On 15 Dec 2006, at 16:13, Ralf W. Grosse-Kunstleve wrote:

Hi Luc,

...

This is a spin-off from the thread about constrained hydrogen refinement. On the todo list of our EPSRC project, we have a few more items which I think would fit well in the cctbx.

1) anharmonic thermal displacements. Not only the Gram-Charlier ones but also about the modelling of atoms disordered over a circle or a line (as done in Crystals [1]).

2) multipolar scattering factors, for charge density studies.

These suggestions look quite specific to small molecule crystallography. They make me think it would be best to have a "smtbx" (small molecule toolbox) module (inspired by David's message). Do you have a CVS or SVN repository already? Is it publicly accessible (read only)?

We have not developed those two features yet. Fair enough about the smtbx… We can easily mimic the mmtbx, I mean having the code leave on its own repository but check it out next to the cctbx hierarchy so as to integrate with the latter, and install in the bin directory a smtbx.python so as to find our modules. Thanks, Luc