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Hi Sasha <br>
<br>
That's a great idea! -- I'd be interested. Actually, what I'm most
interested about is how you walk through reciprocal space. Any
special algorithm, or is it simple clustering by neighbours?<br>
<br>
Cheers!<br>
Frank<br>
<br>
<br>
<br>
<br>
On 09/11/2010 08:11, Alexandre OURJOUMTSEV wrote:
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<p class="MsoPlainText">Hello,<o:p></o:p></p>
<p class="MsoPlainText"><o:p> </o:p></p>
<p class="MsoPlainText"><span lang="EN-US">Continuing and
confirmating Pavel’s last comments:
<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoPlainText" style="text-indent: 35.4pt;"><span
lang="EN-US">yes, we saw a number of practical cases when
non-uniformly distributed missed data, even a small percent,
caused great map distortions (some example are listed in our
manuscript recently submitted to J.Appl.Cryst). To track
this situation, recently we have developed a small
python-based program that starting from your MTZ file
searches for connected regions of such unmeasured
reflections, gives their characteristics and visualizes the
regions on the user’s request. Presence of such regions may
make your maps ugly even when the phases are perfect.<o:p></o:p></span></p>
<p class="MsoPlainText" style="text-indent: 35.4pt;"><span
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoPlainText"><span lang="EN-US"> For an official
release when ready the program will be available at the Web
site of the institute; for a time being if you want to test
the current version please send me a mail to
<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoPlainText"><span lang="EN-US"><a class="moz-txt-link-abbreviated" href="mailto:sacha@igbmc.fr">sacha@igbmc.fr</a><br>
<br>
<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-US"><br>
With best regards,<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoPlainText">Sacha Urzhumtsev<o:p></o:p></p>
<p class="MsoPlainText"><o:p> </o:p></p>
<p class="MsoPlainText"><i><span style="color: rgb(84, 141,
212);">-----Message d'origine-----<br>
De : <a class="moz-txt-link-abbreviated" href="mailto:phenixbb-bounces@phenix-online.org">phenixbb-bounces@phenix-online.org</a>
[<a class="moz-txt-link-freetext" href="mailto:phenixbb-bounces@phenix-onl">mailto:phenixbb-bounces@phenix-onl</a></span></i><i><span
style="color: rgb(84, 141, 212);" lang="EN-US">ine.org] De
la part de Pavel Afonine<br>
<br>
</span></i><i><span style="color: rgb(84, 141, 212);"
lang="EN-US"><o:p></o:p></span></i></p>
<p class="MsoPlainText"><i><span style="color: rgb(84, 141,
212);" lang="EN-US"> Hi Fengyun,<o:p></o:p></span></i></p>
<p class="MsoPlainText"><i><span style="color: rgb(84, 141,
212);" lang="EN-US"><o:p> </o:p></span></i></p>
<p class="MsoPlainText"><i><span style="color: rgb(84, 141,
212);" lang="EN-US">> I am interesting in that at what
completeness of the dataset, will one<o:p></o:p></span></i></p>
<p class="MsoPlainText"><i><span style="color: rgb(84, 141,
212);" lang="EN-US">> use the missing fobs filled map
for model building confidently without<o:p></o:p></span></i></p>
<p class="MsoPlainText"><i><span style="color: rgb(84, 141,
212);" lang="EN-US">> too much bias included?<o:p></o:p></span></i></p>
<p class="MsoPlainText"><i><span style="color: rgb(84, 141,
212);" lang="EN-US"><o:p> </o:p></span></i></p>
<p class="MsoPlainText"><i><span style="color: rgb(84, 141,
212);" lang="EN-US">I'm not aware of any systematic study
on this matter, although at some<o:p></o:p></span></i></p>
<p class="MsoPlainText"><i><span style="color: rgb(84, 141,
212);" lang="EN-US">point I reviewed the available
literature.<o:p></o:p></span></i></p>
<p class="MsoPlainText"><i><span style="color: rgb(84, 141,
212);" lang="EN-US"><o:p> </o:p></span></i></p>
<p class="MsoPlainText"><i><span style="color: rgb(84, 141,
212);" lang="EN-US">There are numerous examples of how the
data incompleteness distorts the<o:p></o:p></span></i></p>
<p class="MsoPlainText"><i><span style="color: rgb(84, 141,
212);" lang="EN-US">map, and literature that discusses
this. Interestingly, sometimes much<o:p></o:p></span></i></p>
<p class="MsoPlainText"><i><span style="color: rgb(84, 141,
212);" lang="EN-US">smaller amount of systematically
missing reflections, such as plane or<o:p></o:p></span></i></p>
<p class="MsoPlainText"><i><span style="color: rgb(84, 141,
212);" lang="EN-US">cone in reciprocal space, may have
much drastic effect than a larger<o:p></o:p></span></i></p>
<p class="MsoPlainText"><i><span style="color: rgb(84, 141,
212);" lang="EN-US">amount of randomly missing data (if
you are "lucky" enough it can mask entire structural
domain).<o:p></o:p></span></i></p>
<p class="MsoPlainText"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
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