From 556d2d9b4e6ba0656f3a289d277a30a7cded10d6 Mon Sep 17 00:00:00 2001
From: Michael Wedel <michael.wedel@psi.ch>
Date: Sun, 1 Mar 2015 20:40:00 +0100
Subject: [PATCH] Refs #11006. Removing comments, performance improvements.
---
.../inc/MantidGeometry/Crystal/PointGroup.h | 245 ++-------
.../Geometry/src/Crystal/PointGroup.cpp | 496 +-----------------
2 files changed, 75 insertions(+), 666 deletions(-)
diff --git a/Code/Mantid/Framework/Geometry/inc/MantidGeometry/Crystal/PointGroup.h b/Code/Mantid/Framework/Geometry/inc/MantidGeometry/Crystal/PointGroup.h
index 41764989be2..95bd02cb2d4 100644
--- a/Code/Mantid/Framework/Geometry/inc/MantidGeometry/Crystal/PointGroup.h
+++ b/Code/Mantid/Framework/Geometry/inc/MantidGeometry/Crystal/PointGroup.h
@@ -16,6 +16,46 @@
namespace Mantid {
namespace Geometry {
+
+class MANTID_GEOMETRY_DLL IndexPermutation {
+public:
+ IndexPermutation(const Kernel::IntMatrix &matrix) : m_factors() {
+ for (size_t i = 0; i < matrix.numRows(); ++i) {
+ m_factors.push_back(IndexSum(i, matrix[i]));
+ }
+ }
+
+ Kernel::V3D getPermutation(const Kernel::V3D &hkl) const {
+ Kernel::V3D hklPrime(0, 0, 0);
+ for (auto it = m_factors.begin(); it != m_factors.end(); ++it) {
+ hklPrime[(*it).getIndex()] = (*it).transformed(hkl);
+ }
+
+ return hklPrime;
+ }
+
+private:
+ class IndexSum {
+ public:
+ IndexSum(size_t index, const int *matrixRow)
+ : m_index(index), m_f1(static_cast<double>(matrixRow[0])),
+ m_f2(static_cast<double>(matrixRow[1])),
+ m_f3(static_cast<double>(matrixRow[2])) {}
+
+ size_t getIndex() const { return m_index; }
+
+ double transformed(const Kernel::V3D &hkl) const {
+ return m_f1 * hkl[0] + m_f2 * hkl[1] + m_f3 * hkl[2];
+ }
+
+ private:
+ size_t m_index;
+ double m_f1, m_f2, m_f3;
+ };
+
+ std::vector<IndexSum> m_factors;
+};
+
/** A class containing the Point Groups for a crystal.
*
* @author Vickie Lynch
@@ -48,220 +88,27 @@ public:
CrystalSystem crystalSystem() const { return Cubic; }
/// Return true if the hkls are in same group
- bool isEquivalent(const Kernel::V3D &hkl,
- const Kernel::V3D &hkl2) const;
+ bool isEquivalent(const Kernel::V3D &hkl, const Kernel::V3D &hkl2) const;
/// Returns a vector with all equivalent hkls
std::vector<Kernel::V3D> getEquivalents(const Kernel::V3D &hkl) const;
/// Returns the same hkl for all equivalent hkls
Kernel::V3D getReflectionFamily(const Kernel::V3D &hkl) const;
- void init() { }
protected:
bool groupHasNoTranslations(const Group &group) const;
- std::set<Kernel::V3D> getEquivalentSet(const Kernel::V3D &hkl) const;
-
- std::string m_symbolHM;
- std::string m_name;
-};
-
-//------------------------------------------------------------------------
-/** -1 (Triclinic) PointGroup
-class MANTID_GEOMETRY_DLL PointGroupLaue1 : public PointGroup {
-public:
- PointGroupLaue1();
- /// Name of the point group
- virtual std::string getName() const;
- /// Return true if the hkls are equivalent.
- virtual bool isEquivalent(const Kernel::V3D &hkl,
- const Kernel::V3D &hkl2) const;
- virtual PointGroup::CrystalSystem crystalSystem() const;
-
- virtual void init();
-};
-
-//------------------------------------------------------------------------
-/** 1 2/m 1 (Monoclinic, unique axis b) PointGroup
-class MANTID_GEOMETRY_DLL PointGroupLaue2 : public PointGroup {
-public:
- PointGroupLaue2();
- /// Name of the point group
- virtual std::string getName() const;
- /// Return true if the hkls are equivalent.
- virtual bool isEquivalent(const Kernel::V3D &hkl,
- const Kernel::V3D &hkl2) const;
- virtual PointGroup::CrystalSystem crystalSystem() const;
-
- virtual void init();
-};
-
-//------------------------------------------------------------------------
-/** 1 1 2/m (Monoclinic, unique axis c) PointGroup
-class MANTID_GEOMETRY_DLL PointGroupLaue3 : public PointGroup {
-public:
- PointGroupLaue3();
- /// Name of the point group
- virtual std::string getName() const;
- /// Return true if the hkls are equivalent.
