Hi Nat, thanks for pointing it out. Actually, i'm preparing this for a small example script in order to include it in a practical seminar about the features and tools of the cctbx, so it is not that critical, but I would be glad to get some example code of how to use it properly, because my plans are to deepen into the use of these tools.<div>
<br></div><div>Thanks again :)<br clear="all"><span style="font-family:arial,sans-serif;font-size:13px;border-collapse:collapse;color:rgb(34,34,34)"><p><font face="arial, helvetica, sans-serif">Claudia Millán (<a href="mailto:cmncri@ibmb.csic.es" style="color:rgb(17,85,204)" target="_blank">cmncri@ibmb.csic.es</a>)</font></p>
<p><font face="arial, helvetica, sans-serif">Institut de Biologia Molecular de Barcelona (IBMB-CSIC)</font></p><p><font face="arial, helvetica, sans-serif">Barcelona, Spain</font></p></span><br>
<br><br><div class="gmail_quote">2012/10/9 Nathaniel Echols <span dir="ltr"><<a href="mailto:nechols@lbl.gov" target="_blank">nechols@lbl.gov</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div class="im">On Tue, Oct 9, 2012 at 1:08 AM, Claudia Millán Nebot<br>
<<a href="mailto:cmncri@ibmb.csic.es">cmncri@ibmb.csic.es</a>> wrote:<br>
> i'm trying to get an xray.structure object from a pdb file, as i'm<br>
> interested on using both this and a Miller array coming from a reflection<br>
> file to calculate correlation coefficients between Fobs and Fcalc.<br>
<br>
</div>I'm glad you were able to figure this out from the examples, but I<br>
have one caveat about your goal: if you're working with<br>
macromolecules, the Fcalc you get from an xray.structure object is<br>
going to be suboptimal because it won't contain any contribution from<br>
bulk solvent - only the point scatterers in the PDB file will be<br>
included. It may be necessary to use the (much messier) mmtbx.f_model<br>
API, which incorporates the bulk solvent (and also scales Fobs and<br>
Fcalc, although this isn't actually necessary for simple CCs). This<br>
isn't as well documented but I can give you some template code if you<br>
need it.<br>
<br>
-Nat<br>
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</blockquote></div><br></div>