From e9c6fd094c836124332a0e0df31e5ed8808221be Mon Sep 17 00:00:00 2001
From: Michael Wedel <michael.wedel@esss.se>
Date: Wed, 8 Mar 2017 07:45:21 +0100
Subject: [PATCH] Refs #19049. Improve PointGroup performance
---
.../inc/MantidGeometry/Crystal/PointGroup.h | 2 +-
Framework/Geometry/src/Crystal/PointGroup.cpp | 34 +++++++++++--------
2 files changed, 20 insertions(+), 16 deletions(-)
diff --git a/Framework/Geometry/inc/MantidGeometry/Crystal/PointGroup.h b/Framework/Geometry/inc/MantidGeometry/Crystal/PointGroup.h
index 9c65a1294ef..d24e34d0112 100644
--- a/Framework/Geometry/inc/MantidGeometry/Crystal/PointGroup.h
+++ b/Framework/Geometry/inc/MantidGeometry/Crystal/PointGroup.h
@@ -63,7 +63,7 @@ public:
Kernel::V3D getReflectionFamily(const Kernel::V3D &hkl) const;
protected:
- std::vector<Kernel::V3D> getEquivalentSet(const Kernel::V3D &hkl) const;
+ std::vector<Kernel::V3D> getAllEquivalents(const Kernel::V3D &hkl) const;
CrystalSystem getCrystalSystemFromGroup() const;
LatticeSystem getLatticeSystemFromCrystalSystemAndGroup(
diff --git a/Framework/Geometry/src/Crystal/PointGroup.cpp b/Framework/Geometry/src/Crystal/PointGroup.cpp
index b5b0bdab0d7..24bfef2362c 100644
--- a/Framework/Geometry/src/Crystal/PointGroup.cpp
+++ b/Framework/Geometry/src/Crystal/PointGroup.cpp
@@ -31,7 +31,14 @@ using Kernel::IntMatrix;
* @return :: std::vector containing all equivalent hkls.
*/
std::vector<V3D> PointGroup::getEquivalents(const V3D &hkl) const {
- return getEquivalentSet(hkl);
+ auto equivalents = getAllEquivalents(hkl);
+
+ std::sort(equivalents.begin(), equivalents.end(), std::greater<V3D>());
+
+ equivalents.erase(std::unique(equivalents.begin(), equivalents.end()),
+ equivalents.end());
+
+ return equivalents;
}
/**
@@ -48,7 +55,9 @@ std::vector<V3D> PointGroup::getEquivalents(const V3D &hkl) const {
* @return :: hkl specific to a family of index-triplets
*/
V3D PointGroup::getReflectionFamily(const Kernel::V3D &hkl) const {
- return *getEquivalentSet(hkl).begin();
+ auto equivalents = getAllEquivalents(hkl);
+
+ return *std::max_element(equivalents.begin(), equivalents.end());
}
/// Protected constructor - can not be used directly.
@@ -65,9 +74,9 @@ std::string PointGroup::getSymbol() const { return m_symbolHM; }
bool PointGroup::isEquivalent(const Kernel::V3D &hkl,
const Kernel::V3D &hkl2) const {
- std::vector<V3D> hklEquivalents = getEquivalentSet(hkl);
+ auto hklEquivalents = getAllEquivalents(hkl);
- return (std::find(hklEquivalents.begin(), hklEquivalents.end(), hkl2) !=
+ return (std::find(hklEquivalents.cbegin(), hklEquivalents.cend(), hkl2) !=
hklEquivalents.end());
}
@@ -75,29 +84,24 @@ bool PointGroup::isEquivalent(const Kernel::V3D &hkl,
* Generates a set of hkls
*
* This method applies all transformation matrices to the supplied hkl and puts
- * it into a set, which is returned in the end. Using a set ensures that each
- * hkl occurs once and only once. This set is the set of equivalent hkls,
- * specific to a concrete point group.
+ * them into a vector, which is returned in the end. For special reflections
+ * such as 100 or 110 or 111, the vector may contain duplicates that need to
+ * be filtered out.
*
* The symmetry operations need to be set prior to calling this method by a call
* to PointGroup::setTransformationMatrices.
*
* @param hkl :: Arbitrary hkl
- * @return :: set of hkls.
+ * @return :: vector of hkls.
*/
-std::vector<V3D> PointGroup::getEquivalentSet(const Kernel::V3D &hkl) const {
+std::vector<V3D> PointGroup::getAllEquivalents(const Kernel::V3D &hkl) const {
std::vector<V3D> equivalents;
equivalents.reserve(m_allOperations.size());
for (const auto &operation : m_allOperations) {
- equivalents.push_back(operation.transformHKL(hkl));
+ equivalents.emplace_back(operation.transformHKL(hkl));
}
- std::sort(equivalents.begin(), equivalents.end(), std::greater<V3D>());
-
- equivalents.erase(std::unique(equivalents.begin(), equivalents.end()),
- equivalents.end());
-
return equivalents;
}
--
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