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/*
* $Id$
*
* 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 _fftgrid_h
#define _fftgrid_h
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include <stdio.h>
#include "typedefs.h"
#include "gmxcomplex.h"
#include "network.h"
#include "gmx_fft.h"
#ifdef GMX_MPI
#include "gmx_parallel_3dfft.h"
#endif
/* Use FFTW */
#define INDEX(i,j,k) ((i)*la12+(j)*la2+(k))
typedef struct {
int local_nx,local_x_start,local_ny_after_transpose;
int local_y_start_after_transpose;
} t_parfft;
typedef struct {
real * ptr;
bool bParallel;
real * workspace;
int nx,ny,nz,la2r,la2c,la12r,la12c;
int nptr,nxyz;
gmx_fft_t fft_setup;
#ifdef GMX_MPI
gmx_parallel_3dfft_t mpi_fft_setup;
t_parfft pfft;
#endif
} t_fftgrid;
extern t_fftgrid *mk_fftgrid(int nx,
int ny,
int nz,
int *node2slab,
int *slab2grid_x,
t_commrec * cr,
bool bReproducible);
/* Create an FFT grid (1 Dimensional), to be indexed by the INDEX macro
* Setup FFT plans and extract local sizes for the grid.
* If the file pointer is given, information is printed to it.
* If cr is non-NULL and cr->nnodes>1, a parallel grid and FFT will be created.
* The node2slab array translates to node ids to slab indices,
* when NULL the slab ids are assumed to be identical to the node ids.
* The slab2grid_x array determines which grid x-indices beling to which slab
* (array size nnodes+1), when NULL this is determined automatically.
* Set bReproducible to avoid FFTW timing and other optimizations that
* could affect reproducibility of simulations.
*/
extern void pr_fftgrid(FILE *fp,char *title,t_fftgrid *grid);
/* Dump a grid to a file */
extern void done_fftgrid(t_fftgrid *grid);
/* And throw it away again */
extern void gmxfft3D(t_fftgrid *grid,int dir,t_commrec *cr);
/* Do the FFT, direction may be either
* FFTW_FORWARD (sign -1) for real -> complex transform
* FFTW_BACKWARD (sign 1) for complex -> real transform
*/
extern void clear_fftgrid(t_fftgrid *grid);
/* Set it to zero */
extern void unpack_fftgrid(t_fftgrid *grid,int *nx,int *ny,int *nz,
int *nx2,int *ny2,int *nz2,
int *la2, int *la12,bool bReal, real **ptr);
/* Get the values for the constants into local copies */
/************************************************************************
*
* For backward compatibility (for testing the ewald code vs. PPPM etc)
* some old grid routines are retained here.
*
************************************************************************/
extern real ***mk_rgrid(int nx,int ny,int nz);
extern void free_rgrid(real ***grid,int nx,int ny);
extern real print_rgrid(FILE *fp,char *title,int nx,int ny,int nz,
real ***grid);
extern void print_rgrid_pdb(char *fn,int nx,int ny,int nz,real ***grid);
extern t_complex ***mk_cgrid(int nx,int ny,int nz);
extern void free_cgrid(t_complex ***grid,int nx,int ny);
extern t_complex print_cgrid(FILE *fp,char *title,int nx,int ny,int nz,
t_complex ***grid);
extern void clear_cgrid(int nx,int ny,int nz,t_complex ***grid);
extern void clear_rgrid(int nx,int ny,int nz,real ***grid);
#endif
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