From 285ff1dbcc3450d38b8b6a00f81c3cf03db8764b Mon Sep 17 00:00:00 2001
From: Michael Wedel <michael.wedel@psi.ch>
Date: Mon, 8 Jun 2015 17:03:33 +0200
Subject: [PATCH] Refs #12749. Using reduced translation vector in reflection
conditions
---
.../Crystal/SymmetryOperation.h | 5 +-
.../src/Crystal/SymmetryElementFactory.cpp | 26 +-------
.../src/Crystal/SymmetryOperation.cpp | 62 +++++++++++++++----
.../test/SymmetryElementFactoryTest.h | 5 ++
.../Geometry/test/SymmetryOperationTest.h | 15 +++++
5 files changed, 74 insertions(+), 39 deletions(-)
diff --git a/Code/Mantid/Framework/Geometry/inc/MantidGeometry/Crystal/SymmetryOperation.h b/Code/Mantid/Framework/Geometry/inc/MantidGeometry/Crystal/SymmetryOperation.h
index b89acd6824f..fdb10b8f6c0 100644
--- a/Code/Mantid/Framework/Geometry/inc/MantidGeometry/Crystal/SymmetryOperation.h
+++ b/Code/Mantid/Framework/Geometry/inc/MantidGeometry/Crystal/SymmetryOperation.h
@@ -129,7 +129,7 @@ public:
const Kernel::IntMatrix &matrix() const;
const V3R &vector() const;
- V3R reducedVector() const;
+ const V3R &reducedVector() const;
size_t order() const;
std::string identifier() const;
@@ -163,11 +163,14 @@ protected:
void init(const Kernel::IntMatrix &matrix, const V3R &vector);
size_t getOrderFromMatrix(const Kernel::IntMatrix &matrix) const;
+ V3R getReducedVector(const Kernel::IntMatrix &matrix,
+ const V3R &vector) const;
size_t m_order;
Kernel::IntMatrix m_matrix;
Kernel::IntMatrix m_inverseMatrix;
V3R m_vector;
+ V3R m_reducedVector;
std::string m_identifier;
};
diff --git a/Code/Mantid/Framework/Geometry/src/Crystal/SymmetryElementFactory.cpp b/Code/Mantid/Framework/Geometry/src/Crystal/SymmetryElementFactory.cpp
index bca48f4c68e..6c98097cca3 100644
--- a/Code/Mantid/Framework/Geometry/src/Crystal/SymmetryElementFactory.cpp
+++ b/Code/Mantid/Framework/Geometry/src/Crystal/SymmetryElementFactory.cpp
@@ -56,31 +56,7 @@ bool SymmetryElementInversionGenerator::canProcess(
return operation.matrix() == inversionMatrix;
}
-/**
- * @brief SymmetryElementWithAxisGenerator::determineTranslation
- *
- * According to ITA, 11.2, the translation component of a symmetry operation
- * can be termined with the following algorithm. First, a matrix \f$W\f$ is
- * calculated using the symmetry operation \f$S\f$ and its powers up to its
- * order \f$k\f$, adding the matrices of the resulting operations:
- *
- * \f[
- * W = W_1(S^0) + W_2(S^1) + \dots + W_k(S^{k-1})
- * \f]
- *
- * The translation vector is then calculation from the vector \f$w\f$ of the
- * operation:
- *
- * \f[
- * t = \frac{1}{k}\cdot (W \times w)
- * \f]
- *
- * For operations which do not have translation components, this algorithm
- * returns a 0-vector.
- *
- * @param operation :: Symmetry operation, possibly with translation vector.
- * @return Translation vector.
- */
+/// Returns the reduced vector of the operation.
V3R SymmetryElementWithAxisGenerator::determineTranslation(
const SymmetryOperation &operation) const {
return operation.reducedVector();
diff --git a/Code/Mantid/Framework/Geometry/src/Crystal/SymmetryOperation.cpp b/Code/Mantid/Framework/Geometry/src/Crystal/SymmetryOperation.cpp
index 2aa2da30741..86b49b05879 100644
--- a/Code/Mantid/Framework/Geometry/src/Crystal/SymmetryOperation.cpp
+++ b/Code/Mantid/Framework/Geometry/src/Crystal/SymmetryOperation.cpp
@@ -11,7 +11,7 @@ namespace Geometry {
SymmetryOperation::SymmetryOperation()
: m_order(1), m_matrix(Kernel::IntMatrix(3, 3, true)),
m_inverseMatrix(Kernel::IntMatrix(3, 3, true)), m_vector(),
- m_identifier() {
+ m_reducedVector(), m_identifier() {
m_identifier = SymmetryOperationSymbolParser::getNormalizedIdentifier(
m_matrix, m_vector);
}
@@ -44,7 +44,8 @@ SymmetryOperation::SymmetryOperation(const Kernel::IntMatrix &matrix,
SymmetryOperation::SymmetryOperation(const SymmetryOperation &other)
: m_order(other.m_order), m_matrix(other.m_matrix),
m_inverseMatrix(other.m_inverseMatrix), m_vector(other.m_vector),
- m_identifier(other.m_identifier) {}
+ m_reducedVector(other.m_reducedVector), m_identifier(other.m_identifier) {
+}
/// Assignment operator
SymmetryOperation &SymmetryOperation::
@@ -53,6 +54,7 @@ operator=(const SymmetryOperation &other) {
m_matrix = other.m_matrix;
m_inverseMatrix = other.m_inverseMatrix;
m_vector = other.m_vector;
