/**
 * 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.
 *
 * @param identifier :: Symbol representing a symmetry operation
 * @return Kernel::IntMatrix and V3R, representing the symmetry operation.
 */
std::pair<Kernel::IntMatrix, V3R>
SymmetryOperationSymbolParser::parseIdentifier(const std::string &identifier) {
  MatrixVectorPair<int, V3R> pair = parseMatrixVectorPair<int>(identifier);

  verifyMatrix(pair.getMatrix());

  return std::make_pair(pair.getMatrix(), pair.getVector());
}
/**
 * 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.
 *
 * @param identifier :: Symbol representing a symmetry operation
 * @return Kernel::IntMatrix and V3R, representing the symmetry operation.
 */
MatrixVectorPair<int, V3R>
SymmetryOperationSymbolParser::parseIdentifier(const std::string &identifier) {
  MatrixVectorPair<int, V3R> pair = parseMatrixVectorPair<int>(identifier);

  verifyMatrix(pair.getMatrix());

  return pair;
}
/**
 * Transforms the operation using the internally stored SymmetryOperation.
 *
 * This method returns the transformed symmetry operation, using the
 * following relation:
 *
 *  S' = O^-1 * S * O
 *
 * Where O is the internally stored operation.
 *
 * @param operation :: SymmetryOperation to transform.
 * @return Transformed symmetry operation.
 */
SymmetryOperation GroupTransformation::transformOperation(
    const SymmetryOperation &operation) const {
  MatrixVectorPair<double, V3R> op =
      m_inversePair *
      MatrixVectorPair<double, V3R>(convertMatrix<double>(operation.matrix()),
                                    operation.vector()) *
      m_matrixVectorPair;

  return SymmetryOperation(op.getMatrix(), op.getVector());
}
Пример #4
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/// Returns the inverse of the symmetry operation.
SymmetryOperation SymmetryOperation::inverse() const {
  MatrixVectorPair<int, V3R> inverse = m_matrixVectorPair.getInverse();

  return SymmetryOperation(inverse.getMatrix(), inverse.getVector());
}
Пример #5
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/**
 * Multiplication operator for combining symmetry operations
 *
 * This operator constructs from S1 (this) and S2 (other) a new symmetry
 *operation SymOp' with
 *
 *      SymOp'(M', v')
 *
 * where
 *      M' = M1 * M2
 *
 * and
 *      v' = (M1 * v2) + v1
 *
 * and the components of v' are on the interval (0, 1].
 *
 * @param operand
 * @return
 */
SymmetryOperation SymmetryOperation::
operator*(const SymmetryOperation &operand) const {
  MatrixVectorPair<int, V3R> result =
      m_matrixVectorPair * operand.m_matrixVectorPair;
  return SymmetryOperation(result.getMatrix(), result.getVector());
}
/// Returns a Jones faithful representation of the symmetry operation
/// characterized by the supplied matrix/column pair.
std::string SymmetryOperationSymbolParser::getNormalizedIdentifier(
    const MatrixVectorPair<int, V3R> &data) {
  return getNormalizedIdentifier(data.getMatrix(), data.getVector());
}