/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
-*
-*
-* Gromacs Copyright (c) 1991-2005
-* David van der Spoel, Erik Lindahl, University of Groningen.
-*
-* 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.
-*
-* To help us fund GROMACS development, we humbly ask that you cite
-* the research papers on the package. Check out http://www.gromacs.org
-*
-* And Hey:
-* Gnomes, ROck Monsters And Chili Sauce
-*/
+ *
+ *
+ * Gromacs Copyright (c) 1991-2005
+ * David van der Spoel, Erik Lindahl, University of Groningen.
+ *
+ * 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.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org
+ *
+ * And Hey:
+ * Gnomes, ROck Monsters And Chili Sauce
+ */
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include <string.h>
#include <errno.h>
-#ifdef GMX_LIB_MPI
+#ifdef GMX_LIB_MPI
#include <mpi.h>
#endif
#ifdef GMX_THREAD_MPI
#include "fft5d.h"
-struct gmx_parallel_3dfft {
- fft5d_plan p1,p2;
+struct gmx_parallel_3dfft {
+ fft5d_plan p1, p2;
};
int
-gmx_parallel_3dfft_init (gmx_parallel_3dfft_t * pfft_setup,
- ivec ndata,
- real ** real_data,
- t_complex ** complex_data,
- MPI_Comm comm[2],
- int * slab2index_major,
- int * slab2index_minor,
+gmx_parallel_3dfft_init (gmx_parallel_3dfft_t * pfft_setup,
+ ivec ndata,
+ real ** real_data,
+ t_complex ** complex_data,
+ MPI_Comm comm[2],
+ int * slab2index_major,
+ int * slab2index_minor,
gmx_bool bReproducible,
- int nthreads)
+ int nthreads)
{
- int rN=ndata[2],M=ndata[1],K=ndata[0];
- int flags = FFT5D_REALCOMPLEX | FFT5D_ORDER_YZ; /* FFT5D_DEBUG */
- MPI_Comm rcomm[]={comm[1],comm[0]};
- int Nb,Mb,Kb; /* dimension for backtransform (in starting order) */
- t_complex *buf1, *buf2; /*intermediate buffers - used internally.*/
-
- snew(*pfft_setup,1);
- if (bReproducible) flags |= FFT5D_NOMEASURE;
-
- if (!(flags&FFT5D_ORDER_YZ)) {
- Nb=M;Mb=K;Kb=rN;
- } else {
- Nb=K;Mb=rN;Kb=M; /* currently always true because ORDER_YZ always set */
+ int rN = ndata[2], M = ndata[1], K = ndata[0];
+ int flags = FFT5D_REALCOMPLEX | FFT5D_ORDER_YZ; /* FFT5D_DEBUG */
+ MPI_Comm rcomm[] = {comm[1], comm[0]};
+ int Nb, Mb, Kb; /* dimension for backtransform (in starting order) */
+ t_complex *buf1, *buf2; /*intermediate buffers - used internally.*/
+
+ snew(*pfft_setup, 1);
+ if (bReproducible)
+ {
+ flags |= FFT5D_NOMEASURE;
+ }
+
+ if (!(flags&FFT5D_ORDER_YZ))
+ {
+ Nb = M; Mb = K; Kb = rN;
}
-
- (*pfft_setup)->p1 = fft5d_plan_3d(rN,M,K,rcomm, flags, (t_complex**)real_data, complex_data, &buf1, &buf2, nthreads);
-
- (*pfft_setup)->p2 = fft5d_plan_3d(Nb,Mb,Kb,rcomm,
+ else
+ {
+ Nb = K; Mb = rN; Kb = M; /* currently always true because ORDER_YZ always set */
+ }
+
+ (*pfft_setup)->p1 = fft5d_plan_3d(rN, M, K, rcomm, flags, (t_complex**)real_data, complex_data, &buf1, &buf2, nthreads);
+
+ (*pfft_setup)->p2 = fft5d_plan_3d(Nb, Mb, Kb, rcomm,
(flags|FFT5D_BACKWARD|FFT5D_NOMALLOC)^FFT5D_ORDER_YZ, complex_data, (t_complex**)real_data, &buf1, &buf2, nthreads);
-