- virtual bool isEquivalent(const Kernel::V3D &hkl,
- const Kernel::V3D &hkl2) const;
- virtual PointGroup::CrystalSystem crystalSystem() const;
-
- virtual void init();
-};
-
-//------------------------------------------------------------------------
-/** mmm (Orthorombic) PointGroup
-class MANTID_GEOMETRY_DLL PointGroupLaue4 : public PointGroup {
-public:
- PointGroupLaue4();
- /// Name of the point group
- virtual std::string getName() const;
- /// Return true if the hkls are equivalent.
- virtual bool isEquivalent(const Kernel::V3D &hkl,
- const Kernel::V3D &hkl2) const;
- virtual PointGroup::CrystalSystem crystalSystem() const;
-
- virtual void init();
-};
-
-//------------------------------------------------------------------------
-/** 4/m (Tetragonal) PointGroup
-class MANTID_GEOMETRY_DLL PointGroupLaue5 : public PointGroup {
-public:
- PointGroupLaue5();
- /// Name of the point group
- virtual std::string getName() const;
- /// Return true if the hkls are equivalent.
- virtual bool isEquivalent(const Kernel::V3D &hkl,
- const Kernel::V3D &hkl2) const;
- virtual PointGroup::CrystalSystem crystalSystem() const;
-
- virtual void init();
-};
-
-//------------------------------------------------------------------------
-/** 4/mmm (Tetragonal) PointGroup
-class MANTID_GEOMETRY_DLL PointGroupLaue6 : public PointGroup {
-public:
- PointGroupLaue6();
- /// Name of the point group
- virtual std::string getName() const;
- /// Return true if the hkls are equivalent.
- virtual bool isEquivalent(const Kernel::V3D &hkl,
- const Kernel::V3D &hkl2) const;
- virtual PointGroup::CrystalSystem crystalSystem() const;
-
- virtual void init();
-};
-
-//------------------------------------------------------------------------
-/** -3 (Trigonal - Hexagonal) PointGroup
-class MANTID_GEOMETRY_DLL PointGroupLaue7 : public PointGroup {
-public:
- PointGroupLaue7();
- /// Name of the point group
- virtual std::string getName() const;
- /// Return true if the hkls are equivalent.
- virtual bool isEquivalent(const Kernel::V3D &hkl,
- const Kernel::V3D &hkl2) const;
- virtual PointGroup::CrystalSystem crystalSystem() const;
-
- virtual void init();
-};
-
-//------------------------------------------------------------------------
-/** -3m1 (Trigonal - Rhombohedral) PointGroup
-class MANTID_GEOMETRY_DLL PointGroupLaue8 : public PointGroup {
-public:
- PointGroupLaue8();
- /// Name of the point group
- virtual std::string getName() const;
- /// Return true if the hkls are equivalent.
- virtual bool isEquivalent(const Kernel::V3D &hkl,
- const Kernel::V3D &hkl2) const;
- virtual PointGroup::CrystalSystem crystalSystem() const;
-
- virtual void init();
-};
-
-//------------------------------------------------------------------------
-/** -31m (Trigonal - Rhombohedral) PointGroup
-class MANTID_GEOMETRY_DLL PointGroupLaue9 : public PointGroup {
-public:
- PointGroupLaue9();
- /// Name of the point group
- virtual std::string getName() const;
- /// Return true if the hkls are equivalent.
- virtual bool isEquivalent(const Kernel::V3D &hkl,
- const Kernel::V3D &hkl2) const;
- virtual PointGroup::CrystalSystem crystalSystem() const;
-
- virtual void init();
-};
-
-//------------------------------------------------------------------------
-/** 6/m (Hexagonal) PointGroup
-class MANTID_GEOMETRY_DLL PointGroupLaue10 : public PointGroup {
-public:
- PointGroupLaue10();
- /// Name of the point group
- virtual std::string getName() const;
- /// Return true if the hkls are equivalent.
- virtual bool isEquivalent(const Kernel::V3D &hkl,
- const Kernel::V3D &hkl2) const;
- virtual PointGroup::CrystalSystem crystalSystem() const;
-
- virtual void init();
-};
-
-//------------------------------------------------------------------------
-/** 6/mmm (Hexagonal) PointGroup
-class MANTID_GEOMETRY_DLL PointGroupLaue11 : public PointGroup {
-public:
- PointGroupLaue11();
- /// Name of the point group
- virtual std::string getName() const;
- /// Return true if the hkls are equivalent.
- virtual bool isEquivalent(const Kernel::V3D &hkl,
- const Kernel::V3D &hkl2) const;
- virtual PointGroup::CrystalSystem crystalSystem() const;
+ std::vector<Kernel::V3D> getEquivalentSet(const Kernel::V3D &hkl) const;
- virtual void init();
-};
+ void createPermutationsFromOperations();
-//------------------------------------------------------------------------
-/** m-3 (Cubic) PointGroup
-class MANTID_GEOMETRY_DLL PointGroupLaue12 : public PointGroup {
-public:
- PointGroupLaue12();
- /// Name of the point group
- virtual std::string getName() const;
- /// Return true if the hkls are equivalent.
