<html><head><meta http-equiv="content-type" content="text/html; charset=ISO-8859-1"><style>body { line-height: 1.5; }blockquote { margin-top: 0px; margin-bottom: 0px; margin-left: 0.5em; }body { font-size: 10.5pt; font-family: ????; color: rgb(0, 0, 0); line-height: 1.5; }</style></head><body>
<div><span></span>Dose these functions will be called when mdrun?</div>
<div><br></div><hr style="width: 210px; height: 1px;" color="#b5c4df" size="1" align="left">
<div><span><div style="MARGIN: 10px; FONT-FAMILY: verdana; FONT-SIZE: 10pt"><div>xiexiaobin@sjtu.edu.cn</div></div></span></div>
<blockquote style="margin-top: 0px; margin-bottom: 0px; margin-left: 0.5em;"><div> </div><div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"><div style="PADDING-RIGHT: 8px; PADDING-LEFT: 8px; FONT-SIZE: 12px;FONT-FAMILY:tahoma;COLOR:#000000; BACKGROUND: #efefef; PADDING-BOTTOM: 8px; PADDING-TOP: 8px"><div><b>From:</b> <a href="mailto:spoel@xray.bmc.uu.se">David van der Spoel</a></div><div><b>Date:</b> 2014-08-21 16:00</div><div><b>To:</b> <a href="mailto:gmx-developers@gromacs.org">gmx-developers</a></div><div><b>Subject:</b> Re: [gmx-developers] question for gromacs-5.0 source code</div></div></div><div><div>On 2014-08-21 09:57, xiexiaobin@sjtu.edu.cn wrote:</div>
<div>> The functions in this file are like this:</div>
<div> </div>
<div>It is googletest code to test the FFT routines.</div>
<div>></div>
<div>> //TODO: test with threads and more than 1 MPI ranks</div>
<div>> TEST_F(FFFTest3D, Real5_6_9)</div>
<div>> {</div>
<div>> int ndata[] = {5, 6, 9};</div>
<div>> MPI_Comm comm[] = {MPI_COMM_NULL, MPI_COMM_NULL};</div>
<div>> real * rdata;</div>
<div>> t_complex* cdata;</div>
<div>> ivec local_ndata, offset, rsize, csize, complex_order;</div>
<div>></div>
<div>> gmx_parallel_3dfft_init(&fft_, ndata, &rdata, &cdata,</div>
<div>> comm, TRUE, 1);</div>
<div>></div>
<div>> gmx_parallel_3dfft_real_limits(fft_, local_ndata, offset, rsize);</div>
<div>> gmx_parallel_3dfft_complex_limits(fft_, complex_order,</div>
<div>> local_ndata, offset, csize);</div>
<div>> checker_.checkVector(rsize, "rsize");</div>
<div>> checker_.checkVector(csize, "csize");</div>
<div>> int size = csize[0]*csize[1]*csize[2];</div>
<div>></div>
<div>> memcpy(rdata, inputdata, size*sizeof(t_complex));</div>
<div>> gmx_parallel_3dfft_execute(fft_, GMX_FFT_REAL_TO_COMPLEX, 0, NULL);</div>
<div>> //TODO use std::complex and add checkComplex for it</div>
<div>> checker_.checkSequenceArray(size*2,</div>
<div>> reinterpret_cast<real*>(cdata), "forward");</div>
<div>></div>
<div>> memcpy(cdata, inputdata, size*sizeof(t_complex));</div>
<div>> gmx_parallel_3dfft_execute(fft_, GMX_FFT_COMPLEX_TO_REAL, 0, NULL);</div>
<div>> for (int i = 0; i < ndata[0]*ndata[1]; i++) //check sequence but skip</div>
<div>> unused data</div>
<div>> {</div>
<div>> checker_.checkSequenceArray(ndata[2], rdata+i*rsize[2],</div>
<div>> gmx::formatString("backward %d", i).c_str());</div>
<div>> }</div>
<div>> }</div>
<div>></div>
<div>> ------------------------------------------------------------------------</div>
<div>> xiexiaobin@sjtu.edu.cn</div>
<div>></div>
<div>> *From:* David van der Spoel <mailto:spoel@xray.bmc.uu.se></div>
<div>> *Date:* 2014-08-21 15:53</div>
<div>> *To:* gmx-developers <mailto:gmx-developers@gromacs.org></div>
<div>> *Subject:* Re: [gmx-developers] question for gromacs-5.0 source code</div>
<div>> On 2014-08-21 09:35, xiexiaobin@sjtu.edu.cn wrote:</div>
<div>> > Hi,</div>
<div>> ></div>
<div>> > I saw a source file fft.cpp that contains some test functions</div>
<div>> under the</div>
<div>> > path gromacs-5.0\src\gromacs\fft\tests.What is it used for?Dose any</div>
<div>> > functions in other files will use this file's functions?</div>
<div>> What does it look like? Testing. So the answer is probably no.</div>
<div>> ></div>
<div>> > BR,</div>
<div>> > Steve</div>
<div>> ></div>
<div>> ></div>
<div>> ------------------------------------------------------------------------</div>
<div>> > xiexiaobin@sjtu.edu.cn <mailto:xiexiaobin@sjtu.edu.cn></div>
<div>> ></div>
<div>> ></div>
<div>> --</div>
<div>> David van der Spoel, Ph.D., Professor of Biology</div>
<div>> Dept. of Cell & Molec. Biol., Uppsala University.</div>
<div>> Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.</div>
<div>> spoel@xray.bmc.uu.se http://folding.bmc.uu.se</div>
<div>> --</div>
<div>> Gromacs Developers mailing list</div>
<div>> * Please search the archive at</div>
<div>> http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List</div>
<div>> before posting!</div>
<div>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists</div>
<div>> * For (un)subscribe requests visit</div>
<div>> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers</div>
<div>> or send a mail to gmx-developers-request@gromacs.org.</div>
<div>></div>
<div>></div>
<div>></div>
<div> </div>
<div> </div>
<div>-- </div>
<div>David van der Spoel, Ph.D., Professor of Biology</div>
<div>Dept. of Cell & Molec. Biol., Uppsala University.</div>
<div>Box 596, 75124 Uppsala, Sweden. Phone:        +46184714205.</div>
<div>spoel@xray.bmc.uu.se http://folding.bmc.uu.se</div>
<div>-- </div>
<div>Gromacs Developers mailing list</div>
<div> </div>
<div>* Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List before posting!</div>
<div> </div>
<div>* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists</div>
<div> </div>
<div>* For (un)subscribe requests visit</div>
<div>https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers or send a mail to gmx-developers-request@gromacs.org.</div>
</div></blockquote>
</body></html>