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/*
*
* This source code is part of
*
* G R O M A C S
*
* GROningen MAchine for Chemical Simulations
*
* VERSION 3.2.0
* Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team,
* check out http://www.gromacs.org for more information.
* This program is free software; you can redistribute it and/or
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation; either version 2
* of the License, or (at your option) any later version.
*
* If you want to redistribute modifications, please consider that
* scientific software is very special. Version control is crucial -
* bugs must be traceable. We will be happy to consider code for
* inclusion in the official distribution, but derived work must not
* be called official GROMACS. Details are found in the README & COPYING
* files - if they are missing, get the official version at www.gromacs.org.
*
* To help us fund GROMACS development, we humbly ask that you cite
* the papers on the package - you can find them in the top README file.
*
* For more info, check our website at http://www.gromacs.org
*
* And Hey:
* Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
*/
#ifndef _toputil_h
#define _toputil_h
#include "grompp.h"
#include "gpp_atomtype.h"
#ifdef __cplusplus
extern "C" {
#endif
/* UTILITIES */
int name2index(char *str, char ***typenames, int ntypes);
void pr_alloc (int extra, t_params *pr);
void set_p_string(t_param *p,const char *s);
void cp_param(t_param *dest,t_param *src);
void add_param_to_list(t_params *list, t_param *b);
/* INITIATE */
void init_plist(t_params plist[]);
void init_molinfo(t_molinfo *mol);
void init_top (t_topology *top);
void done_top(t_topology *top);
/* FREE */
void done_block(t_block *block);
void done_top(t_topology *top);
void done_atom (t_atoms *at);
void done_mi(t_molinfo *mi);
/* PRINTING */
void print_blocka(FILE *out,const char *szName,const char *szIndex,
const char *szA,t_blocka *block);
void print_atoms(FILE *out,gpp_atomtype_t atype,t_atoms *at,int *cgnr,
gmx_bool bRTPresname);
void print_bondeds(FILE *out,int natoms,directive d,
int ftype,int fsubtype,t_params plist[]);
void print_excl(FILE *out, int natoms, t_excls excls[]);
#ifdef __cplusplus
}
#endif
#endif /* _toputil_h */
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