Currently, DataSet.unstack_anomalous() can be used with unmerged data to assign reflections to Friedel+ and Friedel- columns, and DataSet.stack_anomalous() can be used to undo the action. In the two-column anomalous format, each reflection is kept on its own row, and NaNs are used to pad the unused columns.
We should revisit this design decision, because it seems to be an uncommon action for unmerged data. The new anomalous flag for hkl_to_asu seems preferable for assigning reflections to Friedel "zones" of the ASU, and if its useful to explicitly assign observations to Friedel+ or Friedel-, I think that will be better handled by a DataSet.assign_friedel() helper function (This would be significantly less memory-intensive, as well).
My plan here is to make DataSet.unstack_anomalous() and DataSet.stack_anomalous() only applicable to DataSet objects with the merged=True attribute. A ValueError (orAttributeError?) would be raised if the functions are invoked with merged=FalseDataSet objects.
Currently,
DataSet.unstack_anomalous()can be used with unmerged data to assign reflections to Friedel+ and Friedel- columns, andDataSet.stack_anomalous()can be used to undo the action. In the two-column anomalous format, each reflection is kept on its own row, andNaNsare used to pad the unused columns.We should revisit this design decision, because it seems to be an uncommon action for unmerged data. The new
anomalousflag forhkl_to_asuseems preferable for assigning reflections to Friedel "zones" of the ASU, and if its useful to explicitly assign observations to Friedel+ or Friedel-, I think that will be better handled by aDataSet.assign_friedel()helper function (This would be significantly less memory-intensive, as well).My plan here is to make
DataSet.unstack_anomalous()andDataSet.stack_anomalous()only applicable toDataSetobjects with themerged=Trueattribute. AValueError(orAttributeError?) would be raised if the functions are invoked withmerged=FalseDataSetobjects.Any additional thoughts?