- virtual bool isEquivalent(const Kernel::V3D &hkl,
- const Kernel::V3D &hkl2) const;
- virtual PointGroup::CrystalSystem crystalSystem() const;
+ std::vector<IndexPermutation> m_permutations;
- virtual void init();
+ std::string m_symbolHM;
+ std::string m_name;
};
-//------------------------------------------------------------------------
-/** m-3m (Cubic) PointGroup
-class MANTID_GEOMETRY_DLL PointGroupLaue13 : public PointGroup {
-public:
- PointGroupLaue13();
- /// Name of the point group
- virtual std::string getName() const;
- /// Return true if the hkls are equivalent.
- virtual bool isEquivalent(const Kernel::V3D &hkl,
- const Kernel::V3D &hkl2) const;
- virtual PointGroup::CrystalSystem crystalSystem() const;
-
- virtual void init();
-};
-*/
/// Shared pointer to a PointGroup
typedef boost::shared_ptr<PointGroup> PointGroup_sptr;
diff --git a/Code/Mantid/Framework/Geometry/src/Crystal/PointGroup.cpp b/Code/Mantid/Framework/Geometry/src/Crystal/PointGroup.cpp
index dabf4f13f8c..b046d585823 100644
--- a/Code/Mantid/Framework/Geometry/src/Crystal/PointGroup.cpp
+++ b/Code/Mantid/Framework/Geometry/src/Crystal/PointGroup.cpp
@@ -30,9 +30,9 @@ using Kernel::IntMatrix;
* @return :: std::vector containing all equivalent hkls.
*/
std::vector<V3D> PointGroup::getEquivalents(const V3D &hkl) const {
- std::set<V3D> equivalents = getEquivalentSet(hkl);
+ return getEquivalentSet(hkl);
- return std::vector<V3D>(equivalents.rbegin(), equivalents.rend());
+ // return std::vector<V3D>(equivalents.rbegin(), equivalents.rend());
}
/**
@@ -67,14 +67,21 @@ bool PointGroup::groupHasNoTranslations(const Group &group) const {
/// Protected constructor - can not be used directly.
PointGroup::PointGroup(const std::string &symbolHM, const Group &group,
const std::string &name)
- : Group(group), m_symbolHM(symbolHM), m_name(name) {}
+ : Group(group), m_permutations(), m_symbolHM(symbolHM), m_name(name) {
+ createPermutationsFromOperations();
+}
PointGroup::PointGroup(const PointGroup &other)
- : Group(other), m_symbolHM(other.m_symbolHM), m_name(other.m_name) {}
+ : Group(other), m_permutations(), m_symbolHM(other.m_symbolHM),
+ m_name(other.m_name) {
+ createPermutationsFromOperations();
+}
PointGroup &PointGroup::operator=(const PointGroup &other) {
Group::operator=(other);
+ createPermutationsFromOperations();
+
m_symbolHM = other.m_symbolHM;
m_name = other.m_name;
@@ -86,9 +93,10 @@ std::string PointGroup::getSymbol() const { return m_symbolHM; }
bool PointGroup::isEquivalent(const Kernel::V3D &hkl,
const Kernel::V3D &hkl2) const {
- std::set<V3D> hklEquivalents = getEquivalentSet(hkl);
+ std::vector<V3D> hklEquivalents = getEquivalentSet(hkl);
- return (hklEquivalents.find(hkl2) != hklEquivalents.end());
+ return (std::find(hklEquivalents.begin(), hklEquivalents.end(), hkl2) !=
+ hklEquivalents.end());
}
/**
@@ -105,462 +113,31 @@ bool PointGroup::isEquivalent(const Kernel::V3D &hkl,
* @param hkl :: Arbitrary hkl
* @return :: set of hkls.
