<div dir="ltr"><div class="gmail_extra">On Thu, Oct 17, 2013 at 12:40 PM, Yarrow Madrona <span dir="ltr"><<a href="mailto:amadrona@uci.edu" target="_blank">amadrona@uci.edu</a>></span> wrote:<br><div class="gmail_quote">
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">I'm sure that this has probably already been covered but I am having some<br>
problem finding out how to tell phenix to make a decision whether to<br>
refine isotropically or anisotropically based on B factor values. Is this<br>
something you can do with a python script?<br></blockquote><div><br></div><div style>Not easily, I think. �But it was extremely easy to modify the atom selection code to support a "bfactor" keyword, which has been on the todo list since as long as I can remember. �Starting tomorrow (or whenever the next usable build is), syntax like this will be possible:</div>
<div style><br></div><div style>bfactor < 20</div><div style>chain A and bfactor > 20</div><div style>(resname HOH) and (bfactor = 0)</div><div style><br></div><div style>Only ">", "<", and "=" are supported as operators right now (but keep in mind "not (bfactor = 0)" is also possible). �So in the phenix.refine GUI, the atom selections for anisotropic and isotropic could be set this way. �Just make sure they don't overlap.</div>
<div style><br></div><div style>-Nat</div></div></div></div>