include/resall.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
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   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
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  35
  36 #ifndef _resall_h
  37 #define _resall_h
  38
  39 #include "typedefs.h"
  40 #include "hackblock.h"
  41 #include "gpp_atomtype.h"
  42 #include "grompp.h"
  43
  44 extern t_restp *search_rtp(char *key,int nrtp,t_restp rtp[]);
  45 /* Search for an entry in the rtp database */
  46
  47 extern gpp_atomtype_t read_atype(const char *adb,t_symtab *tab);
  48 /* read atom type database */
  49
  50 extern int read_resall(char *resdb, int bts[], t_restp **rtp,
  51                        gpp_atomtype_t atype, t_symtab *tab,
  52                        bool *bAlldih, int *nrexcl,
  53                        bool *HH14, bool *bRemoveDih);
  54 /* read rtp database */
  55
  56 extern void print_resall(FILE *out, int bts[], int nrtp, t_restp rtp[],
  57                          gpp_atomtype_t atype, bool bAlldih, int nrexcl,
  58                          bool HH14, bool remove_dih);
  59 /* write rtp database */
  60
  61 #endif  /* _resall_h */