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/*
* $Id: force.h,v 1.38 2005/08/29 19:40:22 lindahl Exp $
*
* This source code is part of
*
* G R O M A C S
*
* GROningen MAchine for Chemical Simulations
*
* VERSION 3.2.0
* Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team,
* check out http://www.gromacs.org for more information.
* This program is free software; you can redistribute it and/or
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation; either version 2
* of the License, or (at your option) any later version.
*
* If you want to redistribute modifications, please consider that
* scientific software is very special. Version control is crucial -
* bugs must be traceable. We will be happy to consider code for
* inclusion in the official distribution, but derived work must not
* be called official GROMACS. Details are found in the README & COPYING
* files - if they are missing, get the official version at www.gromacs.org.
*
* To help us fund GROMACS development, we humbly ask that you cite
* the papers on the package - you can find them in the top README file.
*
* For more info, check our website at http://www.gromacs.org
*
* And Hey:
* Gromacs Runs On Most of All Computer Systems
*/
#ifndef _force_h
#define _force_h
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include "typedefs.h"
#include "pbc.h"
#include "nsb.h"
#include "network.h"
#include "tgroup.h"
static char *sepdvdlformat=" %-30s V %12.5e dVdl %12.5e\n";
extern void calc_vir(FILE *fplog,int nxf,rvec x[],rvec f[],tensor vir);
/* Calculate virial for nxf atoms, and add it to vir */
extern void f_calc_vir(FILE *fplog,int i0,int i1,rvec x[],rvec f[],tensor vir,
t_graph *g,rvec shift_vec[]);
/* Calculate virial taking periodicity into account */
extern real RF_excl_correction(FILE *fplog,const t_nsborder *nsb,
const t_forcerec *fr,t_graph *g,
const t_mdatoms *mdatoms,const t_block *excl,
rvec x[],rvec f[],rvec *fshift,const t_pbc *pbc,
real lambda,real *dvdlambda);
/* Calculate the reaction-field energy correction for this node:
* epsfac q_i q_j (k_rf r_ij^2 - c_rf)
* and force correction for all excluded pairs, including self pairs.
*/
extern void calc_rffac(FILE *fplog,int eel,real eps_r,real eps_rf,
real Rc,real Temp,
real zsq,matrix box,
real *kappa,real *krf,real *crf);
/* Determine the reaction-field constants */
extern t_forcerec *mk_forcerec(void);
extern t_forcetable make_tables(FILE *fp,const t_forcerec *fr,
bool bVerbose,const char *fn,
real rtab,bool b14only);
/* Return tables for inner loops. When bVerbose the tables are printed
* to .xvg files
*/
extern void pr_forcerec(FILE *fplog,t_forcerec *fr,t_commrec *cr);
extern void init_forcerec(FILE *fplog,
t_forcerec *fr,
const t_inputrec *ir,
const t_topology *top,
const t_commrec *cr,
const t_mdatoms *mdatoms,
const t_nsborder *nsb,
matrix box,
bool bMolEpot,
const char *tabfn,
const char *tabpfn,
bool bNoSolvOpt);
/* The Force rec struct must be created with mk_forcerec
* The booleans have the following meaning:
* bSetQ: Copy the charges [ only necessary when they change ]
* bMolEpot: Use the free energy stuff per molecule
*/
extern void update_forcerec(FILE *fplog,t_forcerec *fr,matrix box);
/* Updates parameters in the forcerec that are time dependent */
/* Compute the average C6 and C12 params for LJ corrections */
extern void set_avcsixtwelve(FILE *fplog,t_forcerec *fr,
const t_mdatoms *mdatoms,const t_block *excl);
extern void ns(FILE *fplog,
t_forcerec *fr,
rvec x[],
rvec f[],
matrix box,
t_groups *grps,
t_grpopts *opts,
t_topology *top,
t_mdatoms *md,
t_commrec *cr,
t_nrnb *nrnb,
t_nsborder *nsb,
int step,
real lambda,
real *dvdlambda,
bool bFillGrid,
bool bDoForces);
/* Call the neighborsearcher */
extern void force(FILE *fplog,
int step,
t_forcerec *fr,
t_inputrec *ir,
t_idef *idef,
t_nsborder *nsb,
t_commrec *cr,
t_commrec *mcr,
t_nrnb *nrnb,
t_groups *grps,
t_mdatoms *md,
int ngener,
t_grpopts *opts,
rvec x[],
rvec f[],
real epot[],
t_fcdata *fcd,
bool bVerbose,
matrix box,
real lambda,
t_graph *graph,
t_block *excl,
bool bNBonly,
bool bDoForces,
rvec mu_tot[2],
bool bGatherOnly,
t_edsamyn *edyn);
/* Call all the force routines */
#endif /* _force_h */
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