Parameter Restriction Bug

[amcaninc]

Refinement parameters can be restricted my adjusting the acceptable parameter range in the LS Params window. However, when the refinement is run after setting restraints on parameters, some parameters are frozen at values outside of the specified range.

Attached are the pre- and post-refinement files, along with the .cif and .hkl files used.

[briantoby]

Indeed, there were two problems here. One was that the values for atom parameters (n::A[xyz]) and the displacements for them (n::dA[xyz]) were not being handled properly. Also, the limits were being applied after the new parameters were saved into the data tree, which was too late. The limits are now applied after the .lst file is created, so one can see there what the shift would have been if not limited, but before any values are transferred from the parameter dict to the tree.

Parameter limits were implemented already for scripting, but one needed to look at G2Project.set_Controls and that know that parmMin & parmMax implement them. The scripting docs have been expanded a bit.