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Hi Tristan,<br>
<br>
in CCTBX you can find if an atom (or, generally, a point in space)
belongs to a special position.<br>
<br>
Pavel<br>
<br>
<div class="moz-cite-prefix">On 3/22/20 05:49, Tristan Croll wrote:<br>
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<p>If there isn't already a pre-existing method in CCTBX, I
recently did something along these lines using ChimeraX and
Clipper (drawing all the symmetry axes in a unit cell - see
attached example). The source code is at <a
href="https://github.com/tristanic/chimerax-clipper/blob/master/src/geometry/symmetry_axes.py"
moz-do-not-send="true">https://github.com/tristanic/chimerax-clipper/blob/master/src/geometry/symmetry_axes.py</a>
- should be fairly straightforward to port the logic to CCTBX.</p>
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<p><br>
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<p id="reply-intro">On 2020-03-22 12:00, Collins, Steve
(DLSLtd,RAL,SCI) wrote:</p>
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<div style="font-family: Calibri, Arial, Helvetica,
sans-serif; font-size: 12pt; color: #000000;">Hello,</div>
<div style="font-family: Calibri, Arial, Helvetica,
sans-serif; font-size: 12pt; color: #000000;">I'm trying
to find something I can run from Python to get all the
special (high-symmetry) positions and usual (e.g. Wyckoff)
labels for a particular space group. I can't find this in
the sgtbx documentation. Does anyone know if it can be
done? Or maybe a different package?</div>
<div style="font-family: Calibri, Arial, Helvetica,
sans-serif; font-size: 12pt; color: #000000;">Thanks - and
stay safe!</div>
<div style="font-family: Calibri, Arial, Helvetica,
sans-serif; font-size: 12pt; color: #000000;">Steve
Collins</div>
<div style="font-family: Calibri, Arial, Helvetica,
sans-serif; font-size: 12pt; color: #000000;"> </div>
<p align="justify"> </p>
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