2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2012, The GROMACS development team,
6 * check out http://www.gromacs.org for more information.
7 * Copyright (c) 2012, by the GROMACS development team, led by
8 * David van der Spoel, Berk Hess, Erik Lindahl, and including many
9 * others, as listed in the AUTHORS file in the top-level source
10 * directory and at http://www.gromacs.org.
12 * GROMACS is free software; you can redistribute it and/or
13 * modify it under the terms of the GNU Lesser General Public License
14 * as published by the Free Software Foundation; either version 2.1
15 * of the License, or (at your option) any later version.
17 * GROMACS is distributed in the hope that it will be useful,
18 * but WITHOUT ANY WARRANTY; without even the implied warranty of
19 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
20 * Lesser General Public License for more details.
22 * You should have received a copy of the GNU Lesser General Public
23 * License along with GROMACS; if not, see
24 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
25 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
27 * If you want to redistribute modifications to GROMACS, please
28 * consider that scientific software is very special. Version
29 * control is crucial - bugs must be traceable. We will be happy to
30 * consider code for inclusion in the official distribution, but
31 * derived work must not be called official GROMACS. Details are found
32 * in the README & COPYING files - if they are missing, get the
33 * official version at http://www.gromacs.org.
35 * To help us fund GROMACS development, we humbly ask that you cite
36 * the research papers on the package. Check out http://www.gromacs.org.
48 /*#define GMX_FFT_FFTW3*/
52 #include <types/commrec.h>
53 #include "gmxcomplex.h"
60 /*currently only special optimization for FFTE*/
66 #define FFTW(x) fftwf_##x
68 #define FFTW(x) fftw_##x
73 double fft,local,mpi1,mpi2;
75 typedef struct fft5d_time_t *fft5d_time;
77 #include "gmx_wallcycle.h"
78 typedef gmx_wallcycle_t fft5d_time;
81 typedef enum fft5d_flags_t {
93 t_complex *lout,*lout2,*lout3;
94 gmx_fft_t* p1d[3]; /*1D plans*/
96 FFTW(plan) p2d; /*2D plan: used for 1D decomposition if FFT supports transposed output*/
97 FFTW(plan) p3d; /*3D plan: used for 0D decomposition if FFT supports transposed output*/
102 int N[3],M[3],K[3]; /*local length in transposed coordinate system (if not divisisable max)*/
103 int pN[3],pM[3], pK[3]; /*local length - not max but length for this processor*/
104 int oM[3],oK[3]; /*offset for current processor*/
105 int *iNin[3],*oNin[3],*iNout[3],*oNout[3]; /*size for each processor (if divisisable=max) for out(=split)
106 and in (=join) and offsets in transposed coordinate system*/
107 int C[3],rC[3]; /*global length (of the one global axes) */
108 /* C!=rC for real<->complex. then C=rC/2 but with potential padding*/
109 int P[2]; /*size of processor grid*/
112 /* int realcomplex;*/
114 /*int N0,N1,M0,M1,K0,K1;*/
121 typedef struct fft5d_plan_t *fft5d_plan;
123 void fft5d_execute(fft5d_plan plan,int thread,fft5d_time times);
124 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);
125 void fft5d_local_size(fft5d_plan plan,int* N1,int* M0,int* K0,int* K1,int** coor);
126 void fft5d_destroy(fft5d_plan plan);
127 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);
128 void fft5d_compare_data(const t_complex* lin, const t_complex* in, fft5d_plan plan, int bothLocal, int normarlize);