src/gromacs/fileio/g96io.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
   5  * Copyright (c) 2001-2004, The GROMACS development team.
   6  * Copyright (c) 2013,2014,2015,2016,2017, 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.
  10  *
  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.
  15  *
  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.
  20  *
  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.
  25  *
  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.
  33  *
  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.
  36  */
  37 #ifndef GMX_FILEIO_G96IO_H
  38 #define GMX_FILEIO_G96IO_H
  39
  40 #include <stdio.h>
  41
  42
  43 #ifdef __cplusplus
  44 extern "C" {
  45 #endif
  46
  47 struct t_symtab;
  48 struct t_trxframe;
  49
  50 int read_g96_conf(FILE *fp, const char *infile, char **name, struct t_trxframe *fr,
  51                   struct t_symtab *symtab, char *line);
  52 /* read a Gromos96 coordinate or trajectory file,                       *
  53  * returns the number of atoms                                          *
  54  * sets what's in the frame in info                                     *
  55  * read from fp, infile is only needed for error messages               *
  56  * nwanted is the number of wanted coordinates,                         *
  57  * set this to -1 if you want to know the number of atoms in the file   *
  58  * title, atoms, x, v can all be NULL, in which case they won't be read *
  59  * line holds the previous line for trajectory reading                  *
  60  *
  61  * symtab only needs to be valid if fr->atoms is valid
  62  *
  63  * If name is not nullptr, gmx_strdup the first g96 title string into it. */
  64
  65 void write_g96_conf(FILE *out, const char *title, const t_trxframe *fr, int nindex, const int *index);
  66 /* write a Gromos96 coordinate file or trajectory frame *
  67  * index can be NULL                                    */
  68
  69 #ifdef __cplusplus
  70 }
  71 #endif
  72
  73 #endif