3 * This source code is part of
7 * GROningen MAchine for Chemical Simulations
10 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
11 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
12 * Copyright (c) 2001-2004, The GROMACS development team,
13 * check out http://www.gromacs.org for more information.
15 * This program is free software; you can redistribute it and/or
16 * modify it under the terms of the GNU General Public License
17 * as published by the Free Software Foundation; either version 2
18 * of the License, or (at your option) any later version.
20 * If you want to redistribute modifications, please consider that
21 * scientific software is very special. Version control is crucial -
22 * bugs must be traceable. We will be happy to consider code for
23 * inclusion in the official distribution, but derived work must not
24 * be called official GROMACS. Details are found in the README & COPYING
25 * files - if they are missing, get the official version at www.gromacs.org.
27 * To help us fund GROMACS development, we humbly ask that you cite
28 * the papers on the package - you can find them in the top README file.
30 * For more info, check our website at http://www.gromacs.org
33 * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
40 #include "gpp_atomtype.h"
48 int name2index(char *str, char ***typenames, int ntypes);
50 void pr_alloc (int extra, t_params *pr);
52 void set_p_string(t_param *p, const char *s);
54 void cp_param(t_param *dest, t_param *src);
56 void add_param_to_list(t_params *list, t_param *b);
60 void init_plist(t_params plist[]);
62 void init_molinfo(t_molinfo *mol);
64 void init_top (t_topology *top);
66 void done_top(t_topology *top);
69 void done_mi(t_molinfo *mi);
73 void print_blocka(FILE *out, const char *szName, const char *szIndex,
74 const char *szA, t_blocka *block);
76 void print_atoms(FILE *out, gpp_atomtype_t atype, t_atoms *at, int *cgnr,
77 gmx_bool bRTPresname);
79 void print_bondeds(FILE *out, int natoms, directive d,
80 int ftype, int fsubtype, t_params plist[]);
82 void print_excl(FILE *out, int natoms, t_excls excls[]);
88 #endif /* _toputil_h */