*/
-std::set<V3D> PointGroup::getEquivalentSet(const Kernel::V3D &hkl) const {
- std::set<V3D> equivalents;
-
- const std::vector<SymmetryOperation> &symmetryOperations =
- getSymmetryOperations();
+std::vector<V3D> PointGroup::getEquivalentSet(const Kernel::V3D &hkl) const {
+ std::vector<V3D> equivalents;
+ equivalents.reserve(m_permutations.size());
- for (auto op = symmetryOperations.begin(); op != symmetryOperations.end();
- ++op) {
- equivalents.insert((*op) * hkl);
+ for (auto op = m_permutations.begin(); op != m_permutations.end(); ++op) {
+ equivalents.push_back((*op).getPermutation(hkl));
}
- return equivalents;
-}
-
-/*
-PointGroupLaue1::PointGroupLaue1() : PointGroup("-1") {}
-
-std::string PointGroupLaue1::getName() const { return "-1 (Triclinic)"; }
-
-bool PointGroupLaue1::isEquivalent(const V3D &hkl, const V3D &hkl2) const {
- double h = hkl[0];
- double k = hkl[1];
- double l = hkl[2];
-
- return (hkl2 == V3D(h, k, l)) || (hkl2 == V3D(-h, -k, -l));
-}
-
-PointGroup::CrystalSystem PointGroupLaue1::crystalSystem() const {
- return Triclinic;
-}
-
-void PointGroupLaue1::init() {
- std::vector<SymmetryOperation> generatingSymmetryOperations;
- generatingSymmetryOperations.push_back(
- SymmetryOperationFactory::Instance().createSymOp("-x,-y,-z"));
-
- setSymmetryOperations(generatingSymmetryOperations);
-}
-
-PointGroupLaue2::PointGroupLaue2() : PointGroup("2/m") {}
-
-std::string PointGroupLaue2::getName() const {
- return "1 2/m 1 (Monoclinic, unique axis b)";
-}
-
-bool PointGroupLaue2::isEquivalent(const V3D &hkl, const V3D &hkl2) const {
- double h = hkl[0];
- double k = hkl[1];
- double l = hkl[2];
-
- return (hkl2 == V3D(h, k, l)) || (hkl2 == V3D(-h, -k, -l)) ||
- (hkl2 == V3D(-h, k, -l)) || (hkl2 == V3D(h, -k, l));
-}
-
-PointGroup::CrystalSystem PointGroupLaue2::crystalSystem() const {
- return Monoclinic;
-}
-
-void PointGroupLaue2::init() {
- std::vector<SymmetryOperation> generatingSymmetryOperations;
- generatingSymmetryOperations.push_back(
- SymmetryOperationFactory::Instance().createSymOp("-x,y,-z"));
- generatingSymmetryOperations.push_back(
- SymmetryOperationFactory::Instance().createSymOp("x,-y,z"));
-
- setSymmetryOperations(generatingSymmetryOperations);
-}
-
-PointGroupLaue3::PointGroupLaue3() : PointGroup("112/m") {}
-
-std::string PointGroupLaue3::getName() const {
- return "1 1 2/m (Monoclinic, unique axis c)";
-}
-
-bool PointGroupLaue3::isEquivalent(const V3D &hkl, const V3D &hkl2) const {
- double h = hkl[0];
- double k = hkl[1];
- double l = hkl[2];
-
- return (hkl2 == V3D(h, k, l)) || (hkl2 == V3D(-h, -k, l)) ||
- (hkl2 == V3D(-h, -k, -l)) || (hkl2 == V3D(h, k, -l));
-}
-
-PointGroup::CrystalSystem PointGroupLaue3::crystalSystem() const {
- return Monoclinic;
-}
-
-void PointGroupLaue3::init() {
- std::vector<SymmetryOperation> generatingSymmetryOperations;
- generatingSymmetryOperations.push_back(
- SymmetryOperationFactory::Instance().createSymOp("-x,-y,z"));
- generatingSymmetryOperations.push_back(
- SymmetryOperationFactory::Instance().createSymOp("x,y,-z"));
-
- setSymmetryOperations(generatingSymmetryOperations);
-}
-
-PointGroupLaue4::PointGroupLaue4() : PointGroup("mmm") {}
-
-std::string PointGroupLaue4::getName() const { return "mmm (Orthorombic)"; }
-
-bool PointGroupLaue4::isEquivalent(const V3D &hkl, const V3D &hkl2) const {
- double h = hkl[0];
- double k = hkl[1];
- double l = hkl[2];
-
- return (hkl2 == V3D(h, k, l)) || (hkl2 == V3D(-h, -k, l)) ||
- (hkl2 == V3D(-h, k, -l)) || (hkl2 == V3D(h, -k, -l)) ||
- (hkl2 == V3D(-h, -k, -l)) || (hkl2 == V3D(h, k, -l)) ||
