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/*
* $Id: pppm.h,v 1.21 2005/06/16 12:07:08 hess 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 _pppm_h
#define _pppm_h
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include <stdio.h>
#include "typedefs.h"
#include "gmxcomplex.h"
#include "fftgrid.h"
extern void init_pppm(FILE *log,t_commrec *cr,t_nsborder *nsb,
bool bVerbose,bool bOld,
matrix box,char *ghatfn,t_inputrec *ir);
/* Setup stuff for PPPM.
* Either reads a ghat function from file (when the file exists)
* or generate a ghat function from scratch.
*/
extern real do_pppm(FILE *log, bool bVerbose,
rvec x[], rvec f[],
real charge[], rvec box,
real phi[], t_commrec *cr,
t_nsborder *nsb, t_nrnb *nrnb,
int pme_order);
/* Do a PPPM calculation for the long range electrostatics. */
extern real do_opt_pppm(FILE *log, bool bVerbose,
t_inputrec *ir, int natoms,
rvec x[], rvec f[],
real charge[], rvec box,
real phi[], t_commrec *cr,
t_nrnb *nrnb, rvec beta,
t_fftgrid *grid, bool bOld);
/* Do a PPPM setup (generate grid etc.) and a calculation as well
* the grid should be initiated beforehand.
*/
extern void calc_invh(rvec box,int nx,int ny,int nz,rvec invh);
extern void spread_q(FILE *log,bool bVerbose,
int start,int nr,
rvec x[],real charge[],rvec box,
t_fftgrid *grid,t_nrnb *nrnb);
#endif
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