From 0e5f74cadd7c1b9bb529963ee8c9b3fb55e3d679 Mon Sep 17 00:00:00 2001
From: Ross Whitfield <whitfieldre@ornl.gov>
Date: Thu, 3 Oct 2019 11:50:18 -0400
Subject: [PATCH] Add unit test for ModHKL ranges and release notes
---
.../test/FindUBUsingIndexedPeaksTest.h | 35 +++++++++++++++++++
Testing/Data/UnitTest/Modulated2.peaks.md5 | 1 +
docs/source/release/v4.2.0/diffraction.rst | 1 +
3 files changed, 37 insertions(+)
create mode 100644 Testing/Data/UnitTest/Modulated2.peaks.md5
diff --git a/Framework/Crystal/test/FindUBUsingIndexedPeaksTest.h b/Framework/Crystal/test/FindUBUsingIndexedPeaksTest.h
index 4663cf6d2a9..67e4b6bd0fd 100644
--- a/Framework/Crystal/test/FindUBUsingIndexedPeaksTest.h
+++ b/Framework/Crystal/test/FindUBUsingIndexedPeaksTest.h
@@ -134,6 +134,41 @@ public:
TS_ASSERT_DELTA(correct_err2[i], err_calculated2[i], 5e-4);
}
+ // Remove workspace from the data service.
+ AnalysisDataService::Instance().remove("peaks");
+ }
+ void test_mod2() {
+ // this test check that the ModHKL vectors are the correct ranges
+ // -0.5<q<=0.5
+ LoadIsawPeaks alg1;
+ TS_ASSERT_THROWS_NOTHING(alg1.initialize())
+ TS_ASSERT(alg1.isInitialized())
+ alg1.setPropertyValue("Filename", "Modulated2.peaks");
+ alg1.setPropertyValue("OutputWorkspace", "peaks");
+
+ TS_ASSERT(alg1.execute());
+ TS_ASSERT(alg1.isExecuted());
+
+ PeaksWorkspace_sptr ws;
+ TS_ASSERT_THROWS_NOTHING(
+ ws = boost::dynamic_pointer_cast<PeaksWorkspace>(
+ AnalysisDataService::Instance().retrieve("peaks")));
+ TS_ASSERT(ws);
+ if (!ws)
+ return;
+
+ OrientedLattice latt = ws->mutableSample().getOrientedLattice();
+
+ double correct_modHKL[] = {-0.37658208, -0.00133659, 0.,
+ -0.00140254, 0.3747229, 0.,
+ 0.00176291, 0.00042566, 0.};
+
+ auto modHKL = latt.getModHKL().getVector();
+
+ for (size_t i = 0; i < 9; i++) {
+ TS_ASSERT_DELTA(correct_modHKL[i], modHKL[i], 5e-4);
+ }
+
// Remove workspace from the data service.
AnalysisDataService::Instance().remove("peaks");
}
diff --git a/Testing/Data/UnitTest/Modulated2.peaks.md5 b/Testing/Data/UnitTest/Modulated2.peaks.md5
new file mode 100644
index 00000000000..12c4eb94b51
--- /dev/null
+++ b/Testing/Data/UnitTest/Modulated2.peaks.md5
@@ -0,0 +1 @@
+85bb4af4571b4bbbf107015feb270088
diff --git a/docs/source/release/v4.2.0/diffraction.rst b/docs/source/release/v4.2.0/diffraction.rst
index 0e39bf12b8b..7e2aaea2ad8 100644
--- a/docs/source/release/v4.2.0/diffraction.rst
+++ b/docs/source/release/v4.2.0/diffraction.rst
@@ -47,6 +47,7 @@ Bug Fixes
- :ref:`IndexPeaksWithSatellites <algm-IndexPeaksWithSatellites>` & :ref:`IndexPeaks <algm-IndexPeaks>` have been fixed
so that they correctly report the number of main & satellite reflections that have been indexed. Also, if a satellite
peak cannot be indexed its HKL is reset to 000 rather than accidentally setting it to the HKL of the main reflection.
+- When calculating ModUB the ModHKL are now set to the range -0.5<q<=0.5
Imaging
-------
--
GitLab