include/fftgrid.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 _fftgrid_h
  31 #define _fftgrid_h
  32
  33 static char *SRCID_fftgrid_h = "$Id$";
  34
  35 #include <stdio.h>
  36 #include "typedefs.h"
  37 #include "fftw.h"
  38 #include "rfftw.h"
  39 #ifdef USE_MPI
  40 #include "mpi.h"
  41 #include "rfftw_mpi.h"
  42 #endif
  43 #include "complex.h"
  44 #include "network.h"
  45
  46 /* Use FFTW */
  47
  48 typedef t_complex t_fft_c;
  49 typedef real      t_fft_r;
  50
  51 #define INDEX(i,j,k)             ((i)*la12+(j)*la2+(k))
  52
  53
  54 typedef struct {
  55   int local_nx,local_x_start,local_ny_after_transpose;
  56   int local_y_start_after_transpose,total_local_size;
  57 } t_parfft;
  58
  59 typedef struct {
  60     t_fft_r *ptr;
  61     t_fft_r *localptr;
  62     t_fft_r *workspace;
  63     int      nx,ny,nz,la2r,la2c,la12r,la12c;
  64   int      nptr,nxyz;
  65     rfftwnd_plan     plan_fw;
  66     rfftwnd_plan     plan_bw;
  67 #ifdef USE_MPI
  68     rfftwnd_mpi_plan plan_mpi_fw;
  69     rfftwnd_mpi_plan plan_mpi_bw;
  70     t_parfft         pfft;
  71 #endif
  72 } t_fftgrid;
  73
  74 extern t_fftgrid *mk_fftgrid(FILE *fp,bool bParallel,int nx,int ny,
  75                              int nz,bool bOptFFT);
  76 /* Create an FFT grid (1 Dimensional), to be indexed by the INDEX macro
  77  * Setup FFTW plans and extract local sizes for the grid.
  78  * If the file pointer is given, information is printed to it.
  79  */
  80
  81 extern void done_fftgrid(t_fftgrid *grid);
  82 /* And throw it away again */
  83
  84 extern void gmxfft3D(t_fftgrid *grid,int dir,t_commrec *cr);
  85 /* Do the FFT, direction may be either
  86  * FFTW_FORWARD (sign -1) for real -> complex transform
  87  * FFTW_BACKWARD (sign 1) for complex -> real transform
  88  */
  89
  90 extern void clear_fftgrid(t_fftgrid *grid);
  91 /* Set it to zero */
  92
  93 extern void unpack_fftgrid(t_fftgrid *grid,int *nx,int *ny,int *nz,
  94                            int *la2, int *la12,bool bReal, t_fft_r **ptr);
  95
  96 /* Get the values for the constants into local copies */
  97
  98
  99
 100
 101 /************************************************************************
 102  *
 103  * For backward compatibility (for testing the ewald code vs. PPPM etc)
 104  * some old grid routines are retained here.
 105  *
 106  ************************************************************************/
 107
 108 extern real ***mk_rgrid(int nx,int ny,int nz);
 109
 110 extern void free_rgrid(real ***grid,int nx,int ny);
 111
 112 extern real print_rgrid(FILE *fp,char *title,int nx,int ny,int nz,
 113                         real ***grid);
 114
 115 extern void print_rgrid_pdb(char *fn,int nx,int ny,int nz,real ***grid);
 116
 117 extern t_complex ***mk_cgrid(int nx,int ny,int nz);
 118
 119 extern void free_cgrid(t_complex ***grid,int nx,int ny);
 120
 121 extern t_complex print_cgrid(FILE *fp,char *title,int nx,int ny,int nz,
 122                            t_complex ***grid);
 123
 124 extern void clear_cgrid(int nx,int ny,int nz,t_complex ***grid);
 125
 126 extern void clear_rgrid(int nx,int ny,int nz,real ***grid);
 127
 128 #endif