include/toputil.h

   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.
  14
  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.
  19  *
  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.
  26  *
  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.
  29  *
  30  * For more info, check our website at http://www.gromacs.org
  31  *
  32  * And Hey:
  33  * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
  34  */
  35
  36 #ifndef _toputil_h
  37 #define _toputil_h
  38
  39 #include "grompp.h"
  40 #include "gpp_atomtype.h"
  41
  42 #ifdef __cplusplus
  43 extern "C" {
  44 #endif
  45
  46 /* UTILITIES */
  47
  48 int name2index(char *str, char ***typenames, int ntypes);
  49
  50 void pr_alloc (int extra, t_params *pr);
  51
  52 void set_p_string(t_param *p,const char *s);
  53
  54 void cp_param(t_param *dest,t_param *src);
  55
  56 void add_param_to_list(t_params *list, t_param *b);
  57
  58 /* INITIATE */
  59
  60 void init_plist(t_params plist[]);
  61
  62 void init_molinfo(t_molinfo *mol);
  63
  64 void init_top  (t_topology *top);
  65
  66 void done_top(t_topology *top);
  67
  68 /* FREE */
  69 void done_block(t_block *block);
  70
  71 void done_top(t_topology *top);
  72
  73 void done_atom (t_atoms *at);
  74
  75 void done_mi(t_molinfo *mi);
  76
  77 /* PRINTING */
  78
  79 void print_blocka(FILE *out,const char *szName,const char *szIndex,
  80                          const char *szA,t_blocka *block);
  81
  82 void print_atoms(FILE *out,gpp_atomtype_t atype,t_atoms *at,int *cgnr,
  83                         gmx_bool bRTPresname);
  84
  85 void print_bondeds(FILE *out,int natoms,directive d,
  86                           int ftype,int fsubtype,t_params plist[]);
  87
  88 void print_excl(FILE *out, int natoms, t_excls excls[]);
  89
  90 #ifdef __cplusplus
  91 }
  92 #endif
  93
  94 #endif  /* _toputil_h */