<html><head><base href="x-msg://29/"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Hi Tom,<div><br></div><div>(3) is what I am after. I want to calculate the mean phase error between the phases for the correct hand and a reference set of phases so the</div><div>phases are of interest here. </div><div><br></div><div>I thought I only had to shift the phases by 180 degrees to invert the hand. The resulting map looks much </div><div>poorer. The space group is R32 (the H setting). My fortran jiffy is listed below.</div><div><br></div><div>Best regards,</div><div><br></div><div>Blaine</div><div><br></div><div><br></div><div><div> real fobs,fom</div><div> integer h,k,l, phs, nnphs, dphs</div><div>C</div><div> open(unit=5,FILE='711pat.phs')</div><div> open(unit=6,FILE='711_inverted.phs')</div><div>3 FORMAT(3i4,F8.2,F8.4,I5)</div><div>4 FORMAT(3i4,F8.2,F8.4,I5)</div><div>5 FORMAT(3i4,F8.2,F8.4,F8.1)</div></div><div><div><br></div><div><div>11 read(5,3,end=9999) h,k,l,fobs,fom,dphs</div></div><div> if ((dphs.eq.0).OR.(dphs.eq.360)) then</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>nnphs=180</div><div> elseif (dphs.eq.180) then</div><div> nnphs=0 </div><div> elseif ((dphs.gt.0).AND.(dphs.lt.180)) then</div><div> nnphs = dphs + 180</div><div> elseif ((dphs.gt.180).AND.(dphs.lt.360))then</div><div> nnphs = dphs - 180</div><div> endif </div><div> write(6,4) h,k,l,fobs,fom,nnphs</div><div> goto 11</div><div>9999 continue</div><div> end</div></div><div><br></div><div><br></div><div><div><div>On Apr 19, 2012, at 12:42 PM, Terwilliger, Thomas C wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div fpstyle="1" ocsi="0" style="word-wrap: break-word; "><div style="direction: ltr; font-family: Tahoma; color: rgb(0, 0, 0); font-size: 10pt; ">Hi Blaine,<div><br></div><div>I don't think we have any tool that will do this in a general way, no. I can think of several possibilities of what you might want to do: </div><div><br></div><div>(1) Change phases corresponding to swapping all anomalous differences. I think that this is not possible without having access to the original data and sites because the phases come partly from anomalous differences and partly from the heavy-atom substructure.</div><div><br></div><div>(2) Change phases corresponding to inverting heavy-atom substructure. This is done automatically in Phaser when you run SAD phasing (it can output both sets of phases).</div><div><br></div><div>(3) Change phases corresponding to inverting the structure. This one is easy but doesn't seem likely to be interesting or useful.</div><div><br></div><div>Would you be wanting one of these or something else?</div><div>All the best,</div><div>Tom T</div><div><br><div style="font-family: 'Times New Roman'; color: rgb(0, 0, 0); font-size: 16px; "><hr tabindex="-1"><div id="divRpF15949" style="direction: ltr; "><font face="Tahoma" size="2" color="#000000"><b>From:</b><span class="Apple-converted-space"> </span><a href="mailto:phenixbb-bounces@phenix-online.org">phenixbb-bounces@phenix-online.org</a><span class="Apple-converted-space"> </span>[phenixbb-bounces@phenix-online.org] on behalf of Mooers, Blaine H.M. (HSC) [Blaine-Mooers@ouhsc.edu]<br><b>Sent:</b><span class="Apple-converted-space"> </span>Thursday, April 19, 2012 10:53 AM<br><b>To:</b><span class="Apple-converted-space"> </span><a href="mailto:phenixbb@phenix-online.org">phenixbb@phenix-online.org</a><br><b>Subject:</b><span class="Apple-converted-space"> </span>[phenixbb] inverting a set of phase angles<br></font><br></div><div></div><div>Does phenix have a reflection file utility for correctly inverting a set of phase angles? <br><br><div><div style="word-wrap: break-word; "><span class="Apple-style-span" style="border-collapse: separate; font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; font-size: medium; "><div style="word-wrap: break-word; "><div>Blaine Mooers</div><div><div>Assistant Professor</div><div>Department of Biochemistry and Molecular Biology</div><div>University of Oklahoma Health Sciences Center</div><div>S.L. Young Biomedical Research Center Rm. 466</div><div><br></div><div>Letter address: Shipping address:</div><div>P.O. Box 26901, BRC 466 975 NE 10th Street, BRC 466</div><div>Oklahoma City, OK 73190 Oklahoma City, OK 73104-5419</div><div><br></div><div>office: (405) 271-8300 lab: (405) 271-8313 fax: (405) 271-3910</div><div>e-mail: <a href="mailto:blaine-mooers@ouhsc.edu" target="_blank">blaine-mooers@ouhsc.edu</a></div><div>webpage: <a href="http://www.oumedicine.com/department-of-biochemistry-and-molecular-biology/general-program-info/faculty/blaine-mooers-ph-d-" target="_blank">http://www.oumedicine.com/department-of-biochemistry-and-molecular-biology/general-program-info/faculty/blaine-mooers-ph-d-</a></div></div><div><br></div></div></span><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"><br class="Apple-interchange-newline"></div><br></div></div></div></div>_______________________________________________<br>phenixbb mailing list<br><a href="mailto:phenixbb@phenix-online.org">phenixbb@phenix-online.org</a><br><a href="http://phenix-online.org/mailman/listinfo/phenixbb">http://phenix-online.org/mailman/listinfo/phenixbb</a><br></div></blockquote></div><br></div></body></html>