- (hkl2 == V3D(h, -k, l)) || (hkl2 == V3D(-h, k, l));
-}
-
-PointGroup::CrystalSystem PointGroupLaue4::crystalSystem() const {
- return Orthorhombic;
-}
-
-void PointGroupLaue4::init() {
- std::vector<SymmetryOperation> generatingSymmetryOperations;
- generatingSymmetryOperations.push_back(
- SymmetryOperationFactory::Instance().createSymOp("x,-y,-z"));
- generatingSymmetryOperations.push_back(
- SymmetryOperationFactory::Instance().createSymOp("-x,y,-z"));
- generatingSymmetryOperations.push_back(
- SymmetryOperationFactory::Instance().createSymOp("x,y,-z"));
-
- setSymmetryOperations(generatingSymmetryOperations);
-}
-
-PointGroupLaue5::PointGroupLaue5() : PointGroup("4/m") {}
-
-std::string PointGroupLaue5::getName() const { return "4/m (Tetragonal)"; }
-
-bool PointGroupLaue5::isEquivalent(const V3D &hkl, const V3D &hkl2) const {
- double h = hkl[0];
- double k = hkl[1];
- double l = hkl[2];
-
- return (hkl2 == V3D(h, k, l)) || (hkl2 == V3D(-h, -k, l)) ||
- (hkl2 == V3D(-k, h, l)) || (hkl2 == V3D(k, -h, l)) ||
- (hkl2 == V3D(-h, -k, -l)) || (hkl2 == V3D(h, k, -l)) ||
- (hkl2 == V3D(k, -h, -l)) || (hkl2 == V3D(-k, h, -l));
-}
-
-PointGroup::CrystalSystem PointGroupLaue5::crystalSystem() const {
- return Tetragonal;
-}
-
-void PointGroupLaue5::init() {
- std::vector<SymmetryOperation> generatingSymmetryOperations;
- generatingSymmetryOperations.push_back(
- SymmetryOperationFactory::Instance().createSymOp("-y,x,z"));
- generatingSymmetryOperations.push_back(
- SymmetryOperationFactory::Instance().createSymOp("x,y,-z"));
-
- setSymmetryOperations(generatingSymmetryOperations);
-}
-
-PointGroupLaue6::PointGroupLaue6() : PointGroup("4/mmm") {}
-
-std::string PointGroupLaue6::getName() const { return "4/mmm (Tetragonal)"; }
-
-bool PointGroupLaue6::isEquivalent(const V3D &hkl, const V3D &hkl2) const {
- double h = hkl[0];
- double k = hkl[1];
- double l = hkl[2];
-
- return (hkl2 == V3D(h, k, l)) || (hkl2 == V3D(-h, -k, l)) ||
- (hkl2 == V3D(-k, h, l)) || (hkl2 == V3D(k, -h, l)) ||
- (hkl2 == V3D(-h, k, -l)) || (hkl2 == V3D(h, -k, -l)) ||
- (hkl2 == V3D(k, h, -l)) || (hkl2 == V3D(-k, -h, -l)) ||
- (hkl2 == V3D(-h, -k, -l)) || (hkl2 == V3D(h, k, -l)) ||
- (hkl2 == V3D(k, -h, -l)) || (hkl2 == V3D(-k, h, -l)) ||
- (hkl2 == V3D(h, -k, l)) || (hkl2 == V3D(-h, k, l)) ||
- (hkl2 == V3D(-k, -h, l)) || (hkl2 == V3D(k, h, l));
-}
-
-PointGroup::CrystalSystem PointGroupLaue6::crystalSystem() const {
- return Tetragonal;
-}
-
-void PointGroupLaue6::init() {
- std::vector<SymmetryOperation> generatingSymmetryOperations;
- generatingSymmetryOperations.push_back(
- SymmetryOperationFactory::Instance().createSymOp("-y,x,z"));
- generatingSymmetryOperations.push_back(
- SymmetryOperationFactory::Instance().createSymOp("x,y,-z"));
- generatingSymmetryOperations.push_back(
- SymmetryOperationFactory::Instance().createSymOp("x,-y,-z"));
-
- setSymmetryOperations(generatingSymmetryOperations);
-}
-
-PointGroupLaue7::PointGroupLaue7() : PointGroup("-3") {}
-
-std::string PointGroupLaue7::getName() const {
- return "-3 (Trigonal - Hexagonal)";
-}
-
-bool PointGroupLaue7::isEquivalent(const V3D &hkl, const V3D &hkl2) const {
- double h = hkl[0];
- double k = hkl[1];
- double l = hkl[2];
-
- return (hkl2 == V3D(h, k, l)) || (hkl2 == V3D(-k, h - k, l)) ||
- (hkl2 == V3D(-h + k, -h, l)) || (hkl2 == V3D(-h, -k, -l)) ||
- (hkl2 == V3D(k, -h + k, -l)) || (hkl2 == V3D(h - k, h, -l));
-}
-
-PointGroup::CrystalSystem PointGroupLaue7::crystalSystem() const {
- return Trigonal;
-}
-
-void PointGroupLaue7::init() {
- std::vector<SymmetryOperation> generatingSymmetryOperations;
