_fio_writee_uchar(t_fileio *fio, unsigned char item,
269 const char *desc, const char *srcfile, int line);
270 bool gmx_fio_writee_ushort(t_fileio *fio, unsigned short item,
271 const char *desc, const char *srcfile, int line);
272 bool gmx_fio_writee_rvec(t_fileio *fio, rvec *item,
273 const char *desc, const char *srcfile, int line);
274 bool gmx_fio_writee_ivec(t_fileio *fio, ivec *item,
275 const char *desc, const char *srcfile, int line);
276 bool gmx_fio_writee_string(t_fileio *fio, const char *item,
277 const char *desc, const char *srcfile, int line);
279 /* reading or writing, depending on the file's opening mode string */
280 bool gmx_fio_doe_real(t_fileio *fio, real *item,
281 const char *desc, const char *srcfile, int line);
282 bool gmx_fio_doe_float(t_fileio *fio, float *item,
283 const char *desc, const char *srcfile, int line);
284 bool gmx_fio_doe_double(t_fileio *fio, double *item,
285 const char *desc, const char *srcfile, int line);
286 bool gmx_fio_doe_bool(t_fileio *fio, bool *item,
287 const char *desc, const char *srcfile, int line);
288 bool gmx_fio_doe_int(t_fileio *fio, int *item,
289 const char *desc, const char *srcfile, int line);
290 bool gmx_fio_doe_gmx_large_int(t_fileio *fio, gmx_large_int_t *item,
291 const char *desc, const char *srcfile, int line);
292 bool gmx_fio_doe_uchar(t_fileio *fio, unsigned char *item,
293 const char *desc, const char *srcfile, int line);
294 bool gmx_fio_doe_ushort(t_fileio *fio, unsigned short *item,
295 const char *desc, const char *srcfile, int line);
296 bool gmx_fio_doe_rvec(t_fileio *fio, rvec *item,
297 const char *desc, const char *srcfile, int line);
298 bool gmx_fio_doe_ivec(t_fileio *fio, ivec *item,
299 const char *desc, const char *srcfile, int line);
300 bool gmx_fio_doe_string(t_fileio *fio, char *item,
301 const char *desc, const char *srcfile, int line);
306 /* array reading & writing */
307 bool gmx_fio_nreade_real(t_fileio *fio, real *item, int n,
308 const char *desc, const char *srcfile, int line);
309 bool gmx_fio_nreade_float(t_fileio *fio, float *item, int n,
310 const char *desc, const char *srcfile, int line);
311 bool gmx_fio_nreade_double(t_fileio *fio, double *item, int n,
312 const char *desc, const char *srcfile, int line);
313 bool gmx_fio_nreade_int(t_fileio *fio, int *item, int n,
314 const char *desc, const char *srcfile, int line);
315 bool gmx_fio_nreade_gmx_large_int(t_fileio *fio, gmx_large_int_t *item, int n,
316 const char *desc, const char *srcfile,
317 int line);
318 bool gmx_fio_nreade_uchar(t_fileio *fio, unsigned char *item, int n,
319 const char *desc, const char *srcfile, int line);
320 bool gmx_fio_nreade_ushort(t_fileio *fio, unsigned short *item, int n,
321 const char *desc, const char *srcfile, int line);
322 bool gmx_fio_nreade_rvec(t_fileio *fio, rvec *item, int n,
323 const char *desc, const char *srcfile, int line);
324 bool gmx_fio_nreade_ivec(t_fileio *fio, ivec *item, int n,
325 const char *desc, const char *srcfile, int line);
326 bool gmx_fio_nreade_string(t_fileio *fio, char *item[], int n,
327 const char *desc, const char *srcfile, int line);
