Merge branch 'master' of git://git.gromacs.org/gromacs
[gromacs/adressmacs.git] / include / toputil.h
blobf85bec1db5cef40bb6ffa1abcca0ea538716fc6a
1 /*
2 *
3 * This source code is part of
4 *
5 * G R O M A C S
6 *
7 * GROningen MAchine for Chemical Simulations
8 *
9 * VERSION 3.2.0
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.
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36 #ifndef _toputil_h
37 #define _toputil_h
39 #include "grompp.h"
40 #include "gpp_atomtype.h"
42 #ifdef __cplusplus
43 extern "C" {
44 #endif
46 /* UTILITIES */
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);
58 /* INITIATE */
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);
68 /* FREE */
69 void done_block(t_block *block);
71 void done_top(t_topology *top);
73 void done_atom (t_atoms *at);
75 void done_mi(t_molinfo *mi);
77 /* PRINTING */
79 void print_blocka(FILE *out,const char *szName,const char *szIndex,
80 const char *szA,t_blocka *block);
82 void print_atoms(FILE *out,gpp_atomtype_t atype,t_atoms *at,int *cgnr,
83 gmx_bool bRTPresname);
85 void print_bondeds(FILE *out,int natoms,directive d,
86 int ftype,int fsubtype,t_params plist[]);
88 void print_excl(FILE *out, int natoms, t_excls excls[]);
90 #ifdef __cplusplus
92 #endif
94 #endif /* _toputil_h */