include/grompp.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  * Good ROcking Metal Altar for Chronical Sinners
  28  */
  29
  30 #ifndef _grompp_h
  31 #define _grompp_h
  32
  33 static char *SRCID_grompp_h = "$Id$";
  34
  35 #ifdef HAVE_IDENT
  36 #ident  "@(#) grompp.h 1.37 2/2/97"
  37 #endif /* HAVE_IDENT */
  38
  39 #include <stdio.h>
  40 #include "typedefs.h"
  41 #include "macros.h"
  42
  43 typedef struct {
  44   atom_id a[MAXATOMLIST];       /* The atom list (eg. bonds: particle   */
  45                                 /* i = a[0] (AI), j = a[1] (AJ))        */
  46   real    c[MAXFORCEPARAM];     /* Force parameters (eg. b0 = c[0])     */
  47   char    *s;                   /* A string (instead of parameters),    *
  48                                  * read from the .rtp file in pdb2gmx   */
  49 } t_param;
  50
  51 typedef struct {
  52   int           nr;             /* The number of bonds in this record   */
  53   t_param       *param;         /* Array of parameters (dim: nr)        */
  54 } t_params;
  55
  56 typedef struct {
  57   char          **name;
  58   int           nrexcl;         /* Number of exclusions per atom        */
  59   bool          excl_set;       /* Have exclusions been generated?      */
  60   bool          bProcessed;     /* Has the mol been processed           */
  61   t_atoms       atoms;          /* Atoms                                */
  62   t_block       cgs;            /* Charge groups                        */
  63   t_block       mols;           /* Molecules                            */
  64   t_params      plist[F_NRE];   /* Parameters in old style              */
  65 } t_molinfo;
  66
  67 typedef struct {
  68   int           nr;             /* The number of atomtypes              */
  69   t_atom        *atom;          /* Array of atoms                       */
  70   char          ***atomname;    /* Names of the atomtypes               */
  71   t_param       *nb;            /* Nonbonded force default params       */
  72 } t_atomtype;
  73
  74 typedef enum {
  75   d_defaults,
  76   d_atomtypes,
  77   d_bondtypes,
  78   d_constrainttypes,
  79   d_pairtypes,
  80   d_angletypes,
  81   d_dihedraltypes,
  82   d_nonbond_params,
  83   d_blocktype,
  84   d_moleculetype,
  85   d_atoms,
  86   d_dum2,
  87   d_dum3,
  88   d_dum4,
  89   d_bonds,
  90   d_exclusions,
  91   d_pairs,
  92   d_angles,
  93   d_dihedrals,
  94   d_constraints,
  95   d_settles,
  96   d_system,
  97   d_molecules,
  98   d_position_restraints,
  99   d_angle_restraints,
 100   d_angle_restraints_z,
 101   d_distance_restraints,
 102   d_maxdir,
 103   d_invalid,
 104   d_none
 105 } directive;
 106
 107 static char *ds[d_maxdir+1] = {
 108   "defaults",
 109   "atomtypes",
 110   "bondtypes",
 111   "constrainttypes",
 112   "pairtypes",
 113   "angletypes",
 114   "dihedraltypes",
 115   "nonbond_params",
 116   "blocktype",
 117   "moleculetype",
 118   "atoms",
 119   "dummies2",
 120   "dummies3",
 121   "dummies4",
 122   "bonds",
 123   "exclusions",
 124   "pairs",
 125   "angles",
 126   "dihedrals",
 127   "constraints",
 128   "settles",
 129   "system",
 130   "molecules",
 131   "position_restraints",
 132   "angle_restraints",
 133   "angle_restraints_z",
 134   "distance_restraints",
 135   "invalid"
 136   };
 137
 138 extern void convert_harmonics(int nrmols,t_molinfo mols[],t_atomtype *atype);
 139
 140 #endif  /* _grompp_h */