329 bool gmx_fio_nwritee_real(t_fileio *fio, const real *item, int n,
330 const char *desc, const char *srcfile, int line);
331 bool gmx_fio_nwritee_float(t_fileio *fio, const float *item, int n,
332 const char *desc, const char *srcfile, int line);
333 bool gmx_fio_nwritee_double(t_fileio *fio, const double *item, int n,
334 const char *desc, const char *srcfile, int line);
335 bool gmx_fio_nwritee_int(t_fileio *fio, const int *item, int n,
336 const char *desc, const char *srcfile, int line);
337 bool gmx_fio_nwritee_gmx_large_int(t_fileio *fio,
338 const gmx_large_int_t *item, int n,
339 const char *desc, const char *srcfile,
340 int line);
341 bool gmx_fio_nwritee_uchar(t_fileio *fio, const unsigned char *item, int n,
342 const char *desc, const char *srcfile, int line);
343 bool gmx_fio_nwritee_ushort(t_fileio *fio, const unsigned short *item, int n,
344 const char *desc, const char *srcfile, int line);
345 bool gmx_fio_nwritee_rvec(t_fileio *fio, const rvec *item, int n,
346 const char *desc, const char *srcfile, int line);
347 bool gmx_fio_nwritee_ivec(t_fileio *fio, const ivec *item, int n,
348 const char *desc, const char *srcfile, int line);
349 bool gmx_fio_nwritee_string(t_fileio *fio, const char *item[], int n,
350 const char *desc, const char *srcfile, int line);
352 bool gmx_fio_ndoe_real(t_fileio *fio, real *item, int n,
353 const char *desc, const char *srcfile, int line);
354 bool gmx_fio_ndoe_float(t_fileio *fio, float *item, int n,
355 const char *desc, const char *srcfile, int line);
356 bool gmx_fio_ndoe_double(t_fileio *fio, double *item, int n,
357 const char *desc, const char *srcfile, int line);
358 bool gmx_fio_ndoe_bool(t_fileio *fio, bool *item, int n,
359 const char *desc, const char *srcfile, int line);
360 bool gmx_fio_ndoe_int(t_fileio *fio, int *item, int n,
361 const char *desc, const char *srcfile, int line);
362 bool gmx_fio_ndoe_gmx_large_int(t_fileio *fio, gmx_large_int_t *item, int n,
363 const char *desc, const char *srcfile,
364 int line);
365 bool gmx_fio_ndoe_uchar(t_fileio *fio, unsigned char *item, int n,
366 const char *desc, const char *srcfile, int line);
367 bool gmx_fio_ndoe_ushort(t_fileio *fio, unsigned short *item, int n,
368 const char *desc, const char *srcfile, int line);
369 bool gmx_fio_ndoe_rvec(t_fileio *fio, rvec *item, int n,
370 const char *desc, const char *srcfile, int line);
371 bool gmx_fio_ndoe_ivec(t_fileio *fio, ivec *item, int n,
372 const char *desc, const char *srcfile, int line);
373 bool gmx_fio_ndoe_string(t_fileio *fio, char *item[], int n,
374 const char *desc, const char *srcfile, int line);
378 /* convenience macros */
379 #define gmx_fio_read_real(fio, item) gmx_fio_reade_real(fio, &item, (#item), __FILE__, __LINE__)
380 #define gmx_fio_read_float(fio, item) gmx_fio_reade_float(fio, &item, (#item), __FILE__, __LINE__)
381 #define gmx_fio_read_double(fio, item) gmx_fio_reade_double(fio, &item, (#item), __FILE__, __LINE__)
382 #define gmx_fio_read_int(fio, item) gmx_fio_reade_int(fio, &item, (#item), __FILE__, __LINE__)
