/*
+ * This file is part of the GROMACS molecular simulation package.
*
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2013, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
*
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
- * For more info, check our website at http://www.gromacs.org
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
*
- * And Hey:
- * Gromacs Runs On Most of All Computer Systems
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
-#ifndef _filenm_h
-#define _filenm_h
+#ifndef GMX_FILEIO_FILENM_H
+#define GMX_FILEIO_FILENM_H
#include "futil.h"
extern "C" {
#endif
+/* this enum should correspond to the array deffile in gmxlib/filenm.c */
+enum {
+ efMDP,
+ efTRX, efTRO, efTRN, efTRR, efTRJ, efXTC, efG87,
+ efEDR,
+ efSTX, efSTO, efGRO, efG96, efPDB, efBRK, efENT, efESP, efPQR, efXYZ,
+ efCPT,
+ efLOG, efXVG, efOUT,
+ efNDX,
+ efTOP, efITP,
+ efTPX, efTPS, efTPR, efTPA, efTPB,
+ efTEX, efRTP, efATP, efHDB,
+ efDAT, efDLG,
+ efMAP, efEPS, efMAT, efM2P,
+ efMTX,
+ efEDI,
+ efCUB,
+ efXPM,
+ efRND,
+ efNR
+};
+
+typedef struct {
+ int ftp; /* File type (see enum above) */
+ const char *opt; /* Command line option */
+ const char *fn; /* File name (as set in source code) */
+ unsigned long flag; /* Flag for all kinds of info (see defs)*/
+ int nfiles; /* number of files */
+ char **fns; /* File names */
+} t_filenm;
+
+#define ffSET 1<<0
+#define ffREAD 1<<1
+#define ffWRITE 1<<2
+#define ffOPT 1<<3
+#define ffLIB 1<<4
+#define ffMULT 1<<5
+#define ffRW (ffREAD | ffWRITE)
+#define ffOPTRD (ffREAD | ffOPT)
+#define ffOPTWR (ffWRITE| ffOPT)
+#define ffOPTRW (ffRW | ffOPT)
+#define ffLIBRD (ffREAD | ffLIB)
+#define ffLIBOPTRD (ffOPTRD | ffLIB)
+#define ffRDMULT (ffREAD | ffMULT)
+#define ffOPTRDMULT (ffRDMULT | ffOPT)
+#define ffWRMULT (ffWRITE | ffMULT)
+#define ffOPTWRMULT (ffWRMULT | ffOPT)
+
void set_default_file_name(const char *name);
/* Set the default file name for all file types to name */
/* Return the number of files for the first option with type ftp
and the files in **fns[] (will be allocated), or NULL when none found. */
-#if 0
-/* This function is not thread-safe and used nowhere: */
-char *ftp2filter(int ftp);
-/* Return a file extension filter for file type */
-#endif
-
#define ftp2FILE(ftp, nfile, fnm, mode) ffopen(ftp2fn(ftp, nfile, fnm), mode)
/* Return a file pointer from the filename (see above) */
}
#endif
-#endif /* _filenm_h */
+#endif /* GMX_FILEIO_FILENM_H */
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff