2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team.
6 * Copyright (c) 2013,2014,2015, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
11 * GROMACS is free software; you can redistribute it and/or
12 * modify it under the terms of the GNU Lesser General Public License
13 * as published by the Free Software Foundation; either version 2.1
14 * of the License, or (at your option) any later version.
16 * GROMACS is distributed in the hope that it will be useful,
17 * but WITHOUT ANY WARRANTY; without even the implied warranty of
18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 * Lesser General Public License for more details.
21 * You should have received a copy of the GNU Lesser General Public
22 * License along with GROMACS; if not, see
23 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 * If you want to redistribute modifications to GROMACS, please
27 * consider that scientific software is very special. Version
28 * control is crucial - bugs must be traceable. We will be happy to
29 * consider code for inclusion in the official distribution, but
30 * derived work must not be called official GROMACS. Details are found
31 * in the README & COPYING files - if they are missing, get the
32 * official version at http://www.gromacs.org.
34 * To help us fund GROMACS development, we humbly ask that you cite
35 * the research papers on the package. Check out http://www.gromacs.org.
39 #include "gmxfio-xdr.h"
45 #include "gromacs/fileio/gmxfio.h"
46 #include "gromacs/fileio/xdrf.h"
47 #include "gromacs/utility/fatalerror.h"
48 #include "gromacs/utility/smalloc.h"
50 #include "gmxfio-impl.h"
52 /* Enumerated for data types in files */
54 eioREAL, eioFLOAT, eioDOUBLE, eioINT, eioINT64,
55 eioUCHAR, eioNUCHAR, eioUSHORT,
56 eioRVEC, eioNRVEC, eioIVEC, eioSTRING, eioNR
59 static const char *eioNames[eioNR] =
61 "REAL", "INT", "GMX_STE_T", "UCHAR", "NUCHAR", "USHORT", "RVEC", "NRVEC",
65 void gmx_fio_setprecision(t_fileio *fio, gmx_bool bDouble)
68 fio->bDouble = bDouble;
72 XDR *gmx_fio_getxdr(t_fileio *fio)
76 assert(fio->xdr != NULL);
82 /* check the number of items given against the type */
83 static void gmx_fio_check_nitem(int eio, int nitem, const char *file, int line)
85 if ((nitem != 1) && !((eio == eioNRVEC) || (eio == eioNUCHAR)))
88 "nitem (%d) may differ from 1 only for %s or %s, not for %s"
89 "(%s, %d)", nitem, eioNames[eioNUCHAR], eioNames[eioNRVEC],
90 eioNames[eio], file, line);
94 /* output a data type error. */
95 static void gmx_fio_fe(t_fileio *fio, int eio, const char *desc,
96 const char *srcfile, int line)
99 gmx_fatal(FARGS, "Trying to %s %s type %d (%s), src %s, line %d",
100 fio->bRead ? "read" : "write", desc, eio,
101 ((eio >= 0) && (eio < eioNR)) ? eioNames[eio] : "unknown",
105 /* This is the part that reads xdr files. */
107 static gmx_bool do_xdr(t_fileio *fio, void *item, int nitem, int eio,
108 const char *desc, const char *srcfile, int line)
110 unsigned char ucdum, *ucptr;
114 int j, m, *iptr, idum;
121 assert(fio->xdr != NULL);
122 gmx_fio_check_nitem(eio, nitem, srcfile, line);
128 if (item && !fio->bRead)
130 d = *((real *) item);
132 res = xdr_double(fio->xdr, &d);
135 *((real *) item) = d;
140 if (item && !fio->bRead)
142 f = *((real *) item);
144 res = xdr_float(fio->xdr, &f);
147 *((real *) item) = f;
152 if (item && !fio->bRead)
154 f = *((float *) item);