383 #define gmx_fio_read_gmx_large_int(fio, item) gmx_fio_reade_gmx_large_int(fio, &item, (#item), __FILE__, __LINE__)
384 #define gmx_fio_read_uchar(fio, item) gmx_fio_reade_uchar(fio, &item, (#item), __FILE__, __LINE__)
385 #define gmx_fio_read_ushort(fio, item) gmx_fio_reade_ushort(fio, &item, (#item), __FILE__, __LINE__)
386 #define gmx_fio_read_rvec(fio, item) gmx_fio_reade_rvec(fio, item, (#item), __FILE__, __LINE__)
387 #define gmx_fio_read_ivec(fio, item) gmx_fio_reade_ivec(fio, item, (#item), __FILE__, __LINE__)
388 #define gmx_fio_read_string(fio, item) gmx_fio_reade_string(fio, item, (#item), __FILE__, __LINE__)
390 #define gmx_fio_write_real(fio, item) gmx_fio_writee_real(fio, item, (#item), __FILE__, __LINE__)
391 #define gmx_fio_write_float(fio, item) gmx_fio_writee_float(fio, item, (#item), __FILE__, __LINE__)
392 #define gmx_fio_write_double(fio, item) gmx_fio_writee_double(fio, item, (#item), __FILE__, __LINE__)
393 #define gmx_fio_write_int(fio, item) gmx_fio_writee_int(fio, item, (#item), __FILE__, __LINE__)
394 #define gmx_fio_write_gmx_large_int(fio, item) gmx_fio_writee_gmx_large_int(fio, item, (#item), __FILE__, __LINE__)
395 #define gmx_fio_write_uchar(fio, item) gmx_fio_writee_uchar(fio, item, (#item), __FILE__, __LINE__)
396 #define gmx_fio_write_ushort(fio, item) gmx_fio_writee_ushort(fio, item, (#item), __FILE__, __LINE__)
397 #define gmx_fio_write_rvec(fio, item) gmx_fio_writee_rvec(fio, item, (#item), __FILE__, __LINE__)
398 #define gmx_fio_write_ivec(fio, item) gmx_fio_writee_ivec(fio, item, (#item), __FILE__, __LINE__)
399 #define gmx_fio_write_string(fio, item) gmx_fio_writee_string(fio, item, (#item), __FILE__, __LINE__)
401 #define gmx_fio_do_real(fio, item) gmx_fio_doe_real(fio, &item, (#item), __FILE__, __LINE__)
402 #define gmx_fio_do_float(fio, item) gmx_fio_doe_float(fio, &item, (#item), __FILE__, __LINE__)
403 #define gmx_fio_do_double(fio, item) gmx_fio_doe_double(fio, &item, (#item), __FILE__, __LINE__)
404 #define gmx_fio_do_bool(fio, item) gmx_fio_doe_bool(fio, &item, (#item), __FILE__, __LINE__)
405 #define gmx_fio_do_int(fio, item) gmx_fio_doe_int(fio, &item, (#item), __FILE__, __LINE__)
406 #define gmx_fio_do_gmx_large_int(fio, item) gmx_fio_doe_gmx_large_int(fio, &item, (#item), __FILE__, __LINE__)
407 #define gmx_fio_do_uchar(fio, item) gmx_fio_doe_uchar(fio, &item, (#item), __FILE__, __LINE__)
408 #define gmx_fio_do_ushort(fio, item) gmx_fio_doe_ushort(fio, &item, (#item), __FILE__, __LINE__)
409 #define gmx_fio_do_rvec(fio, item) gmx_fio_doe_rvec(fio, &item, (#item), __FILE__, __LINE__)
410 #define gmx_fio_do_ivec(fio, item) gmx_fio_doe_ivec(fio, &item, (#item), __FILE__, __LINE__)
411 #define gmx_fio_do_string(fio, item) gmx_fio_doe_string(fio, item, (#item), __FILE__, __LINE__)
416 #define gmx_fio_nread_real(fio, item, n) gmx_fio_nreade_real(fio, item, n, (#item), __FILE__, __LINE__)
417 #define gmx_fio_nread_float(fio, item, n) gmx_fio_nreade_float(fio, item, n, (#item), __FILE__, __LINE__)
418 #define gmx_fio_nread_double(fio, item, n) gmx_fio_nreade_double(fio, item, n, (#item), __FILE__, __LINE__)