+ m_reducedVector = other.m_reducedVector;
m_identifier = other.m_identifier;
return *this;
@@ -69,10 +71,11 @@ void SymmetryOperation::init(const Kernel::IntMatrix &matrix,
m_inverseMatrix = m_inverseMatrix.Transpose();
m_vector = getWrappedVector(vector);
-
m_order = getOrderFromMatrix(m_matrix);
m_identifier = SymmetryOperationSymbolParser::getNormalizedIdentifier(
m_matrix, m_vector);
+
+ m_reducedVector = getReducedVector(m_matrix, m_vector);
}
/// Returns a const reference to the internally stored matrix
@@ -81,16 +84,31 @@ const Kernel::IntMatrix &SymmetryOperation::matrix() const { return m_matrix; }
/// Returns a const reference to the internall stored vector
const V3R &SymmetryOperation::vector() const { return m_vector; }
-V3R SymmetryOperation::reducedVector() const {
- Kernel::IntMatrix translationMatrix(3, 3, false);
-
- for (size_t i = 0; i < order(); ++i) {
- translationMatrix += ((*this) ^ i).matrix();
- }
-
- return (translationMatrix * m_vector) *
- RationalNumber(1, static_cast<int>(order()));
-}
+/**
+ * @brief SymmetryOperation::reducedVector
+ *
+ * According to ITA, 11.2, the translation component of a symmetry operation
+ * can be termined with the following algorithm. First, a matrix \f$W\f$ is
+ * calculated using the symmetry operation \f$S\f$ and its powers up to its
+ * order \f$k\f$, adding the matrices of the resulting operations:
+ *
+ * \f[
+ * W = W_1(S^0) + W_2(S^1) + \dots + W_k(S^{k-1})
+ * \f]
+ *
+ * The translation vector is then calculation from the vector \f$w\f$ of the
+ * operation:
+ *
+ * \f[
+ * t = \frac{1}{k}\cdot (W \times w)
+ * \f]
+ *
+ * For operations which do not have translation components, this algorithm
+ * returns a 0-vector.
+ *
+ * @return Translation vector.
+ */
+const V3R &SymmetryOperation::reducedVector() const { return m_reducedVector; }
/**
* Returns the order of the symmetry operation
@@ -242,6 +260,24 @@ SymmetryOperation::getOrderFromMatrix(const Kernel::IntMatrix &matrix) const {
throw std::runtime_error("There is something wrong with supplied matrix.");
}
+V3R SymmetryOperation::getReducedVector(const Kernel::IntMatrix &matrix,
+ const V3R &vector) const {
+ Kernel::IntMatrix translationMatrix(3, 3, false);
+
+ for (size_t i = 0; i < order(); ++i) {
+ Kernel::IntMatrix tempMatrix(3, 3, true);
+
+ for (size_t j = 0; j < i; ++j) {
+ tempMatrix *= matrix;
+ }
+
+ translationMatrix += tempMatrix;
+ }
+
+ return (translationMatrix * vector) *
+ RationalNumber(1, static_cast<int>(order()));
+}
+
/**
* Wraps a V3R to the interval (0, 1]
*
diff --git a/Code/Mantid/Framework/Geometry/test/SymmetryElementFactoryTest.h b/Code/Mantid/Framework/Geometry/test/SymmetryElementFactoryTest.h
index 35991f81e70..74a8017f832 100644
--- a/Code/Mantid/Framework/Geometry/test/SymmetryElementFactoryTest.h
+++ b/Code/Mantid/Framework/Geometry/test/SymmetryElementFactoryTest.h
@@ -199,6 +199,11 @@ public:
V3R glideVectorC = V3R(0, 0, 1) / 2;
SymmetryOperation glidePlaneC("x,-y,z+1/2");
TS_ASSERT_EQUALS(generator.determineTranslation(glidePlaneC), glideVectorC);
+
+ V3R screwVectorThreeFourth = V3R(3, 0, 0) / 4;
+ SymmetryOperation fourThreeScrewAxis("x+3/4,-z+3/4,y+1/4");
+ TS_ASSERT_EQUALS(generator.determineTranslation(fourThreeScrewAxis),
+ screwVectorThreeFourth);
}
void testSymmetryElementRotationDetermineRotationSense() {
diff --git a/Code/Mantid/Framework/Geometry/test/SymmetryOperationTest.h b/Code/Mantid/Framework/Geometry/test/SymmetryOperationTest.h
index 6eb759f2bea..79c338cd527 100644
--- a/Code/Mantid/Framework/Geometry/test/SymmetryOperationTest.h
+++ b/Code/Mantid/Framework/Geometry/test/SymmetryOperationTest.h
@@ -260,6 +260,21 @@ public:
}
+ void testReducedVector()
+ {
+ SymmetryOperation fourThreeScrewAxis("x+3/4,-z+3/4,y+1/4");
+ TS_ASSERT_EQUALS(fourThreeScrewAxis.reducedVector(), V3R(3, 0, 0) / 4);
+
+ SymmetryOperation glidePlaneC("x,-y,z+1/2");
+ TS_ASSERT_EQUALS(glidePlaneC.reducedVector(), V3R(0, 0, 1) / 2);
+
+ SymmetryOperation noTranslation("-x,-y,-z");
+ TS_ASSERT_EQUALS(noTranslation.reducedVector(), V3R(0, 0, 0));
+
+ SymmetryOperation noTranslationShifted("-x+1/8,-y+1/8,-z+1/8");
+ TS_ASSERT_EQUALS(noTranslationShifted.reducedVector(), V3R(0, 0, 0));
+ }
+
void testPower()
{
SymmetryOperation mirror("x,-y,z");
--
GitLab