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New algorithm to find multiple UB matrices in case of multiple domains or spurious peaks #37309
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This will help user find good d-spacing limits
Select most consistent HKL from sym. equiv list based on obseved angle
i.e. one more peak than used to calculate UB matrix
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May 9, 2024
PReviously using angles but due to point group some UBs were not purelyt transformed by rotation but also included reflection.
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Description of work
To-Do:
FindMultipleUMatrices
will use the lattice parameters and spacegroup provided to optimise a number (NumberOfUBs
)of UB matrices (B is hard-coded due to the lattice parameters provided) and return a group of peak workspaces
one for each UB, containing the peaks that are indexed most accurately by that UB.
This algorithm is useful for finding a single UB in the presence of spurious peaks, or finding multiple UBs when there
are multiple domains.
Fixes #35711
To test:
(1) Run the doc test code locally
It should print
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