419 #define gmx_fio_nread_int(fio, item, n) gmx_fio_nreade_int(fio, item, n, (#item), __FILE__, __LINE__)
420 #define gmx_fio_nread_gmx_large_int(fio, item, n) gmx_fio_nreade_gmx_large_int(fio, item, n, (#item), __FILE__, __LINE__)
421 #define gmx_fio_nread_uchar(fio, item, n) gmx_fio_nreade_uchar(fio, item, n, (#item), __FILE__, __LINE__)
422 #define gmx_fio_nread_ushort(fio, item, n) gmx_fio_nreade_ushort(fio, item, n, (#item), __FILE__, __LINE__)
423 #define gmx_fio_nread_rvec(fio, item, n) gmx_fio_nreade_rvec(fio, item, n, (#item), __FILE__, __LINE__)
424 #define gmx_fio_nread_ivec(fio, item, n) gmx_fio_nreade_ivec(fio, item, n, (#item), __FILE__, __LINE__)
425 #define gmx_fio_nread_string(fio, item, n) gmx_fio_nreade_string(fio, item, n, (#item), __FILE__, __LINE__)
427 #define gmx_fio_nwrite_real(fio, item, n) gmx_fio_nwritee_real(fio, item, n, (#item), __FILE__, __LINE__)
428 #define gmx_fio_nwrite_float(fio, item, n) gmx_fio_nwritee_float(fio, item, n, (#item), __FILE__, __LINE__)
429 #define gmx_fio_nwrite_double(fio, item, n) gmx_fio_nwritee_double(fio, item, n, (#item), __FILE__, __LINE__)
430 #define gmx_fio_nwrite_int(fio, item, n) gmx_fio_nwritee_int(fio, item, n, (#item), __FILE__, __LINE__)
431 #define gmx_fio_nwrite_gmx_large_int(fio, item, n) gmx_fio_nwritee_gmx_large_int(fio, item, n, (#item), __FILE__, __LINE__)
432 #define gmx_fio_nwrite_uchar(fio, item, n) gmx_fio_nwritee_uchar(fio, item, n, (#item), __FILE__, __LINE__)
433 #define gmx_fio_nwrite_ushort(fio, item, n) gmx_fio_nwritee_ushort(fio, item, n, (#item), __FILE__, __LINE__)
434 #define gmx_fio_nwrite_rvec(fio, item, n) gmx_fio_nwritee_rvec(fio, item, n, (#item), __FILE__, __LINE__)
435 #define gmx_fio_nwrite_ivec(fio, item, n) gmx_fio_nwritee_ivec(fio, item, n, (#item), __FILE__, __LINE__)
436 #define gmx_fio_nwrite_string(fio, item, n) gmx_fio_nwritee_string(fio, item, n, (#item), __FILE__, __LINE__)
438 #define gmx_fio_ndo_real(fio, item, n) gmx_fio_ndoe_real(fio, item, n, (#item), __FILE__, __LINE__)
439 #define gmx_fio_ndo_float(fio, item, n) gmx_fio_ndoe_float(fio, item, n, (#item), __FILE__, __LINE__)
440 #define gmx_fio_ndo_double(fio, item, n) gmx_fio_ndoe_double(fio, item, n, (#item), __FILE__, __LINE__)
441 #define gmx_fio_ndo_bool(fio, item, n) gmx_fio_ndoe_bool(fio, item, n, (#item), __FILE__, __LINE__)
442 #define gmx_fio_ndo_int(fio, item, n) gmx_fio_ndoe_int(fio, item, n, (#item), __FILE__, __LINE__)
443 #define gmx_fio_ndo_gmx_large_int(fio, item, n) gmx_fio_ndoe_gmx_large_int(fio, item, n, (#item), __FILE__, __LINE__)
444 #define gmx_fio_ndo_uchar(fio, item, n) gmx_fio_ndoe_uchar(fio, item, n, (#item), __FILE__, __LINE__)
445 #define gmx_fio_ndo_ushort(fio, item, n) gmx_fio_ndoe_ushort(fio, item, n, (#item), __FILE__, __LINE__)
446 #define gmx_fio_ndo_rvec(fio, item, n) gmx_fio_ndoe_rvec(fio, item, n, (#item), __FILE__, __LINE__)
447 #define gmx_fio_ndo_ivec(fio, item, n) gmx_fio_ndoe_ivec(fio, item, n, (#item), __FILE__, __LINE__)
448 #define gmx_fio_ndo_string(fio, item, n) gmx_fio_ndoe_string(fio, item, n, (#item), __FILE__, __LINE__)
452 #endif