<div dir="ltr"><br><div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, Aug 21, 2014 at 10:12 AM, David van der Spoel <span dir="ltr"><<a href="mailto:spoel@xray.bmc.uu.se" target="_blank">spoel@xray.bmc.uu.se</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex"><div class="">On 2014-08-21 10:08, <a href="mailto:xiexiaobin@sjtu.edu.cn" target="_blank">xiexiaobin@sjtu.edu.cn</a> wrote:<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">
Dose these functions will be called when mdrun?<br>
</blockquote></div>
No. If you want to learn more go to your build directory and run<br>
make doc-all<br>
this will build the development documentation, accessible using your browser from doxygen/index.html<br></blockquote><div><br></div><div>Or, as auto-built by Gerrit - <a href="http://jenkins.gromacs.org/job/Doxygen_Gerrit_5_0/javadoc/html-lib/page_unittesting.xhtml">http://jenkins.gromacs.org/job/Doxygen_Gerrit_5_0/javadoc/html-lib/page_unittesting.xhtml</a></div>
<div><br></div><div>Mark</div><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex"><div class="">
<br>
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<a href="mailto:xiexiaobin@sjtu.edu.cn" target="_blank">xiexiaobin@sjtu.edu.cn</a><br>
<br>
*From:* David van der Spoel <mailto:<a href="mailto:spoel@xray.bmc.uu.se" target="_blank">spoel@xray.bmc.uu.se</a>><br></div>
*Date:* 2014-08-21 16:00<div><div class="h5"><br>
*To:* gmx-developers <mailto:<a href="mailto:gmx-developers@gromacs.org" target="_blank">gmx-developers@<u></u>gromacs.org</a>><br>
*Subject:* Re: [gmx-developers] question for gromacs-5.0 source code<br>
On 2014-08-21 09:57, <a href="mailto:xiexiaobin@sjtu.edu.cn" target="_blank">xiexiaobin@sjtu.edu.cn</a> wrote:<br>
> The functions in this file are like this:<br>
It is googletest code to test the FFT routines.<br>
><br>
> //TODO: test with threads and more than 1 MPI ranks<br>
> TEST_F(FFFTest3D, Real5_6_9)<br>
> {<br>
> int ndata[] = {5, 6, 9};<br>
> MPI_Comm comm[] = {MPI_COMM_NULL, MPI_COMM_NULL};<br>
> real * rdata;<br>
> t_complex* cdata;<br>
> ivec local_ndata, offset, rsize, csize, complex_order;<br>
><br>
> gmx_parallel_3dfft_init(&fft_, ndata, &rdata, &cdata,<br>
> comm, TRUE, 1);<br>
><br>
> gmx_parallel_3dfft_real_<u></u>limits(fft_, local_ndata, offset, rsize);<br>
> gmx_parallel_3dfft_complex_<u></u>limits(fft_, complex_order,<br>
> local_ndata, offset, csize);<br>
> checker_.checkVector(rsize, "rsize");<br>
> checker_.checkVector(csize, "csize");<br>
> int size = csize[0]*csize[1]*csize[2];<br>
><br>
> memcpy(rdata, inputdata, size*sizeof(t_complex));<br>
> gmx_parallel_3dfft_execute(<u></u>fft_, GMX_FFT_REAL_TO_COMPLEX, 0, NULL);<br>
> //TODO use std::complex and add checkComplex for it<br>
> checker_.checkSequenceArray(<u></u>size*2,<br>
> reinterpret_cast<real*>(cdata)<u></u>, "forward");<br>
><br>
> memcpy(cdata, inputdata, size*sizeof(t_complex));<br>
> gmx_parallel_3dfft_execute(<u></u>fft_, GMX_FFT_COMPLEX_TO_REAL, 0, NULL);<br>
> for (int i = 0; i < ndata[0]*ndata[1]; i++) //check sequence but skip<br>
> unused data<br>
> {<br>
> checker_.checkSequenceArray(<u></u>ndata[2], rdata+i*rsize[2],<br>
> gmx::formatString("backward %d", i).c_str());<br>
> }<br>
> }<br>
><br>
><br>
------------------------------<u></u>------------------------------<u></u>------------<br>
> <a href="mailto:xiexiaobin@sjtu.edu.cn" target="_blank">xiexiaobin@sjtu.edu.cn</a><br>
><br>
> *From:* David van der Spoel <mailto:<a href="mailto:spoel@xray.bmc.uu.se" target="_blank">spoel@xray.bmc.uu.se</a>><br>
> *Date:* 2014-08-21 15:53<br>
> *To:* gmx-developers <mailto:<a href="mailto:gmx-developers@gromacs.org" target="_blank">gmx-developers@<u></u>gromacs.org</a>><br>
> *Subject:* Re: [gmx-developers] question for gromacs-5.0<br>
source code<br>
> On 2014-08-21 09:35, <a href="mailto:xiexiaobin@sjtu.edu.cn" target="_blank">xiexiaobin@sjtu.edu.cn</a> wrote:<br>
> > Hi,<br>
> ><br>
> > I saw a source file fft.cpp that contains some test functions<br>
> under the<br>
> > path gromacs-5.0\src\gromacs\fft\<u></u>tests.What is it used<br>
for?Dose any<br>
> > functions in other files will use this file's functions?<br>
> What does it look like? Testing. So the answer is probably no.<br>
> ><br>
> > BR,<br>
> > Steve<br>
> ><br>
> ><br>
><br>
------------------------------<u></u>------------------------------<u></u>------------<br>
> > <a href="mailto:xiexiaobin@sjtu.edu.cn" target="_blank">xiexiaobin@sjtu.edu.cn</a> <mailto:<a href="mailto:xiexiaobin@sjtu.edu.cn" target="_blank">xiexiaobin@sjtu.edu.cn</a><u></u>><br>
> ><br>
> ><br>
> --<br>
> David van der Spoel, Ph.D., Professor of Biology<br>
> Dept. of Cell & Molec. Biol., Uppsala University.<br>
> Box 596, 75124 Uppsala, Sweden. Phone: <a href="tel:%2B46184714205" value="+46184714205" target="_blank">+46184714205</a>.<br>
> <a href="mailto:spoel@xray.bmc.uu.se" target="_blank">spoel@xray.bmc.uu.se</a> <a href="http://folding.bmc.uu.se" target="_blank">http://folding.bmc.uu.se</a><br>
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--<br>
David van der Spoel, Ph.D., Professor of Biology<br>
Dept. of Cell & Molec. Biol., Uppsala University.<br>
Box 596, 75124 Uppsala, Sweden. Phone: <a href="tel:%2B46184714205" value="+46184714205" target="_blank">+46184714205</a>.<br>
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</div></div></blockquote><div class=""><div class="h5">
<br>
<br>
-- <br>
David van der Spoel, Ph.D., Professor of Biology<br>
Dept. of Cell & Molec. Biol., Uppsala University.<br>
Box 596, 75124 Uppsala, Sweden. Phone: <a href="tel:%2B46184714205" value="+46184714205" target="_blank">+46184714205</a>.<br>
<a href="mailto:spoel@xray.bmc.uu.se" target="_blank">spoel@xray.bmc.uu.se</a> <a href="http://folding.bmc.uu.se" target="_blank">http://folding.bmc.uu.se</a><br>
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