include/fftgrid.h

   1 /*
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   9  *                        VERSION 3.2.0
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  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
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  35
  36 #ifndef _fftgrid_h
  37 #define _fftgrid_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #include <stdio.h>
  44 #include "typedefs.h"
  45 #include "gmxcomplex.h"
  46 #include "network.h"
  47 #include "gmx_fft.h"
  48
  49 #ifdef GMX_MPI
  50 #include "gmx_parallel_3dfft.h"
  51 #endif
  52
  53 #ifdef __cplusplus
  54 extern "C" {
  55 #endif
  56
  57 /* Use FFTW */
  58
  59 #define INDEX(i,j,k)             ((i)*la12+(j)*la2+(k))
  60
  61 typedef struct {
  62   int local_nx,local_x_start,local_ny_after_transpose;
  63   int local_y_start_after_transpose;
  64 } t_parfft;
  65
  66 typedef struct {
  67     real *                 ptr;
  68     bool                   bParallel;
  69     real *                 workspace;
  70     int                    nx,ny,nz,la2r,la2c,la12r,la12c;
  71     int                    nptr,nxyz;
  72     gmx_fft_t              fft_setup;
  73 #ifdef GMX_MPI
  74     gmx_parallel_3dfft_t   mpi_fft_setup;
  75     t_parfft               pfft;
  76 #endif
  77 } t_fftgrid;
  78
  79 extern t_fftgrid *mk_fftgrid(int          nx,
  80                              int          ny,
  81                              int          nz,
  82                              int          *node2slab,
  83                              int          *slab2grid_x,
  84                              t_commrec *  cr,
  85                              bool         bReproducible);
  86
  87 /* Create an FFT grid (1 Dimensional), to be indexed by the INDEX macro
  88  * Setup FFT plans and extract local sizes for the grid.
  89  * If the file pointer is given, information is printed to it.
  90  * If cr is non-NULL and cr->nnodes>1, a parallel grid and FFT will be created.
  91  * The node2slab array translates to node ids to slab indices,
  92  * when NULL the slab ids are assumed to be identical to the node ids.
  93  * The slab2grid_x array determines which grid x-indices beling to which slab
  94  * (array size nnodes+1), when NULL this is determined automatically.
  95  * Set bReproducible to avoid FFTW timing and other optimizations that
  96  * could affect reproducibility of simulations.
  97  */
  98
  99 extern void pr_fftgrid(FILE *fp,char *title,t_fftgrid *grid);
 100 /* Dump a grid to a file */
 101
 102 extern void done_fftgrid(t_fftgrid *grid);
 103 /* And throw it away again */
 104
 105 extern void gmxfft3D(t_fftgrid *grid,enum gmx_fft_direction dir,t_commrec *cr);
 106 /* Do the FFT, direction may be either
 107  * FFTW_FORWARD (sign -1) for real -> complex transform
 108  * FFTW_BACKWARD (sign 1) for complex -> real transform
 109  */
 110
 111 extern void clear_fftgrid(t_fftgrid *grid);
 112 /* Set it to zero */
 113
 114 extern void unpack_fftgrid(t_fftgrid *grid,int *nx,int *ny,int *nz,
 115                            int *nx2,int *ny2,int *nz2,
 116                            int *la2, int *la12,bool bReal, real **ptr);
 117
 118 /* Get the values for the constants into local copies */
 119
 120
 121
 122
 123 /************************************************************************
 124  *
 125  * For backward compatibility (for testing the ewald code vs. PPPM etc)
 126  * some old grid routines are retained here.
 127  *
 128  ************************************************************************/
 129
 130 extern real ***mk_rgrid(int nx,int ny,int nz);
 131
 132 extern void free_rgrid(real ***grid,int nx,int ny);
 133
 134 extern real print_rgrid(FILE *fp,char *title,int nx,int ny,int nz,
 135                         real ***grid);
 136
 137 extern void print_rgrid_pdb(char *fn,int nx,int ny,int nz,real ***grid);
 138
 139 extern t_complex ***mk_cgrid(int nx,int ny,int nz);
 140
 141 extern void free_cgrid(t_complex ***grid,int nx,int ny);
 142
 143 extern t_complex print_cgrid(FILE *fp,char *title,int nx,int ny,int nz,
 144                            t_complex ***grid);
 145
 146 extern void clear_cgrid(int nx,int ny,int nz,t_complex ***grid);
 147
 148 extern void clear_rgrid(int nx,int ny,int nz,real ***grid);
 149
 150 #ifdef __cplusplus
 151 }
 152 #endif
 153
 154 #endif
 155
 156
 157
 158
 159
 160