[cctbxbb] Adding more parameters to xray::scatterer for anharmonic thermal displacements

Luc J. Bourhis luc_j_bourhis at mac.com
Tue Aug 21 09:58:24 PDT 2018


we are working with Michal Chodkiewicz (Warsaw University) to add
anharmonic thermal tensors to smtbx refinement. I was thinking to add
one pointer to xray::scatterer, which can be NULL. When it is not so,
it would point to an object which can compute the value and the
derivatives for that thermal factor. That means we would have a base
class with virtual methods, but I would say that is our problem!

The issue for the rest of the cctbx community is the extra storage of
that pointer in that class. Would that be all right? I remember quite a
few years ago Ralf saying he wanted to replace the ADP's by a pointer
to an external storage to save space. Our idea is along the same line.

Best wishes,


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