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)? Cheers, Ralf __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com