From c8b0e873572eb752aa9ffce3e73b4c6574b799df Mon Sep 17 00:00:00 2001
From: Michael Wedel <michael.wedel@esss.se>
Date: Sun, 11 Oct 2015 11:53:15 +0200
Subject: [PATCH] Refs #13924. Getting the correct crystal system for
PawleyFunction
---
.../SINQ/inc/MantidSINQ/PoldiFitPeaks2D.h | 4 ++
Framework/SINQ/src/PoldiFitPeaks2D.cpp | 32 +++++++++++++-
Framework/SINQ/test/PoldiFitPeaks2DTest.h | 43 ++++++++++++++++---
3 files changed, 72 insertions(+), 7 deletions(-)
diff --git a/Framework/SINQ/inc/MantidSINQ/PoldiFitPeaks2D.h b/Framework/SINQ/inc/MantidSINQ/PoldiFitPeaks2D.h
index 973c128b27b..1a7c1005d68 100644
--- a/Framework/SINQ/inc/MantidSINQ/PoldiFitPeaks2D.h
+++ b/Framework/SINQ/inc/MantidSINQ/PoldiFitPeaks2D.h
@@ -6,6 +6,7 @@
#include "MantidAPI/Algorithm.h"
#include "MantidAPI/IFunction.h"
#include "MantidAPI/IPeakFunction.h"
+#include "MantidGeometry/Crystal/PointGroup.h"
#include "MantidKernel/Matrix.h"
@@ -104,6 +105,9 @@ protected:
getFunctionPawley(std::string profileFunctionName,
const PoldiPeakCollection_sptr &peakCollection);
+ std::string getCrystalSystemFromPointGroup(
+ const Geometry::PointGroup_sptr &pointGroup) const;
+
std::string
getRefinedStartingCell(const std::string &initialCell,
const std::string &crystalSystem,
diff --git a/Framework/SINQ/src/PoldiFitPeaks2D.cpp b/Framework/SINQ/src/PoldiFitPeaks2D.cpp
index 5ace6536c53..dc9755d28fb 100644
--- a/Framework/SINQ/src/PoldiFitPeaks2D.cpp
+++ b/Framework/SINQ/src/PoldiFitPeaks2D.cpp
@@ -546,8 +546,7 @@ Poldi2DFunction_sptr PoldiFitPeaks2D::getFunctionPawley(
"peaks do not have point group.");
}
- std::string crystalSystem =
- getCrystalSystemAsString(pointGroup->crystalSystem());
+ std::string crystalSystem = getCrystalSystemFromPointGroup(pointGroup);
pawleyFunction->setCrystalSystem(crystalSystem);
UnitCell cell = peakCollection->unitCell();
@@ -575,6 +574,35 @@ Poldi2DFunction_sptr PoldiFitPeaks2D::getFunctionPawley(
return mdFunction;
}
+/**
+ * Returns the crystal system for the specified point group
+ *
+ * This function simply uses Geometry::getCrystalSystemAsString(), except when
+ * the crystal system is trigonal but the point group uses hexagonal axes. In
+ * that case this function returns the string for PointGroup::Hexagonal.
+ *
+ * @param pointGroup :: The point group for which to find the crystal system
+ * @return The crystal system for the point group
+ */
+std::string PoldiFitPeaks2D::getCrystalSystemFromPointGroup(
+ const PointGroup_sptr &pointGroup) const {
+ if (!pointGroup) {
+ throw std::invalid_argument(
+ "Cannot return crystal system for null PointGroup.");
+ }
+
+ PointGroup::CrystalSystem crystalSystem = pointGroup->crystalSystem();
+
+ if (crystalSystem == PointGroup::Trigonal) {
+ if (pointGroup->getCoordinateSystem() ==
+ Group::CoordinateSystem::Hexagonal) {
+ return getCrystalSystemAsString(PointGroup::Hexagonal);
+ }
+ }
+
+ return getCrystalSystemAsString(crystalSystem);
+}
+
/**
* Tries to refine the initial cell using the supplied peaks
*
diff --git a/Framework/SINQ/test/PoldiFitPeaks2DTest.h b/Framework/SINQ/test/PoldiFitPeaks2DTest.h
index da95dd91414..724daf8254a 100644
--- a/Framework/SINQ/test/PoldiFitPeaks2DTest.h
+++ b/Framework/SINQ/test/PoldiFitPeaks2DTest.h
@@ -433,6 +433,40 @@ public:
TS_ASSERT_EQUALS(refinedCell, "5 5 5 90 90 90");
}
+ void testGetCrystalSystemFromPointGroup() {
+ TestablePoldiFitPeaks2D alg;
+
+ auto pgCubic = PointGroupFactory::Instance().createPointGroup("m-3m");
+ TS_ASSERT_EQUALS(alg.getCrystalSystemFromPointGroup(pgCubic), "Cubic");
+
+ auto pgTetra = PointGroupFactory::Instance().createPointGroup("4/mmm");
+ TS_ASSERT_EQUALS(alg.getCrystalSystemFromPointGroup(pgTetra), "Tetragonal");
+
+ auto pgOrtho = PointGroupFactory::Instance().createPointGroup("mmm");
+ TS_ASSERT_EQUALS(alg.getCrystalSystemFromPointGroup(pgOrtho),
+ "Orthorhombic");
+
+ auto pgMono = PointGroupFactory::Instance().createPointGroup("2/m");
+ TS_ASSERT_EQUALS(alg.getCrystalSystemFromPointGroup(pgMono), "Monoclinic");
+
+ auto pgTric = PointGroupFactory::Instance().createPointGroup("-1");
+ TS_ASSERT_EQUALS(alg.getCrystalSystemFromPointGroup(pgTric), "Triclinic");
+
+ auto pgHex = PointGroupFactory::Instance().createPointGroup("6/mmm");
+ TS_ASSERT_EQUALS(alg.getCrystalSystemFromPointGroup(pgHex), "Hexagonal");
+
+ auto pgTrigRh = PointGroupFactory::Instance().createPointGroup("-3m r");
+ TS_ASSERT_EQUALS(alg.getCrystalSystemFromPointGroup(pgTrigRh), "Trigonal");
+
+ auto pgTrigHex = PointGroupFactory::Instance().createPointGroup("-3m");
+ TS_ASSERT_EQUALS(alg.getCrystalSystemFromPointGroup(pgTrigHex),
+ "Hexagonal");
+
+ PointGroup_sptr invalid;
+ TS_ASSERT_THROWS(alg.getCrystalSystemFromPointGroup(invalid),
+ std::invalid_argument);
+ }
+
private:
PoldiInstrumentAdapter_sptr m_instrument;
PoldiTimeTransformer_sptr m_timeTransformer;
@@ -449,11 +483,10 @@ private:
strm << "Error in Peak " << i << ": " << peak->intensity().value()
<< " != " << referencePeak->intensity().value();
- TSM_ASSERT_DELTA(
- strm.str().c_str(),
- fabs(1.0 -
- peak->intensity().value() / referencePeak->intensity().value()),
- 0.0, relativePrecision);
+ TSM_ASSERT_DELTA(strm.str().c_str(),
+ fabs(1.0 - peak->intensity().value() /
+ referencePeak->intensity().value()),
+ 0.0, relativePrecision);
}
}
--
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