/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
- *
+ *
* This source code is part of
- *
+ *
* G R O M A C S
- *
+ *
* GROningen MAchine for Chemical Simulations
- *
+ *
* Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2012, The GROMACS development team,
* check out http://www.gromacs.org for more information.
-
+
* This program is free software; you can redistribute it and/or
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation; either version 2
* of the License, or (at your option) any later version.
- *
+ *
* If you want to redistribute modifications, please consider that
* scientific software is very special. Version control is crucial -
* bugs must be traceable. We will be happy to consider code for
* inclusion in the official distribution, but derived work must not
* be called official GROMACS. Details are found in the README & COPYING
* files - if they are missing, get the official version at www.gromacs.org.
- *
+ *
* To help us fund GROMACS development, we humbly ask that you cite
* the papers on the package - you can find them in the top README file.
- *
+ *
* For more info, check our website at http://www.gromacs.org
- *
+ *
* And Hey:
* Groningen Machine for Chemical Simulation
*/
-#ifndef FFT5D_H_
+#ifndef FFT5D_H_
#define FFT5D_H_
#ifdef HAVE_CONFIG_H
#endif
#ifndef GMX_DOUBLE
-#define FFTW(x) fftwf_##x
+#define FFTW(x) fftwf_ ## x
#else
-#define FFTW(x) fftw_##x
+#define FFTW(x) fftw_ ## x
#endif
#ifdef NOGMX
struct fft5d_time_t {
- double fft,local,mpi1,mpi2;
+ double fft, local, mpi1, mpi2;
};
typedef struct fft5d_time_t *fft5d_time;
#else
#endif
typedef enum fft5d_flags_t {
- FFT5D_ORDER_YZ=1,
- FFT5D_BACKWARD=2,
- FFT5D_REALCOMPLEX=4,
- FFT5D_DEBUG=8,
- FFT5D_NOMEASURE=16,
- FFT5D_INPLACE=32,
- FFT5D_NOMALLOC=64
+ FFT5D_ORDER_YZ = 1,
+ FFT5D_BACKWARD = 2,
+ FFT5D_REALCOMPLEX = 4,
+ FFT5D_DEBUG = 8,
+ FFT5D_NOMEASURE = 16,
+ FFT5D_INPLACE = 32,
+ FFT5D_NOMALLOC = 64
} fft5d_flags;
struct fft5d_plan_t {
t_complex *lin;
- t_complex *lout,*lout2,*lout3;
- gmx_fft_t* p1d[3]; /*1D plans*/
-#ifdef GMX_FFT_FFTW3
- FFTW(plan) p2d; /*2D plan: used for 1D decomposition if FFT supports transposed output*/
- FFTW(plan) p3d; /*3D plan: used for 0D decomposition if FFT supports transposed output*/
+ t_complex *lout, *lout2, *lout3;
+ gmx_fft_t* p1d[3]; /*1D plans*/
+#ifdef GMX_FFT_FFTW3
+ FFTW(plan) p2d; /*2D plan: used for 1D decomposition if FFT supports transposed output*/
+ FFTW(plan) p3d; /*3D plan: used for 0D decomposition if FFT supports transposed output*/
FFTW(plan) mpip[2];
#endif
MPI_Comm cart[2];
- int N[3],M[3],K[3]; /*local length in transposed coordinate system (if not divisisable max)*/
- int pN[3],pM[3], pK[3]; /*local length - not max but length for this processor*/
- int oM[3],oK[3]; /*offset for current processor*/
- int *iNin[3],*oNin[3],*iNout[3],*oNout[3]; /*size for each processor (if divisisable=max) for out(=split)
- and in (=join) and offsets in transposed coordinate system*/
- int C[3],rC[3]; /*global length (of the one global axes) */
+ int N[3], M[3], K[3]; /*local length in transposed coordinate system (if not divisisable max)*/
+ int pN[3], pM[3], pK[3]; /*local length - not max but length for this processor*/
+ int oM[3], oK[3]; /*offset for current processor*/
+ int *iNin[3], *oNin[3], *iNout[3], *oNout[3]; /*size for each processor (if divisisable=max) for out(=split)
+ and in (=join) and offsets in transposed coordinate system*/
+ int C[3], rC[3]; /*global length (of the one global axes) */
/* C!=rC for real<->complex. then C=rC/2 but with potential padding*/
- int P[2]; /*size of processor grid*/
+ int P[2]; /*size of processor grid*/
/* int fftorder;*/
/* int direction;*/
/* int realcomplex;*/
int flags;
/*int N0,N1,M0,M1,K0,K1;*/
- int NG,MG,KG;
- /*int P[2];*/
+ int NG, MG, KG;
+ /*int P[2];*/
int coor[2];
int nthreads;
-};
+};
typedef struct fft5d_plan_t *fft5d_plan;
-void fft5d_execute(fft5d_plan plan,int thread,fft5d_time times);
-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);
-void fft5d_local_size(fft5d_plan plan,int* N1,int* M0,int* K0,int* K1,int** coor);
+void fft5d_execute(fft5d_plan plan, int thread, fft5d_time times);
+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);
+void fft5d_local_size(fft5d_plan plan, int* N1, int* M0, int* K0, int* K1, int** coor);
void fft5d_destroy(fft5d_plan plan);
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);
void fft5d_compare_data(const t_complex* lin, const t_complex* in, fft5d_plan plan, int bothLocal, int normarlize);
}
#endif
#endif /*FFTLIB_H_*/
-
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff