Fix exclusion ordering on lattice param change#936
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Previously, `tThSort` and `tThSortInv` would effectively cancel each other out, as long as the two theta ordering stayed constant (which is usually true for high symmetry systems). This issue would not be encountered by most users, since most users are dealing with high symmetry systems. In low symmetry systems, the two theta ordering can be more easily re-arranged on lattice parameter changes, so this would land the exclusions at incorrect indices. An example of this issue in the GUI: if you had a triclinic material and selected HKL `002`, then changed the `c` lattice parameter, the selected HKL could be changed to something else, like `-1 -1 2`. A simple test was added that reproduced the issue, and that also verifies that the issue is fixed. Signed-off-by: Patrick Avery <patrick.avery@kitware.com>
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Rebased on master to fix the packaging |
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## master #936 +/- ##
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Coverage 72.61% 72.61%
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Files 142 142
Lines 21940 21940
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Hits 15932 15932
Misses 6008 6008 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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This actually seemed to be a relatively important issue with calibrating, especially with low symmetry materials, because if you calibrated lattice parameters, you could end up with wrong exclusions selected. |
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Overview
Previously,
tThSortandtThSortInvwould effectively cancel each other out, as long as the two theta ordering stayed constant (which is usually true for high symmetry systems). This issue would not be encountered by most users, since most users are dealing with high symmetry systems.In low symmetry systems, the two theta ordering can be more easily re-arranged on lattice parameter changes, so this would land the exclusions at incorrect indices.
An example of this issue in the GUI: if you had a triclinic material and selected HKL
002, then changed theclattice parameter, the selected HKL could be changed to something else, like-1 -1 2.A simple test was added that reproduced the issue, and that also verifies that the issue is fixed.
Affected Workflows
All
Documentation Changes
None