Store CrystalStructure in Sample #14055
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added 2 commits
October 16, 2015 13:29
It's very similar to the way OrientedLattice is handled, except a unique_ptr is used to store the object.
MichaelWedel
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This addresses #13905.
Sample now holds a CrystalStructure. I have not included it in the Nexus reading/writing of Sample yet, because it's still unclear how exactly the scatterers would be stored (ongoing discussion with Tobias Richter). However I do not think that this is urgent, because typically this information would come from a CIF-file and added to sample after loading the raw data into a workspace. This will be addressed in #11268, which is also the reason for exposing Sample::setCrystalStructure to Python - this way it's possible to use either a C++ or Python library for CIF-parsing.
Testing information
Code review. I marked it Core because Sample is present in all workspaces and it would be good to make sure nothing has been overlooked.