src/gromacs/fft/fft5d.h

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  35
  36 #ifndef FFT5D_H_
  37 #define FFT5D_H_
  38
  39 #include "config.h"
  40
  41 #ifdef NOGMX
  42 /*#define GMX_MPI*/
  43 /*#define GMX_FFT_FFTW3*/
  44 FILE* debug;
  45 #endif
  46
  47 #include "gromacs/fft/fft.h"
  48 #include "gromacs/math/gmxcomplex.h"
  49 #include "gromacs/utility/gmxmpi.h"
  50
  51 #if !GMX_MPI
  52 double MPI_Wtime();
  53 #endif
  54
  55 /*currently only special optimization for FFTE*/
  56 #if GMX_FFT_FFTW3
  57 #include <fftw3.h>
  58 #endif
  59
  60 #if !GMX_DOUBLE
  61 #define FFTW(x) fftwf_ ## x
  62 #else
  63 #define FFTW(x) fftw_ ## x
  64 #endif
  65
  66 #ifdef NOGMX
  67 #ifdef __cplusplus
  68 extern "C" {
  69 #endif
  70 struct fft5d_time_t {
  71     double fft, local, mpi1, mpi2;
  72 };
  73 typedef struct fft5d_time_t *fft5d_time;
  74 #else
  75 #include "gromacs/timing/wallcycle.h"
  76 #ifdef __cplusplus
  77 extern "C" {
  78 #endif
  79 typedef gmx_wallcycle_t fft5d_time;
  80 #endif
  81
  82 typedef enum fft5d_flags_t {
  83     FFT5D_ORDER_YZ    = 1,
  84     FFT5D_BACKWARD    = 2,
  85     FFT5D_REALCOMPLEX = 4,
  86     FFT5D_DEBUG       = 8,
  87     FFT5D_NOMEASURE   = 16,
  88     FFT5D_INPLACE     = 32,
  89     FFT5D_NOMALLOC    = 64
  90 } fft5d_flags;
  91
  92 struct fft5d_plan_t {
  93     t_complex *lin;
  94     t_complex *lout, *lout2, *lout3;
  95     gmx_fft_t* p1d[3]; /*1D plans*/
  96 #if GMX_FFT_FFTW3
  97     FFTW(plan) p2d;    /*2D plan: used for 1D decomposition if FFT supports transposed output*/
  98     FFTW(plan) p3d;    /*3D plan: used for 0D decomposition if FFT supports transposed output*/
  99     FFTW(plan) mpip[2];
 100 #endif
 101     MPI_Comm cart[2];
 102
 103     int      N[3], M[3], K[3];                        /*local length in transposed coordinate system (if not divisisable max)*/
 104     int      pN[3], pM[3], pK[3];                     /*local length - not max but length for this processor*/
 105     int      oM[3], oK[3];                            /*offset for current processor*/
 106     int     *iNin[3], *oNin[3], *iNout[3], *oNout[3]; /*size for each processor (if divisisable=max) for out(=split)
 107                                                          and in (=join) and offsets in transposed coordinate system*/
 108     int      C[3], rC[3];                             /*global length (of the one global axes) */
 109     /* C!=rC for real<->complex. then C=rC/2 but with potential padding*/
 110     int      P[2];                                    /*size of processor grid*/
 111 /*  int fftorder;*/
 112 /*  int direction;*/
 113 /*  int realcomplex;*/
 114     int flags;
 115     /*int N0,N1,M0,M1,K0,K1;*/
 116     int NG, MG, KG;
 117     /*int P[2];*/
 118     int coor[2];
 119     int nthreads;
 120 };
 121
 122 typedef struct fft5d_plan_t *fft5d_plan;
 123
 124 void fft5d_execute(fft5d_plan plan, int thread, fft5d_time times);
 125 fft5d_plan fft5d_plan_3d(int N, int M, int K, MPI_Comm comm[2], int flags, t_complex**lin, t_complex**lin2, t_complex**lout2, t_complex**lout3, int nthreads);
 126 void fft5d_local_size(fft5d_plan plan, int* N1, int* M0, int* K0, int* K1, int** coor);
 127 void fft5d_destroy(fft5d_plan plan);
 128 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, t_complex** lout2, t_complex** lout3, int nthreads);
 129 void fft5d_compare_data(const t_complex* lin, const t_complex* in, fft5d_plan plan, int bothLocal, int normarlize);
 130
 131 #ifdef __cplusplus
 132 }
 133 #endif
 134 #endif /*FFTLIB_H_*/