156 res = xdr_float(fio->xdr, &f);
159 *((float *) item) = f;
163 if (item && !fio->bRead)
165 d = *((double *) item);
167 res = xdr_double(fio->xdr, &d);
170 *((double *) item) = d;
174 if (item && !fio->bRead)
176 idum = *(int *) item;
178 res = xdr_int(fio->xdr, &idum);
181 *(int *) item = idum;
185 if (item && !fio->bRead)
187 sdum = *(gmx_int64_t *) item;
189 res = xdr_int64(fio->xdr, &sdum);
192 *(gmx_int64_t *) item = sdum;
196 if (item && !fio->bRead)
198 ucdum = *(unsigned char *) item;
200 res = xdr_u_char(fio->xdr, &ucdum);
203 *(unsigned char *) item = ucdum;
207 ucptr = (unsigned char *) item;
209 for (j = 0; (j < nitem) && res; j++)
211 res = xdr_u_char(fio->xdr, &(ucptr[j]));
215 if (item && !fio->bRead)
217 us = *(unsigned short *) item;
219 res = xdr_u_short(fio->xdr, (unsigned short *) &us);
222 *(unsigned short *) item = us;
228 if (item && !fio->bRead)
230 for (m = 0; (m < DIM); m++)
232 dvec[m] = ((real *) item)[m];
235 res = xdr_vector(fio->xdr, (char *) dvec, DIM,
236 (unsigned int) sizeof(double),
237 (xdrproc_t) xdr_double);
240 for (m = 0; (m < DIM); m++)
242 ((real *) item)[m] = dvec[m];
248 if (item && !fio->bRead)
250 for (m = 0; (m < DIM); m++)
252 fvec[m] = ((real *) item)[m];
255 res = xdr_vector(fio->xdr, (char *) fvec, DIM,
256 (unsigned int) sizeof(float),
257 (xdrproc_t) xdr_float);
260 for (m = 0; (m < DIM); m++)
262 ((real *) item)[m] = fvec[m];
270 for (j = 0; (j < nitem) && res; j++)
274 ptr = ((rvec *) item)[j];
276 res = do_xdr(fio, ptr, 1, eioRVEC, desc, srcfile, line);
282 for (m = 0; (m < DIM) && res; m++)
284 if (item && !fio->bRead)
288 res = xdr_int(fio->xdr, &idum);
304 slen = strlen((char *) item) + 1;
316 if (xdr_int(fio->xdr, &slen) <= 0)
318 gmx_fatal(FARGS, "wrong string length %d for string %s"
319 " (source %s, line %d)", slen, desc, srcfile, line);
321 if (!item && fio->bRead)
331 res = xdr_string(fio->xdr, &cptr, slen);
337 if (!item && fio->bRead)
344 gmx_fio_fe(fio, eio, desc, srcfile, line);
350 /*******************************************************************
352 * READ/WRITE FUNCTIONS
354 *******************************************************************/
356 gmx_bool gmx_fio_writee_string(t_fileio *fio, const char *item,
357 const char *desc, const char *srcfile, int line)
360 void *it = (void*)item; /* ugh.. */
362 ret = do_xdr(fio, it, 1, eioSTRING, desc, srcfile, line);
367 gmx_bool gmx_fio_doe_real(t_fileio *fio, real *item,
368 const char *desc, const char *srcfile, int line)
372 ret = do_xdr(fio, item, 1, eioREAL, desc, srcfile, line);
378 gmx_bool gmx_fio_doe_float(t_fileio *fio, float *item,
379 const char *desc, const char *srcfile, int line)
383 ret = do_xdr(fio, item, 1, eioFLOAT, desc, srcfile, line);
388 gmx_bool gmx_fio_doe_double(t_fileio *fio, double *item,
389 const char *desc, const char *srcfile, int line)
393 ret = do_xdr(fio, item, 1, eioDOUBLE, desc, srcfile, line);
399 gmx_bool gmx_fio_doe_gmx_bool(t_fileio *fio, gmx_bool *item,
400 const char *desc, const char *srcfile, int line)
408 ret = do_xdr(fio, &itmp, 1, eioINT, desc, srcfile, line);
414 ret = do_xdr(fio, &itmp, 1, eioINT, desc, srcfile, line);
420 gmx_bool gmx_fio_doe_int(t_fileio *fio, int *item,
421 const char *desc, const char *srcfile, int line)
425 ret = do_xdr(fio, item, 1, eioINT, desc, srcfile, line);
430 gmx_bool gmx_fio_doe_int64(t_fileio *fio, gmx_int64_t *item,
