Refactor UnitCellHandler
-
UnitCell
objects are now stored in astd::vector
rather than astd::map
for two reasons: i) to prevent unit cells with clashing names from overwriting one another ii) to ensure that the correct unit cell is associated with the correct peak on loading an experiment. - Gave
UnitCell
a unique integer ID - Fixed "off-by-one" error in
RefinementBatch::onlyContains
that prevented some peaks from having the correct unit cells assigned. - Ensure predicted peaks have the correct unit cells assigned during updating post-refinement.
- Add ID column to table in
SubframeHome
- Corrected peak collection name suggestion format in
SubframePredictPeaks
- Default names are now selected by default, to enable easier overwriting
These changes are made to facilitate better handling of temporary unit cells generated for batch refinement.
Edited by Raza, Zamaan