- generatingSymmetryOperations.push_back(
- SymmetryOperationFactory::Instance().createSymOp("-y,x-y,z"));
- generatingSymmetryOperations.push_back(
- SymmetryOperationFactory::Instance().createSymOp("-x,-y,-z"));
-
- setSymmetryOperations(generatingSymmetryOperations);
-}
-
-PointGroupLaue8::PointGroupLaue8() : PointGroup("-3m1") {}
-
-std::string PointGroupLaue8::getName() const {
- return "-3m1 (Trigonal - Rhombohedral)";
-}
-
-bool PointGroupLaue8::isEquivalent(const V3D &hkl, const V3D &hkl2) const {
- double h = hkl[0];
- double k = hkl[1];
- double l = hkl[2];
-
- return (hkl2 == V3D(h, k, l)) || (hkl2 == V3D(-k, h - k, l)) ||
- (hkl2 == V3D(-h + k, -h, l)) || (hkl2 == V3D(-k, -h, -l)) ||
- (hkl2 == V3D(-h + k, k, -l)) || (hkl2 == V3D(h, h - k, -l)) ||
- (hkl2 == V3D(-h, -k, -l)) || (hkl2 == V3D(k, -h + k, -l)) ||
- (hkl2 == V3D(h - k, h, -l)) || (hkl2 == V3D(k, h, l)) ||
- (hkl2 == V3D(h - k, -k, l)) || (hkl2 == V3D(-h, -h + k, l));
-}
-
-PointGroup::CrystalSystem PointGroupLaue8::crystalSystem() const {
- return Trigonal;
-}
-
-void PointGroupLaue8::init() {
- std::vector<SymmetryOperation> generatingSymmetryOperations;
- generatingSymmetryOperations.push_back(
- SymmetryOperationFactory::Instance().createSymOp("-y,x-y,z"));
- generatingSymmetryOperations.push_back(
- SymmetryOperationFactory::Instance().createSymOp("-x,-y,-z"));
- generatingSymmetryOperations.push_back(
- SymmetryOperationFactory::Instance().createSymOp("-x,y-x,z"));
-
- setSymmetryOperations(generatingSymmetryOperations);
-}
-
-PointGroupLaue9::PointGroupLaue9() : PointGroup("-31m") {}
-
-std::string PointGroupLaue9::getName() const {
- return "-31m (Trigonal - Rhombohedral)";
-}
-
-bool PointGroupLaue9::isEquivalent(const V3D &hkl, const V3D &hkl2) const {
- double h = hkl[0];
- double k = hkl[1];
- double l = hkl[2];
-
- return (hkl2 == V3D(h, k, l)) || (hkl2 == V3D(-k, h - k, l)) ||
- (hkl2 == V3D(-h + k, -h, l)) || (hkl2 == V3D(-k, -h, -l)) ||
- (hkl2 == V3D(-h + k, k, -l)) || (hkl2 == V3D(h, h - k, -l)) ||
- (hkl2 == V3D(-h, -k, -l)) || (hkl2 == V3D(k, -h + k, -l)) ||
- (hkl2 == V3D(h - k, h, -l)) || (hkl2 == V3D(k, h, l)) ||
- (hkl2 == V3D(h - k, -k, l)) || (hkl2 == V3D(-h, -h + k, l));
-}
-
-PointGroup::CrystalSystem PointGroupLaue9::crystalSystem() const {
- return Trigonal;
-}
-
-void PointGroupLaue9::init() {
- std::vector<SymmetryOperation> generatingSymmetryOperations;
- generatingSymmetryOperations.push_back(
- SymmetryOperationFactory::Instance().createSymOp("-y,x-y,z"));
- generatingSymmetryOperations.push_back(
- SymmetryOperationFactory::Instance().createSymOp("-x,-y,-z"));
- generatingSymmetryOperations.push_back(
- SymmetryOperationFactory::Instance().createSymOp("-x,y-x,z"));
-
- setSymmetryOperations(generatingSymmetryOperations);
-}
-
-PointGroupLaue10::PointGroupLaue10() : PointGroup("6/m") {}
-
-std::string PointGroupLaue10::getName() const { return "6/m (Hexagonal)"; }
+ std::sort(equivalents.begin(), equivalents.end());
-bool PointGroupLaue10::isEquivalent(const V3D &hkl, const V3D &hkl2) const {
- double h = hkl[0];
- double k = hkl[1];
- double l = hkl[2];
+ equivalents.erase(std::unique(equivalents.begin(), equivalents.end()),
+ equivalents.end());
- return (hkl2 == V3D(h, k, l)) || (hkl2 == V3D(-k, h - k, l)) ||
- (hkl2 == V3D(-h + k, -h, l)) || (hkl2 == V3D(-h, -k, l)) ||
- (hkl2 == V3D(k, -h + k, l)) || (hkl2 == V3D(h - k, h, l)) ||
- (hkl2 == V3D(-h, -k, -l)) || (hkl2 == V3D(k, -h + k, -l)) ||
- (hkl2 == V3D(h - k, h, -l)) || (hkl2 == V3D(h, k, -l)) ||
- (hkl2 == V3D(-k, h - k, -l)) || (hkl2 == V3D(-h + k, -h, -l));
