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

[David van der Spoel]

On 2014-08-21 10:08, xiexiaobin at sjtu.edu.cn wrote:
> Dose these functions will be called when mdrun?
No. If you want to learn more go to your build directory and run
make doc-all
this will build the development documentation, accessible using your 
browser from doxygen/index.html

>
> ------------------------------------------------------------------------
> xiexiaobin at sjtu.edu.cn
>
>     *From:* David van der Spoel <mailto:spoel at xray.bmc.uu.se>
>     *Date:* 2014-08-21 16:00
>     *To:* gmx-developers <mailto:gmx-developers at gromacs.org>
>     *Subject:* Re: [gmx-developers] question for gromacs-5.0 source code
>     On 2014-08-21 09:57, 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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>


-- 
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