This is a parser for symmetry operation symbols in the Jones faithful representation. More...

#include <SymmetryOperationSymbolParser.h>

Static Public Member Functions
static std::string	getNormalizedIdentifier (const Kernel::IntMatrix &matrix, const V3R &vector)
	Returns the Jones faithful representation of a symmetry operation. More...

static std::string	getNormalizedIdentifier (const MatrixVectorPair< int, V3R > &data)
	Returns a Jones faithful representation of the symmetry operation characterized by the supplied matrix/column pair. More...

static MatrixVectorPair< int, V3R >	parseIdentifier (const std::string &identifier)
	Tries to parse the given symbol. More...

Protected Member Functions
	SymmetryOperationSymbolParser ()=default

Static Protected Member Functions
static bool	isValidMatrixRow (const int *element, size_t columnNumber)
	Checks if there are either 1 or 2 zeros in a given matrix row and all non-zero elements are 1 or -1. More...

static void	verifyMatrix (const Kernel::IntMatrix &matrix)
	Verify that the matrix does not contain elements with abs(element) > 1 and has an acceptable number of non-zero elements. More...

Detailed Description

This is a parser for symmetry operation symbols in the Jones faithful representation.

It creates matrix and a vector component from the given symbol. First an example with no translational component, the inversion:

-x,-y,-z

Parsing this symbol returns the following matrix/vector pair:

 Matrix    Vector
-1  0  0     0
 0 -1  0     0
 0  0 -1     0

Translational components, as required for screw axes and glide planes are given as rational numbers, such as in this 2_1 screw axis around z:

-x,-y,z+1/2

Which returns the following matrix/vector pair:

 Matrix    Vector
-1  0  0     0
 0 -1  0     0
 0  0  1    1/2

From these components, a SymmetryOperation object can be constructed. See the documentation for SymmetryOperation and SymmetryOperationFactory.

Author: Michael Wedel, Paul Scherrer Institut - SINQ

Date: 30/09/2014

Definition at line 52 of file SymmetryOperationSymbolParser.h.

Constructor & Destructor Documentation

◆ SymmetryOperationSymbolParser()

Mantid::Geometry::SymmetryOperationSymbolParser::SymmetryOperationSymbolParser ( )

protecteddefault

Member Function Documentation

◆ getNormalizedIdentifier() [1/2]

std::string Mantid::Geometry::SymmetryOperationSymbolParser::getNormalizedIdentifier	(	const Kernel::IntMatrix &	matrix,
		const V3R &	vector
	)

static

Returns the Jones faithful representation of a symmetry operation.

This method generates a Jones faithful string for the given matrix and vector. The string is generated bases on some rules:

No spaces: 'x + 1/2' -> 'x+1/2'
Matrix components occur before vector components: '1/2+x' -> 'x+1/2'
No leading '+' signs: '+x' -> 'x'
If more than one matrix element is present, they are ordered x, y, z: 'y-x' -> '-x+y'

If the matrix is not 3x3, an std::runtime_error exception is thrown.

Parameters

matrix
vector

Returns

Definition at line 85 of file SymmetryOperationSymbolParser.cpp.

References Mantid::Kernel::Matrix< T >::numCols(), and Mantid::Kernel::Matrix< T >::numRows().

◆ getNormalizedIdentifier() [2/2]

std::string Mantid::Geometry::SymmetryOperationSymbolParser::getNormalizedIdentifier ( const MatrixVectorPair< int, V3R > & data )

static

Returns a Jones faithful representation of the symmetry operation characterized by the supplied matrix/column pair.

Definition at line 59 of file SymmetryOperationSymbolParser.cpp.

References Mantid::Geometry::MatrixVectorPair< MatrixNumericType, VectorType >::getMatrix(), getNormalizedIdentifier(), and Mantid::Geometry::MatrixVectorPair< MatrixNumericType, VectorType >::getVector().

Referenced by getNormalizedIdentifier(), Mantid::Geometry::SymmetryOperation::init(), and Mantid::Geometry::SymmetryOperation::SymmetryOperation().

◆ isValidMatrixRow()

bool Mantid::Geometry::SymmetryOperationSymbolParser::isValidMatrixRow	(	const int *	element,
		size_t	columnNumber
	)

staticprotected

Checks if there are either 1 or 2 zeros in a given matrix row and all non-zero elements are 1 or -1.

Definition at line 130 of file SymmetryOperationSymbolParser.cpp.

Referenced by verifyMatrix().

◆ parseIdentifier()

MatrixVectorPair< int, V3R > Mantid::Geometry::SymmetryOperationSymbolParser::parseIdentifier ( const std::string & identifier )

static

Tries to parse the given symbol.

This method tries to parse a given symbol and returns the matrix/vector pair resulting from the parsing process. It takes a string representing a symmetry operation in the format: x+a/b, -y-c/d, e/f-z where x, y and z are the literals 'x', 'y' and 'z', while a-f are integers, representing rational numbers. The latter don't need to be present, a string "x,y,z" is valid. Leading plus-signs may be included if desired, so that "+x,+y,+z" is also valid.

If there is a problem, a Kernel::Exception::ParseError exception is thrown.

See also SymmetryOperationSymbolParser::getNormalizedIdentifier, which performs the opposite operation.

Parameters

identifier :: Symbol representing a symmetry operation