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.
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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 /* Use FFTW */
  54
  55 #define INDEX(i,j,k)             ((i)*la12+(j)*la2+(k))
  56
  57 typedef struct {
  58   int local_nx,local_x_start,local_ny_after_transpose;
  59   int local_y_start_after_transpose;
  60 } t_parfft;
  61
  62 typedef struct {
  63     real *                 ptr;
  64     bool                   bParallel;
  65     real *                 workspace;
  66     int                    nx,ny,nz,la2r,la2c,la12r,la12c;
  67     int                    nptr,nxyz;
  68     gmx_fft_t              fft_setup;
  69 #ifdef GMX_MPI
  70     gmx_parallel_3dfft_t   mpi_fft_setup;
  71     t_parfft               pfft;
  72 #endif
  73 } t_fftgrid;
  74
  75 extern t_fftgrid *mk_fftgrid(int          nx,
  76                              int          ny,
  77                              int          nz,
  78                              int          *node2slab,
  79                              int          *slab2grid_x,
  80                              t_commrec *  cr,
  81                              bool         bReproducible);
  82
  83 /* Create an FFT grid (1 Dimensional), to be indexed by the INDEX macro
  84  * Setup FFT plans and extract local sizes for the grid.
  85  * If the file pointer is given, information is printed to it.
  86  * If cr is non-NULL and cr->nnodes>1, a parallel grid and FFT will be created.
  87  * The node2slab array translates to node ids to slab indices,
  88  * when NULL the slab ids are assumed to be identical to the node ids.
  89  * The slab2grid_x array determines which grid x-indices beling to which slab
  90  * (array size nnodes+1), when NULL this is determined automatically.
  91  * Set bReproducible to avoid FFTW timing and other optimizations that
  92  * could affect reproducibility of simulations.
  93  */
  94
  95 extern void pr_fftgrid(FILE *fp,char *title,t_fftgrid *grid);
  96 /* Dump a grid to a file */
  97
  98 extern void done_fftgrid(t_fftgrid *grid);
  99 /* And throw it away again */
 100
 101 extern void gmxfft3D(t_fftgrid *grid,enum gmx_fft_direction dir,t_commrec *cr);
 102 /* Do the FFT, direction may be either
 103  * FFTW_FORWARD (sign -1) for real -> complex transform
 104  * FFTW_BACKWARD (sign 1) for complex -> real transform
 105  */
 106
 107 extern void clear_fftgrid(t_fftgrid *grid);
 108 /* Set it to zero */
 109
 110 extern void unpack_fftgrid(t_fftgrid *grid,int *nx,int *ny,int *nz,
 111                            int *nx2,int *ny2,int *nz2,
 112                            int *la2, int *la12,bool bReal, real **ptr);
 113
 114 /* Get the values for the constants into local copies */
 115
 116
 117
 118
 119 /************************************************************************
 120  *
 121  * For backward compatibility (for testing the ewald code vs. PPPM etc)
 122  * some old grid routines are retained here.
 123  *
 124  ************************************************************************/
 125
 126 extern real ***mk_rgrid(int nx,int ny,int nz);
 127
 128 extern void free_rgrid(real ***grid,int nx,int ny);
 129
 130 extern real print_rgrid(FILE *fp,char *title,int nx,int ny,int nz,
 131                         real ***grid);
 132
 133 extern void print_rgrid_pdb(char *fn,int nx,int ny,int nz,real ***grid);
 134
 135 extern t_complex ***mk_cgrid(int nx,int ny,int nz);
 136
 137 extern void free_cgrid(t_complex ***grid,int nx,int ny);
 138
 139 extern t_complex print_cgrid(FILE *fp,char *title,int nx,int ny,int nz,
 140                            t_complex ***grid);
 141
 142 extern void clear_cgrid(int nx,int ny,int nz,t_complex ***grid);
 143
 144 extern void clear_rgrid(int nx,int ny,int nz,real ***grid);
 145
 146 #endif
 147
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 152