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) 2012,2014, 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.
38 #ifndef GMX_GMXPREPROCESS_TOPUTIL_H
39 #define GMX_GMXPREPROCESS_TOPUTIL_H
41 #include "gromacs/gmxpreprocess/gpp_atomtype.h"
42 #include "gromacs/gmxpreprocess/grompp-impl.h"
50 int name2index(char *str, char ***typenames, int ntypes);
52 void pr_alloc (int extra, t_params *pr);
54 void set_p_string(t_param *p, const char *s);
56 void cp_param(t_param *dest, t_param *src);
58 void add_param_to_list(t_params *list, t_param *b);
62 void init_plist(t_params plist[]);
64 void init_molinfo(t_molinfo *mol);
67 void done_mi(t_molinfo *mi);
71 void print_blocka(FILE *out, const char *szName, const char *szIndex,
72 const char *szA, t_blocka *block);
74 void print_atoms(FILE *out, gpp_atomtype_t atype, t_atoms *at, int *cgnr,
75 gmx_bool bRTPresname);
77 void print_bondeds(FILE *out, int natoms, directive d,
78 int ftype, int fsubtype, t_params plist[]);
80 void print_excl(FILE *out, int natoms, t_excls excls[]);