[gmx-developers] question for gromacs-5.0 source code

[xiexiaobin at sjtu.edu.cn]

Dose these functions will be called when mdrun?



xiexiaobin at sjtu.edu.cn
 
From: David van der Spoel
Date: 2014-08-21 16:00
To: gmx-developers
Subject: Re: [gmx-developers] question for gromacs-5.0 source code
On 2014-08-21 09:57, xiexiaobin at sjtu.edu.cn wrote:
> The functions in this file are like this:
 
It is googletest code to test the FFT routines.
>
> //TODO: test with threads and more than 1 MPI ranks
> TEST_F(FFFTest3D, Real5_6_9)
> {
> int ndata[] = {5, 6, 9};
> MPI_Comm comm[] = {MPI_COMM_NULL, MPI_COMM_NULL};
> real * rdata;
> t_complex* cdata;
> ivec local_ndata, offset, rsize, csize, complex_order;
>
> gmx_parallel_3dfft_init(&fft_, ndata, &rdata, &cdata,
> comm, TRUE, 1);
>
> gmx_parallel_3dfft_real_limits(fft_, local_ndata, offset, rsize);
> gmx_parallel_3dfft_complex_limits(fft_, complex_order,
> local_ndata, offset, csize);
> checker_.checkVector(rsize, "rsize");
> checker_.checkVector(csize, "csize");
> int size = csize[0]*csize[1]*csize[2];
>
> memcpy(rdata, inputdata, size*sizeof(t_complex));
> gmx_parallel_3dfft_execute(fft_, GMX_FFT_REAL_TO_COMPLEX, 0, NULL);
> //TODO use std::complex and add checkComplex for it
> checker_.checkSequenceArray(size*2,
> reinterpret_cast<real*>(cdata), "forward");
>
> memcpy(cdata, inputdata, size*sizeof(t_complex));
> gmx_parallel_3dfft_execute(fft_, GMX_FFT_COMPLEX_TO_REAL, 0, NULL);
> for (int i = 0; i < ndata[0]*ndata[1]; i++) //check sequence but skip
> unused data
> {
> checker_.checkSequenceArray(ndata[2], rdata+i*rsize[2],
> gmx::formatString("backward %d", i).c_str());
> }
> }
>
> ------------------------------------------------------------------------
> xiexiaobin at sjtu.edu.cn
>
>     *From:* David van der Spoel <mailto:spoel at xray.bmc.uu.se>
>     *Date:* 2014-08-21 15:53
>     *To:* gmx-developers <mailto:gmx-developers at gromacs.org>
>     *Subject:* Re: [gmx-developers] question for gromacs-5.0 source code
>     On 2014-08-21 09:35, xiexiaobin at sjtu.edu.cn wrote:
>      > Hi,
>      >
>      > I saw a source file fft.cpp that contains some test functions
>     under the
>      > path gromacs-5.0\src\gromacs\fft\tests.What is it used for?Dose any
>      > functions in other files will use this file's functions?
>     What does it look like? Testing. So the answer is probably no.
>      >
>      > BR,
>      > Steve
>      >
>      >
>     ------------------------------------------------------------------------
>      > xiexiaobin at sjtu.edu.cn <mailto:xiexiaobin at sjtu.edu.cn>
>      >
>      >
>     --
>     David van der Spoel, Ph.D., Professor of Biology
>     Dept. of Cell & Molec. Biol., Uppsala University.
>     Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
>     spoel at xray.bmc.uu.se    http://folding.bmc.uu.se
>     --
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>
 
 
-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se
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