StructureFactorCalculatorSummation. More...

#include <StructureFactorCalculatorSummation.h>

Inheritance diagram for Mantid::Geometry::StructureFactorCalculatorSummation:

Public Member Functions
StructureFactor	getF (const Kernel::V3D &hkl) const override
	Returns the structure factor obtained from the stored scatterers. More...

	StructureFactorCalculatorSummation ()

Public Member Functions inherited from Mantid::Geometry::StructureFactorCalculator
virtual StructureFactor	getF (const Kernel::V3D &hkl) const =0
	In implementations this method should return the structure factor for the specified HKL. More...

virtual std::vector< StructureFactor >	getFs (const std::vector< Kernel::V3D > &hkls) const
	Returns structure factors for each HKL in the container. More...

virtual double	getFSquared (const Kernel::V3D &hkl) const
	Returns F^2 for the given HKL, calling StructureFactorCalculator::getF(). More...

virtual std::vector< double >	getFsSquared (const std::vector< Kernel::V3D > &hkls) const
	Returns structure factors for each HKL in the container. More...

void	setCrystalStructure (const CrystalStructure &crystalStructure)
	Sets the crystal structure for which to calculate structure factors. More...

virtual	~StructureFactorCalculator ()=default

Protected Member Functions
void	crystalStructureSetHook (const CrystalStructure &crystalStructure) override
	Calls updateUnitCellScatterers() to rebuild the complete list of scatterers. More...

std::string	getV3DasString (const Kernel::V3D &point) const
	Return V3D as string without losing precision. More...

void	updateUnitCellScatterers (const CrystalStructure &crystalStructure)
	Rebuilds the internal list of scatterers. More...

virtual void	crystalStructureSetHook (const CrystalStructure &crystalStructure)
	This function is called from StructureFactorCalculator::setCrystalStructure() and can be overriden to perform additional actions. More...

Protected Attributes
CompositeBraggScatterer_sptr	m_unitCellScatterers

Detailed Description

StructureFactorCalculatorSummation.

This implementation of StructureFactorCalculator uses the summation method provided by BraggScatterer and its sub-classes. It obtains all scatterers in the unit cell by combining the space group and the scatterers located in the asymmetric unit (both taken from CrystalStructure) and stores them.

@author Michael Wedel, ESS
@date 05/09/2015

Definition at line 25 of file StructureFactorCalculatorSummation.h.

Constructor & Destructor Documentation

◆ StructureFactorCalculatorSummation()

Mantid::Geometry::StructureFactorCalculatorSummation::StructureFactorCalculatorSummation ( )

Definition at line 16 of file StructureFactorCalculatorSummation.cpp.

References Mantid::DataObjects::create().

Member Function Documentation

◆ crystalStructureSetHook()

void Mantid::Geometry::StructureFactorCalculatorSummation::crystalStructureSetHook ( const CrystalStructure & crystalStructure )

overrideprotectedvirtual

Calls updateUnitCellScatterers() to rebuild the complete list of scatterers.

Reimplemented from Mantid::Geometry::StructureFactorCalculator.

Definition at line 25 of file StructureFactorCalculatorSummation.cpp.

References updateUnitCellScatterers().

◆ getF()

StructureFactor Mantid::Geometry::StructureFactorCalculatorSummation::getF ( const Kernel::V3D & hkl ) const

overridevirtual

Returns the structure factor obtained from the stored scatterers.

Implements Mantid::Geometry::StructureFactorCalculator.

Definition at line 20 of file StructureFactorCalculatorSummation.cpp.

References m_unitCellScatterers.

◆ getV3DasString()

std::string Mantid::Geometry::StructureFactorCalculatorSummation::getV3DasString ( const Kernel::V3D & point ) const

protected

Return V3D as string without losing precision.

Definition at line 69 of file StructureFactorCalculatorSummation.cpp.

Referenced by updateUnitCellScatterers().

◆ updateUnitCellScatterers()

void Mantid::Geometry::StructureFactorCalculatorSummation::updateUnitCellScatterers ( const CrystalStructure & crystalStructure )

protected

Rebuilds the internal list of scatterers.

This method extracts two items from the supplied CrystalStructure object, the list of scatterers in the asymmetric unit and the space group. Then it generates all equivalent positions and creates a complete list of scatterers.

Parameters

crystalStructure :: CrystalStructure for structure factor calculation.

Definition at line 38 of file StructureFactorCalculatorSummation.cpp.

References Mantid::Geometry::CrystalStructure::getScatterers(), getV3DasString(), m_unitCellScatterers, position, and Mantid::Geometry::CrystalStructure::spaceGroup().

Referenced by crystalStructureSetHook().