- return (*pfft_setup)->p1 != 0 && (*pfft_setup)->p2 !=0;
+
+ return (*pfft_setup)->p1 != 0 && (*pfft_setup)->p2 != 0;
}
static int
-fft5d_limits(fft5d_plan p,
+fft5d_limits(fft5d_plan p,
ivec local_ndata,
ivec local_offset,
- ivec local_size)
+ ivec local_size)
{
- local_offset[2]=0;
- local_offset[1]=p->oM[0]; /*=p->coor[0]*p->MG/p->P[0]; */
- local_offset[0]=p->oK[0]; /*=p->coor[1]*p->KG/p->P[1]; */
-
- local_ndata[2]=p->rC[0];
- local_ndata[1]=p->pM[0];
- local_ndata[0]=p->pK[0];
-
- if ((!(p->flags&FFT5D_BACKWARD)) && (p->flags&FFT5D_REALCOMPLEX)) {
+ local_offset[2] = 0;
+ local_offset[1] = p->oM[0]; /*=p->coor[0]*p->MG/p->P[0]; */
+ local_offset[0] = p->oK[0]; /*=p->coor[1]*p->KG/p->P[1]; */
+
+ local_ndata[2] = p->rC[0];
+ local_ndata[1] = p->pM[0];
+ local_ndata[0] = p->pK[0];
+
+ if ((!(p->flags&FFT5D_BACKWARD)) && (p->flags&FFT5D_REALCOMPLEX))
+ {
//C is length in multiples of complex local_size in multiples of real
- local_size[2]=p->C[0]*2;
- } else {
- local_size[2]=p->C[0];
+ local_size[2] = p->C[0]*2;
}
- local_size[1]=p->pM[0];
- local_size[0]=p->pK[0];
+ else
+ {
+ local_size[2] = p->C[0];
+ }
+ local_size[1] = p->pM[0];
+ local_size[0] = p->pK[0];
return 0;
}
gmx_parallel_3dfft_real_limits(gmx_parallel_3dfft_t pfft_setup,
ivec local_ndata,
ivec local_offset,
- ivec local_size) {
- return fft5d_limits(pfft_setup->p1,local_ndata,local_offset,local_size);
+ ivec local_size)
+{
+ return fft5d_limits(pfft_setup->p1, local_ndata, local_offset, local_size);
}
static void reorder_ivec_yzx(ivec v)
ivec complex_order,
ivec local_ndata,
ivec local_offset,
- ivec local_size)
+ ivec local_size)
{
int ret;
complex_order[1] = 1;
complex_order[2] = 2;
- ret = fft5d_limits(pfft_setup->p2,local_ndata,local_offset,local_size);
+ ret = fft5d_limits(pfft_setup->p2, local_ndata, local_offset, local_size);
reorder_ivec_yzx(local_ndata);
reorder_ivec_yzx(local_offset);
void * in_data,
void * out_data,
int thread,
- gmx_wallcycle_t wcycle) {
- if ((!(pfft_setup->p1->flags&FFT5D_REALCOMPLEX)) ^ (dir==GMX_FFT_FORWARD ||dir==GMX_FFT_BACKWARD))
+ gmx_wallcycle_t wcycle)
+{
+ if ((!(pfft_setup->p1->flags&FFT5D_REALCOMPLEX)) ^ (dir == GMX_FFT_FORWARD || dir == GMX_FFT_BACKWARD))
{
- gmx_fatal(FARGS,"Invalid transform. Plan and execution don't match regarding reel/complex");
+ gmx_fatal(FARGS, "Invalid transform. Plan and execution don't match regarding reel/complex");
}
- if (dir==GMX_FFT_FORWARD || dir==GMX_FFT_REAL_TO_COMPLEX) {
- fft5d_execute(pfft_setup->p1,thread,wcycle);
- } else {
- fft5d_execute(pfft_setup->p2,thread,wcycle);
+ if (dir == GMX_FFT_FORWARD || dir == GMX_FFT_REAL_TO_COMPLEX)
+ {
+ fft5d_execute(pfft_setup->p1, thread, wcycle);
+ }
+ else
+ {
+ fft5d_execute(pfft_setup->p2, thread, wcycle);
}
return 0;
}
int
-gmx_parallel_3dfft_destroy(gmx_parallel_3dfft_t pfft_setup) {
+gmx_parallel_3dfft_destroy(gmx_parallel_3dfft_t pfft_setup)
+{
if (pfft_setup)
{
fft5d_destroy(pfft_setup->p2);
}
return 0;
}
-
-
-
-
-
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff