include/force.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 _force_h
  31 #define _force_h
  32
  33 static char *SRCID_force_h = "$Id$";
  34
  35 #ifdef HAVE_IDENT
  36 #ident  "@(#) force.h 1.53 5/15/97"
  37 #endif /* HAVE_IDENT */
  38 #include "typedefs.h"
  39 #include "pbc.h"
  40 #include "nsb.h"
  41 #include "network.h"
  42 #include "tgroup.h"
  43
  44 extern void calc_vir(FILE *log,int nxf,rvec x[],rvec f[],tensor vir,
  45                      t_commrec *cr);
  46 /* Calculate virial for nxf atoms, and add it to vir */
  47
  48 extern void f_calc_vir(FILE *log,int i0,int i1,rvec x[],rvec f[],tensor vir,
  49                        t_commrec *cr,t_graph *g,rvec shift_vec[]);
  50 /* Calculate virial taking periodicity into account */
  51
  52 extern t_forcerec *mk_forcerec(void);
  53
  54 extern void make_tables(t_forcerec *fr,bool bVerbose);
  55 /* Make tables for inner loops. When bVerbose the tables are printed
  56  * to .xvg files
  57  */
  58
  59 extern void pr_forcerec(FILE *log,t_forcerec *fr,t_commrec *cr);
  60
  61 extern void init_forcerec(FILE       *log,
  62                           t_forcerec *fr,
  63                           t_inputrec *ir,
  64                           t_block    *mols,
  65                           t_commrec  *cr,
  66                           t_block    *cgs,
  67                           t_idef     *idef,
  68                           t_mdatoms  *mdatoms,
  69                           t_nsborder *nsb,
  70                           matrix     box,
  71                           bool       bMolEpot);
  72 /* The Force rec struct must be created with mk_forcerec
  73  * The booleans have the following meaning:
  74  * bSetQ:    Copy the charges [ only necessary when they change ]
  75  * bMolEpot: Use the free energy stuff per molecule
  76  */
  77
  78 extern void update_forcerec(FILE *log,t_forcerec *fr,matrix box);
  79 /* Updates parameters in the forcerec that are time dependent */
  80
  81 extern void set_avcsix(FILE *log,t_forcerec *fr,t_mdatoms *mdatoms);
  82 /* Compute the average C6 param for LJ corrections */
  83
  84 extern void ns(FILE *log,
  85                t_forcerec *fr,
  86                rvec       x[],
  87                rvec       f[],
  88                matrix     box,
  89                t_groups   *grps,
  90                t_grpopts  *opts,
  91                t_topology *top,
  92                t_mdatoms  *md,
  93                t_commrec  *cr,
  94                t_nrnb     *nrnb,
  95                t_nsborder *nsb,
  96                int        step,
  97                real       lambda,
  98                real       *dvdlambda);
  99 /* Call the neighborsearcher */
 100
 101 extern void force(FILE *log,
 102                   int          step,
 103                   t_forcerec   *fr,
 104                   t_inputrec   *ir,
 105                   t_idef       *idef,
 106                   t_nsborder   *nsb,
 107                   t_commrec    *cr,
 108                   t_nrnb       *nrnb,
 109                   t_groups     *grps,
 110                   t_mdatoms    *md,
 111                   int          ngener,
 112                   t_grpopts    *opts,
 113                   rvec x[],
 114                   rvec f[],
 115                   real epot[], bool bVerbose,
 116                   matrix       box,
 117                   real         lambda,
 118                   t_graph      *graph,
 119                   t_block      *excl,
 120                   bool         bNBonly,
 121                   matrix       lr_vir);
 122 /* Call all the force routines */
 123
 124 /* Routine from fnbf.m4 */
 125 extern void do_fnbf(FILE *log,t_forcerec *fr,
 126                     rvec x[],rvec f[],t_mdatoms *md,
 127                     real egnb[],real egcoul[],rvec box_size,
 128                     t_nrnb *nrnb,real lambda,real *dvdlambda,
 129                     bool bLR,int eNL);
 130
 131 #endif  /* _force_h */