src/kernel/pdb2top.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 2.0
  11  *
  12  * Copyright (c) 1991-1999
  13  * BIOSON Research Institute, Dept. of Biophysical Chemistry
  14  * University of Groningen, The Netherlands
  15  *
  16  * Please refer to:
  17  * GROMACS: A message-passing parallel molecular dynamics implementation
  18  * H.J.C. Berendsen, D. van der Spoel and R. van Drunen
  19  * Comp. Phys. Comm. 91, 43-56 (1995)
  20  *
  21  * Also check out our WWW page:
  22  * http://md.chem.rug.nl/~gmx
  23  * or e-mail to:
  24  * gromacs@chem.rug.nl
  25  *
  26  * And Hey:
  27  * GRowing Old MAkes el Chrono Sweat
  28  */
  29
  30 #ifndef _pdb2top_h
  31 #define _pdb2top_h
  32
  33 static char *SRCID_pdb2top_h = "$Id$";
  34
  35 #ifdef HAVE_IDENT
  36 #ident  "@(#) pdb2top.h 1.19 2/2/97"
  37 #endif /* HAVE_IDENT */
  38 #include "typedefs.h"
  39 #include "toputil.h"
  40 #include "hackblock.h"
  41
  42 /* this *MUST* correspond to array in pdb2top.c */
  43 enum { ehisA, ehisB, ehisH, ehis1, ehisNR };
  44 extern char *hh[ehisNR];
  45
  46 typedef struct {
  47   int  res1,res2;
  48   char *a1,*a2;
  49 } t_ssbond;
  50
  51 typedef struct {
  52   char *name;
  53   int  nr;
  54 } t_mols;
  55
  56 extern char *choose_ff(void);
  57 /* Strange place for this function... */
  58
  59 extern void print_top_comment(FILE *out, char *title, bool bITP);
  60
  61 extern void print_top_header(FILE *out, char *title, bool bITP,
  62                              char *ff, real mHmult);
  63
  64 extern void print_top_mols(FILE *out, char *title, int nincl, char **incls,
  65                            int nmol, t_mols *mols);
  66
  67 extern void pdb2top(FILE *top_file, char *posre_fn, char *molname,
  68                     t_atoms *atoms,rvec **x,
  69                     t_atomtype *atype,t_symtab *tab,
  70                     int bts[],
  71                     int nrtp,t_restp   rtp[],
  72                     t_hackblock *ntdb, t_hackblock *ctdb,
  73                     bool bH14, int rn, int rc, bool bAlldih,
  74                     bool bDummies, bool bDummyAromatics, real mHmult,
  75                     int nssbonds, t_ssbond ssbonds[], int nrexcl,
  76                     real long_bond_dist, real short_bond_dist);
  77 /* Create a topology ! */
  78 extern bool is_int(double x);
  79 /* Returns TRUE when x is integer */
  80
  81 extern void print_sums(t_atoms *atoms, bool bSystem);
  82
  83 extern void write_top(FILE *out, char *pr,char *molname,
  84                       t_atoms *at,int bts[],t_params plist[],t_block *excl,
  85                       t_atomtype *atype,int *cgnr, int nrexcl);
  86 /* NOTE: nrexcl is not the size of *excl! */
  87
  88 #endif  /* _pdb2top_h */