src/gromacs/gmxpreprocess/gpp_bond_atomtype.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) 2011,2014,2015, 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.
  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
  38 #ifndef GMX_GMXPREPROCESS_GPP_BONDATOMTYPE_H
  39 #define GMX_GMXPREPROCESS_GPP_BONDATOMTYPE_H
  40
  41 #include <stdio.h>
  42
  43 typedef struct gpp_bondatomtype *t_bond_atomtype;
  44
  45 int get_bond_atomtype_type(char *str, t_bond_atomtype at);
  46 /* Return atomtype corresponding to case-insensitive str
  47    or NOTSET if not found */
  48
  49 char *get_bond_atomtype_name(int nt, t_bond_atomtype at);
  50 /* Return name corresponding to atomtype nt, or NULL if not found */
  51
  52 t_bond_atomtype init_bond_atomtype(void);
  53 /* Return a new atomtype structure */
  54
  55 void done_bond_atomtype(t_bond_atomtype *at);
  56 /* Free the memory in the structure */
  57
  58 void add_bond_atomtype(t_bond_atomtype at, struct t_symtab *tab,
  59                        char *name);
  60 /* Add a complete new atom type to an existing atomtype structure */
  61
  62 #endif