-}
-
-PointGroup::CrystalSystem PointGroupLaue10::crystalSystem() const {
- return Hexagonal;
-}
-
-void PointGroupLaue10::init() {
- std::vector<SymmetryOperation> generatingSymmetryOperations;
- generatingSymmetryOperations.push_back(
- SymmetryOperationFactory::Instance().createSymOp("x-y,x,z"));
- generatingSymmetryOperations.push_back(
- SymmetryOperationFactory::Instance().createSymOp("-x,-y,-z"));
-
- setSymmetryOperations(generatingSymmetryOperations);
-}
-
-PointGroupLaue11::PointGroupLaue11() : PointGroup("6/mmm") {}
-
-std::string PointGroupLaue11::getName() const { return "6/mmm (Hexagonal)"; }
-
-bool PointGroupLaue11::isEquivalent(const V3D &hkl, const V3D &hkl2) const {
- double h = hkl[0];
- double k = hkl[1];
- double l = hkl[2];
-
- return (hkl2 == V3D(h, k, l)) || (hkl2 == V3D(-k, h - k, l)) ||
- (hkl2 == V3D(-h + k, -h, l)) || (hkl2 == V3D(-h, -k, l)) ||
- (hkl2 == V3D(k, -h + k, l)) || (hkl2 == V3D(h - k, h, l)) ||
- (hkl2 == V3D(k, h, -l)) || (hkl2 == V3D(h - k, -k, -l)) ||
- (hkl2 == V3D(-h, -h + k, -l)) || (hkl2 == V3D(-k, -h, -l)) ||
- (hkl2 == V3D(-h + k, k, -l)) || (hkl2 == V3D(h, h - k, -l)) ||
- (hkl2 == V3D(-h, -k, -l)) || (hkl2 == V3D(k, -h + k, -l)) ||
- (hkl2 == V3D(h - k, h, -l)) || (hkl2 == V3D(h, k, -l)) ||
- (hkl2 == V3D(-k, h - k, -l)) || (hkl2 == V3D(-h + k, -h, -l)) ||
- (hkl2 == V3D(-k, -h, l)) || (hkl2 == V3D(-h + k, k, l)) ||
- (hkl2 == V3D(h, h - k, l)) || (hkl2 == V3D(k, h, l)) ||
- (hkl2 == V3D(h - k, -k, l)) || (hkl2 == V3D(-h, -h + k, l));
-}
-
-PointGroup::CrystalSystem PointGroupLaue11::crystalSystem() const {
- return Hexagonal;
-}
-
-void PointGroupLaue11::init() {
- std::vector<SymmetryOperation> generatingSymmetryOperations;
- generatingSymmetryOperations.push_back(
- SymmetryOperationFactory::Instance().createSymOp("x-y,x,z"));
- generatingSymmetryOperations.push_back(
- SymmetryOperationFactory::Instance().createSymOp("x-y,-y,-z"));
- generatingSymmetryOperations.push_back(
- SymmetryOperationFactory::Instance().createSymOp("x,y,-z"));
-
- setSymmetryOperations(generatingSymmetryOperations);
-}
-
-PointGroupLaue12::PointGroupLaue12() : PointGroup("m-3") {}
-
-std::string PointGroupLaue12::getName() const { return "m-3 (Cubic)"; }
-
-bool PointGroupLaue12::isEquivalent(const V3D &hkl, const V3D &hkl2) const {
- double h = hkl[0];
- double k = hkl[1];
- double l = hkl[2];
-
- return (hkl2 == V3D(h, k, l)) || (hkl2 == V3D(-h, -k, l)) ||
- (hkl2 == V3D(-h, k, -l)) || (hkl2 == V3D(h, -k, -l)) ||
- (hkl2 == V3D(l, h, k)) || (hkl2 == V3D(l, -h, -k)) ||
- (hkl2 == V3D(-l, -h, k)) || (hkl2 == V3D(-l, h, -k)) ||
- (hkl2 == V3D(k, l, h)) || (hkl2 == V3D(-k, l, -h)) ||
- (hkl2 == V3D(k, -l, -h)) || (hkl2 == V3D(-k, -l, h)) ||
- (hkl2 == V3D(-h, -k, -l)) || (hkl2 == V3D(h, k, -l)) ||
- (hkl2 == V3D(h, -k, l)) || (hkl2 == V3D(-h, k, l)) ||
- (hkl2 == V3D(-l, -h, -k)) || (hkl2 == V3D(-l, h, k)) ||
- (hkl2 == V3D(l, h, -k)) || (hkl2 == V3D(l, -h, k)) ||
- (hkl2 == V3D(-k, -l, -h)) || (hkl2 == V3D(k, -l, h)) ||
- (hkl2 == V3D(-k, l, h)) || (hkl2 == V3D(k, l, -h));
-}
-
-PointGroup::CrystalSystem PointGroupLaue12::crystalSystem() const {
- return Cubic;
-}
-
-void PointGroupLaue12::init() {
- std::vector<SymmetryOperation> generatingSymmetryOperations;
- generatingSymmetryOperations.push_back(
- SymmetryOperationFactory::Instance().createSymOp("z,x,y"));
- generatingSymmetryOperations.push_back(
- SymmetryOperationFactory::Instance().createSymOp("-x,-y,z"));
- generatingSymmetryOperations.push_back(
- SymmetryOperationFactory::Instance().createSymOp("x,-y,z"));
- generatingSymmetryOperations.push_back(
