src/kernel/toppush.h

   1 /*
   2  * $Id$
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  *          GROningen MAchine for Chemical Simulations
   9  *
  10  *                        VERSION 3.1
  11  * Copyright (c) 1991-2001, University of Groningen, The Netherlands
  12  * This program is free software; you can redistribute it and/or
  13  * modify it under the terms of the GNU General Public License
  14  * as published by the Free Software Foundation; either version 2
  15  * of the License, or (at your option) any later version.
  16  *
  17  * If you want to redistribute modifications, please consider that
  18  * scientific software is very special. Version control is crucial -
  19  * bugs must be traceable. We will be happy to consider code for
  20  * inclusion in the official distribution, but derived work must not
  21  * be called official GROMACS. Details are found in the README & COPYING
  22  * files - if they are missing, get the official version at www.gromacs.org.
  23  *
  24  * To help us fund GROMACS development, we humbly ask that you cite
  25  * the papers on the package - you can find them in the top README file.
  26  *
  27  * For more info, check our website at http://www.gromacs.org
  28  *
  29  * And Hey:
  30  * Gromacs Runs One Microsecond At Cannonball Speeds
  31  */
  32
  33 #ifndef _toppush_h
  34 #define _toppush_h
  35
  36
  37 #include "typedefs.h"
  38 #include "toputil.h"
  39
  40 typedef struct {
  41   int     nr;   /* The number of entries in the list                    */
  42   int     nra2; /* The total number of entries in a                     */
  43   atom_id *nra; /* The number of entries in each a array (dim nr)       */
  44   atom_id **a;  /* The atom numbers (dim nr) the length of each element */
  45                 /* i is nra[i]                                          */
  46 } t_block2;
  47
  48 extern void generate_nbparams(int comb,int funct,t_params plist[],
  49                               t_atomtype *atype,real npow);
  50
  51 extern void push_at (t_symtab *symtab,t_atomtype *at,t_bond_atomtype *bat,char *line,int nb_funct,
  52                      t_nbparam ***nbparam,t_nbparam ***pair);
  53
  54 extern void push_bt(directive d,t_params bt[], int nral,
  55                     char ***typenames, int ntypes, char *line);
  56
  57 extern void push_dihedraltype(directive d,t_params bt[],
  58                               char ***typenames, int ntypes,char *line);
  59
  60 extern void push_nbt(directive d,t_nbparam **nbt,t_atomtype *atype,
  61                      char *plines,int nb_funct);
  62
  63 extern void push_atom(t_symtab   *symtab,
  64                       t_block    *cgs,
  65                       t_atoms    *at,
  66                       t_atomtype *atype,
  67                       char       *line,
  68                       int        *lastcg);
  69
  70 extern void push_bondnow (t_params *bond, t_param *b);
  71
  72 extern void push_bond(directive d,t_params bondtype[],t_params bond[],
  73                       t_atoms *at,t_atomtype *atype,char *line,bool bBonded,bool bGenPairs);
  74
  75 extern void push_mol(int nrmols,t_molinfo mols[],char *pline,
  76                      int *whichmol,int *nrcopies);
  77
  78 extern void push_molt(t_symtab *symtab,t_molinfo *newmol,char *line);
  79
  80 extern void init_block2(t_block2 *b2, int natom);
  81
  82 extern void done_block2(t_block2 *b2);
  83
  84 extern void push_excl(char *line, t_block2 *b2);
  85
  86 extern void merge_excl(t_block *excl, t_block2 *b2);
  87
  88 extern void b_to_b2(t_block *b, t_block2 *b2);
  89
  90 extern void b2_to_b(t_block2 *b2, t_block *b);
  91
  92 #endif  /* _toppush_h */