include/fftgrid.h

   1 /*
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  10  *                        VERSION 3.2.0
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  36
  37 #ifndef _fftgrid_h
  38 #define _fftgrid_h
  39
  40 #ifdef HAVE_CONFIG_H
  41 #include <config.h>
  42 #endif
  43
  44 #include <stdio.h>
  45 #include "typedefs.h"
  46 #include "fftw_wrapper.h"
  47 #include "gmxcomplex.h"
  48 #include "network.h"
  49
  50 /* Use FFTW */
  51
  52 #ifndef WITHOUT_FFTW
  53 typedef t_complex t_fft_c;
  54 typedef real      t_fft_r;
  55 #else /* NO FFTW PRESENT! */
  56 typedef struct {
  57   real re, im;
  58 } t_fft_c;
  59 typedef real t_fft_r;
  60 typedef enum {
  61   FFTW_FORWARD = -1, FFTW_BACKWARD = 1
  62 } fftw_direction;
  63 #endif
  64
  65 #define INDEX(i,j,k)             ((i)*la12+(j)*la2+(k))
  66
  67 typedef struct {
  68   int local_nx,local_x_start,local_ny_after_transpose;
  69   int local_y_start_after_transpose,total_local_size;
  70 } t_parfft;
  71
  72 typedef struct {
  73     t_fft_r *ptr;
  74     t_fft_r *localptr;
  75     t_fft_r *workspace;
  76     int      nx,ny,nz,la2r,la2c,la12r,la12c;
  77   int      nptr,nxyz;
  78 #ifndef WITHOUT_FFTW
  79     rfftwnd_plan     plan_fw;
  80     rfftwnd_plan     plan_bw;
  81 #ifdef USE_MPI
  82     rfftwnd_mpi_plan plan_mpi_fw;
  83     rfftwnd_mpi_plan plan_mpi_bw;
  84     t_parfft         pfft;
  85 #endif
  86 #endif
  87 } t_fftgrid;
  88
  89 extern t_fftgrid *mk_fftgrid(FILE *fp,bool bParallel,int nx,int ny,
  90                              int nz,bool bOptFFT);
  91 /* Create an FFT grid (1 Dimensional), to be indexed by the INDEX macro
  92  * Setup FFTW plans and extract local sizes for the grid.
  93  * If the file pointer is given, information is printed to it.
  94  */
  95
  96 extern void done_fftgrid(t_fftgrid *grid);
  97 /* And throw it away again */
  98
  99 extern void gmxfft3D(t_fftgrid *grid,int dir,t_commrec *cr);
 100 /* Do the FFT, direction may be either
 101  * FFTW_FORWARD (sign -1) for real -> complex transform
 102  * FFTW_BACKWARD (sign 1) for complex -> real transform
 103  */
 104
 105 extern void clear_fftgrid(t_fftgrid *grid);
 106 /* Set it to zero */
 107
 108 extern void unpack_fftgrid(t_fftgrid *grid,int *nx,int *ny,int *nz,
 109                            int *nx2,int *ny2,int *nz2,
 110                            int *la2, int *la12,bool bReal, t_fft_r **ptr);
 111
 112 /* Get the values for the constants into local copies */
 113
 114
 115
 116
 117 /************************************************************************
 118  *
 119  * For backward compatibility (for testing the ewald code vs. PPPM etc)
 120  * some old grid routines are retained here.
 121  *
 122  ************************************************************************/
 123
 124 extern real ***mk_rgrid(int nx,int ny,int nz);
 125
 126 extern void free_rgrid(real ***grid,int nx,int ny);
 127
 128 extern real print_rgrid(FILE *fp,char *title,int nx,int ny,int nz,
 129                         real ***grid);
 130
 131 extern void print_rgrid_pdb(char *fn,int nx,int ny,int nz,real ***grid);
 132
 133 extern t_complex ***mk_cgrid(int nx,int ny,int nz);
 134
 135 extern void free_cgrid(t_complex ***grid,int nx,int ny);
 136
 137 extern t_complex print_cgrid(FILE *fp,char *title,int nx,int ny,int nz,
 138                            t_complex ***grid);
 139
 140 extern void clear_cgrid(int nx,int ny,int nz,t_complex ***grid);
 141
 142 extern void clear_rgrid(int nx,int ny,int nz,real ***grid);
 143
 144 #endif
 145
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 150