src/mdlib/fft5d.h

   1 #ifndef FFT5D_H_
   2 #define FFT5D_H_
   3
   4 #ifdef HAVE_CONFIG_H
   5 #include <config.h>
   6 #endif
   7
   8 #ifdef NOGMX
   9 /*#define GMX_MPI*/
  10 /*#define GMX_FFT_FFTW3*/
  11 FILE* debug;
  12 #endif
  13
  14 #include <types/commrec.h>
  15 #include "gmxcomplex.h"
  16 #include "gmx_fft.h"
  17
  18 #ifndef GMX_LIB_MPI
  19 double MPI_Wtime();
  20 #endif
  21
  22 /*currently only special optimization for FFTE*/
  23 #ifdef GMX_FFT_FFTW3
  24 #include <fftw3.h>
  25 #endif
  26
  27 #ifndef GMX_DOUBLE
  28 #define FFTW(x) fftwf_##x
  29 #else
  30 #define FFTW(x) fftw_##x
  31 #endif
  32
  33 struct fft5d_time_t {
  34         double fft,local,mpi1,mpi2;
  35 };
  36 typedef struct fft5d_time_t *fft5d_time;
  37
  38 typedef enum fft5d_flags_t {
  39         FFT5D_ORDER_YZ=1,
  40         FFT5D_BACKWARD=2,
  41         FFT5D_REALCOMPLEX=4,
  42         FFT5D_DEBUG=8,
  43         FFT5D_NOMEASURE=16,
  44         FFT5D_INPLACE=32,
  45         FFT5D_NOMALLOC=64
  46 } fft5d_flags;
  47
  48 struct fft5d_plan_t {
  49         t_complex *lin;
  50         t_complex *lout;
  51         gmx_fft_t p1d[3];   /*1D plans*/
  52 #ifdef GMX_FFT_FFTW3
  53         FFTW(plan) p2d;  /*2D plan: used for 1D decomposition if FFT supports transposed output*/
  54         FFTW(plan) p3d;  /*3D plan: used for 0D decomposition if FFT supports transposed output*/
  55         FFTW(plan) mpip[2];
  56 #endif
  57         MPI_Comm cart[2];
  58
  59     int N[3],M[3],K[3]; /*local length in transposed coordinate system (if not divisisable max)*/
  60     int pN[3],pM[3], pK[3]; /*local length - not max but length for this processor*/
  61     int oM[3],oK[3]; /*offset for current processor*/
  62     int *iNin[3],*oNin[3],*iNout[3],*oNout[3]; /*size for each processor (if divisisable=max) for out(=split)
  63                                                  and in (=join) and offsets in transposed coordinate system*/
  64     int C[3],rC[3]; /*global length (of the one global axes) */
  65     /* C!=rC for real<->complex. then C=rC/2 but with potential padding*/
  66     int P[2]; /*size of processor grid*/
  67 /*      int fftorder;*/
  68 /*      int direction;*/
  69 /*      int realcomplex;*/
  70         int flags;
  71     /*int N0,N1,M0,M1,K0,K1;*/
  72         int NG,MG,KG;
  73     /*int P[2];*/
  74         int coor[2];
  75 };
  76
  77 typedef struct fft5d_plan_t *fft5d_plan;
  78
  79 void fft5d_execute(fft5d_plan plan,fft5d_time times);
  80 fft5d_plan fft5d_plan_3d(int N, int M, int K, MPI_Comm comm[2], int flags, t_complex** lin, t_complex** lin2);
  81 void fft5d_local_size(fft5d_plan plan,int* N1,int* M0,int* K0,int* K1,int** coor);
  82 void fft5d_destroy(fft5d_plan plan);
  83 fft5d_plan fft5d_plan_3d_cart(int N, int M, int K, MPI_Comm comm, int P0, int flags, t_complex** lin, t_complex** lin2);
  84 void fft5d_compare_data(const t_complex* lin, const t_complex* in, fft5d_plan plan, int bothLocal, int normarlize);
  85 #endif /*FFTLIB_H_*/