- SymmetryOperationFactory::Instance().createSymOp("-x,-y,-z"));
-
- setSymmetryOperations(generatingSymmetryOperations);
+ return equivalents;
}
-PointGroupLaue13::PointGroupLaue13() : PointGroup("m-3m") {}
-
-std::string PointGroupLaue13::getName() const { return "m-3m (Cubic)"; }
-
-bool PointGroupLaue13::isEquivalent(const V3D &hkl, const V3D &hkl2) const {
- double h = hkl[0];
- double k = hkl[1];
- double l = hkl[2];
-
- return (hkl2 == V3D(h, k, l)) || (hkl2 == V3D(-h, -k, l)) ||
- (hkl2 == V3D(-h, k, -l)) || (hkl2 == V3D(h, -k, -l)) ||
- (hkl2 == V3D(l, h, k)) || (hkl2 == V3D(l, -h, -k)) ||
- (hkl2 == V3D(-l, -h, k)) || (hkl2 == V3D(-l, h, -k)) ||
- (hkl2 == V3D(k, l, h)) || (hkl2 == V3D(-k, l, -h)) ||
- (hkl2 == V3D(k, -l, -h)) || (hkl2 == V3D(-k, -l, h)) ||
- (hkl2 == V3D(k, h, -l)) || (hkl2 == V3D(-k, -h, -l)) ||
- (hkl2 == V3D(k, -h, l)) || (hkl2 == V3D(-k, h, l)) ||
- (hkl2 == V3D(h, l, -k)) || (hkl2 == V3D(-h, l, k)) ||
- (hkl2 == V3D(-h, -l, -k)) || (hkl2 == V3D(h, -l, k)) ||
- (hkl2 == V3D(l, k, -h)) || (hkl2 == V3D(l, -k, h)) ||
- (hkl2 == V3D(-l, k, h)) || (hkl2 == V3D(-l, -k, -h)) ||
- (hkl2 == V3D(-h, -k, -l)) || (hkl2 == V3D(h, k, -l)) ||
- (hkl2 == V3D(h, -k, l)) || (hkl2 == V3D(-h, k, l)) ||
- (hkl2 == V3D(-l, -h, -k)) || (hkl2 == V3D(-l, h, k)) ||
- (hkl2 == V3D(l, h, -k)) || (hkl2 == V3D(l, -h, k)) ||
- (hkl2 == V3D(-k, -l, -h)) || (hkl2 == V3D(k, -l, h)) ||
- (hkl2 == V3D(-k, l, h)) || (hkl2 == V3D(k, l, -h)) ||
- (hkl2 == V3D(-k, -h, l)) || (hkl2 == V3D(k, h, l)) ||
- (hkl2 == V3D(-k, h, -l)) || (hkl2 == V3D(k, -h, -l)) ||
- (hkl2 == V3D(-h, -l, k)) || (hkl2 == V3D(h, -l, -k)) ||
- (hkl2 == V3D(h, l, k)) || (hkl2 == V3D(-h, l, -k)) ||
- (hkl2 == V3D(-l, -k, h)) || (hkl2 == V3D(-l, k, -h)) ||
- (hkl2 == V3D(l, -k, -h)) || (hkl2 == V3D(l, k, h));
-}
+void PointGroup::createPermutationsFromOperations() {
+ m_permutations.clear();
-PointGroup::CrystalSystem PointGroupLaue13::crystalSystem() const {
- return Cubic;
+ const std::vector<SymmetryOperation> &symOps = getSymmetryOperations();
+ for (auto op = symOps.begin(); op != symOps.end(); ++op) {
+ m_permutations.push_back((*op).matrix());
+ }
}
-void PointGroupLaue13::init() {
- std::vector<SymmetryOperation> generatingSymmetryOperations;
- generatingSymmetryOperations.push_back(
- SymmetryOperationFactory::Instance().createSymOp("z,x,y"));
- generatingSymmetryOperations.push_back(
- SymmetryOperationFactory::Instance().createSymOp("-y,x,z"));
- generatingSymmetryOperations.push_back(
- SymmetryOperationFactory::Instance().createSymOp("x,-y,z"));
- generatingSymmetryOperations.push_back(
- SymmetryOperationFactory::Instance().createSymOp("-x,-y,-z"));
-
- setSymmetryOperations(generatingSymmetryOperations);
-}
-*/
/** @return a vector with all possible PointGroup objects */
std::vector<PointGroup_sptr> getAllPointGroups() {
std::vector<std::string> allSymbols =
@@ -585,20 +162,5 @@ PointGroupCrystalSystemMap getPointGroupsByCrystalSystem() {
return map;
}
-/*
-DECLARE_POINTGROUP(PointGroupLaue1)
-DECLARE_POINTGROUP(PointGroupLaue2)
-DECLARE_POINTGROUP(PointGroupLaue3)
-DECLARE_POINTGROUP(PointGroupLaue4)
-DECLARE_POINTGROUP(PointGroupLaue5)
-DECLARE_POINTGROUP(PointGroupLaue6)
-DECLARE_POINTGROUP(PointGroupLaue7)
-DECLARE_POINTGROUP(PointGroupLaue8)
-DECLARE_POINTGROUP(PointGroupLaue9)
-DECLARE_POINTGROUP(PointGroupLaue10)
-DECLARE_POINTGROUP(PointGroupLaue11)
-DECLARE_POINTGROUP(PointGroupLaue12)
-DECLARE_POINTGROUP(PointGroupLaue13)
-*/
} // namespace Mantid
} // namespace Geometry
--
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