431 const char *desc, const char *srcfile, int line)
435 ret = do_xdr(fio, item, 1, eioINT64, desc, srcfile, line);
440 gmx_bool gmx_fio_doe_uchar(t_fileio *fio, unsigned char *item,
441 const char *desc, const char *srcfile, int line)
445 ret = do_xdr(fio, item, 1, eioUCHAR, desc, srcfile, line);
450 gmx_bool gmx_fio_doe_ushort(t_fileio *fio, unsigned short *item,
451 const char *desc, const char *srcfile, int line)
455 ret = do_xdr(fio, item, 1, eioUSHORT, desc, srcfile, line);
460 gmx_bool gmx_fio_doe_rvec(t_fileio *fio, rvec *item,
461 const char *desc, const char *srcfile, int line)
465 ret = do_xdr(fio, item, 1, eioRVEC, desc, srcfile, line);
470 gmx_bool gmx_fio_doe_ivec(t_fileio *fio, ivec *item,
471 const char *desc, const char *srcfile, int line)
475 ret = do_xdr(fio, item, 1, eioIVEC, desc, srcfile, line);
480 gmx_bool gmx_fio_doe_string(t_fileio *fio, char *item,
481 const char *desc, const char *srcfile, int line)
485 ret = do_xdr(fio, item, 1, eioSTRING, desc, srcfile, line);
491 /* Array reading & writing */
493 gmx_bool gmx_fio_ndoe_real(t_fileio *fio, real *item, int n,
494 const char *desc, const char *srcfile, int line)
499 for (i = 0; i < n; i++)
501 ret = ret && do_xdr(fio, &(item[i]), 1, eioREAL, desc,
510 gmx_bool gmx_fio_ndoe_float(t_fileio *fio, float *item, int n,
511 const char *desc, const char *srcfile, int line)
516 for (i = 0; i < n; i++)
518 ret = ret && do_xdr(fio, &(item[i]), 1, eioFLOAT, desc,
527 gmx_bool gmx_fio_ndoe_double(t_fileio *fio, double *item, int n,
528 const char *desc, const char *srcfile, int line)
533 for (i = 0; i < n; i++)
535 ret = ret && do_xdr(fio, &(item[i]), 1, eioDOUBLE, desc,
544 gmx_bool gmx_fio_ndoe_gmx_bool(t_fileio *fio, gmx_bool *item, int n,
545 const char *desc, const char *srcfile, int line)
551 for (i = 0; i < n; i++)
556 ret = ret && do_xdr(fio, &itmp, 1, eioINT, desc, srcfile, line);
562 ret = ret && do_xdr(fio, &itmp, 1, eioINT, desc, srcfile, line);
569 gmx_bool gmx_fio_ndoe_int(t_fileio *fio, int *item, int n,
570 const char *desc, const char *srcfile, int line)
575 for (i = 0; i < n; i++)
577 ret = ret && do_xdr(fio, &(item[i]), 1, eioINT, desc,
586 gmx_bool gmx_fio_ndoe_int64(t_fileio *fio, gmx_int64_t *item, int n,
587 const char *desc, const char *srcfile, int line)
592 for (i = 0; i < n; i++)
594 ret = ret && do_xdr(fio, &(item[i]), 1, eioINT64, desc,
603 gmx_bool gmx_fio_ndoe_uchar(t_fileio *fio, unsigned char *item, int n,
604 const char *desc, const char *srcfile, int line)
608 ret = ret && do_xdr(fio, item, n, eioNUCHAR, desc,
616 gmx_bool gmx_fio_ndoe_ushort(t_fileio *fio, unsigned short *item, int n,
617 const char *desc, const char *srcfile, int line)
622 for (i = 0; i < n; i++)
624 ret = ret && do_xdr(fio, &(item[i]), 1, eioUSHORT, desc,
633 gmx_bool gmx_fio_ndoe_rvec(t_fileio *fio, rvec *item, int n,
634 const char *desc, const char *srcfile, int line)
638 ret = ret && do_xdr(fio, item, n, eioNRVEC, desc, srcfile, line);
645 gmx_bool gmx_fio_ndoe_ivec(t_fileio *fio, ivec *item, int n,
646 const char *desc, const char *srcfile, int line)
651 for (i = 0; i < n; i++)
653 ret = ret && do_xdr(fio, &(item[i]), 1, eioIVEC, desc,
662 gmx_bool gmx_fio_ndoe_string(t_fileio *fio, char *item[], int n,
663 const char *desc, const char *srcfile, int line)
668 for (i = 0; i < n; i++)
670 ret = ret && do_xdr(fio, &(item[i]), 1, eioSTRING, desc,