include/bondf.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 _bondf_h
  31 #define _bondf_h
  32
  33 static char *SRCID_bondf_h = "$Id$";
  34
  35 #ifdef HAVE_IDENT
  36 #ident  "@(#) bondf.h 1.28 2/19/97"
  37 #endif /* HAVE_IDENT */
  38
  39 #ifdef CPLUSPLUS
  40 extern "C" {
  41 #endif
  42
  43 #include <stdio.h>
  44 #include "typedefs.h"
  45 #include "nrnb.h"
  46 #include "pbc.h"
  47
  48 extern void calc_bonds(FILE *log,t_idef *idef,
  49                        rvec x[],rvec f[],t_forcerec *fr,t_graph *g,
  50                        real epot[],t_nrnb *nrnb,matrix box,real lambda,
  51                        t_mdatoms *md,int ngrp,real egnb[],real egcoul[]);
  52 /*
  53  * The function calc_bonds() caluclates all bonded force interactions.
  54  * The "bonds" are specified as follows:
  55  *   int nbonds
  56  *          the total number of bonded interactions.
  57  *   t_iatom *forceatoms
  58  *     specifies which atoms are involved in a bond of a certain
  59  *     type, see also struct t_idef.
  60  *   t_functype *functype
  61  *          defines for every bonded force type what type of function to
  62  *     use, see also struct t_idef.
  63  *   t_iparams *forceparams
  64  *          defines the parameters for every bond type, see also struct
  65  *     t_idef.
  66  *   real epot[NR_F]
  67  *     total potential energy split up over the function types.
  68  *   return value:
  69  *          the total potential energy (sum over epot).
  70  */
  71
  72 extern real bond_angle(matrix box,
  73                        rvec xi,rvec xj,rvec xk,                 /* in  */
  74                        rvec r_ij,rvec r_kj,real *costh);        /* out */
  75 /* Calculate bond-angle. No PBC is taken into account (use mol-shift) */
  76
  77 extern real dih_angle(matrix box,
  78                       rvec xi,rvec xj,rvec xk,rvec xl,   /* in */
  79                       rvec r_ij,rvec r_kj,rvec r_kl,rvec m,rvec n, /* out */
  80                       real *cos_phi,real *sign);
  81 /* Calculate dihedral-angle. No PBC is taken into account (use mol-shift) */
  82
  83 extern void do_dih_fup(int i,int j,int k,int l,real ddphi,
  84                        rvec r_ij,rvec r_kj,rvec r_kl,
  85                        rvec m,rvec n,rvec f[],t_forcerec *fr,t_graph *g,
  86                        rvec x[]);
  87 /* Do an update of the forces for dihedral potentials */
  88
  89 /*************************************************************************
  90  *
  91  *  Bonded force functions
  92  *
  93  *************************************************************************/
  94   extern t_ifunc bonds,g96bonds,morsebonds;
  95   extern t_ifunc angles,g96angles;
  96   extern t_ifunc pdihs,idihs,rbdihs;
  97   extern t_ifunc water_pol,posres,angres,angresz,do_14,unimplemented;
  98
  99 #ifdef CPLUSPLUS
 100 }
 101 #endif
 102
 103 #endif  /* _bondf_h */