Instances of this class represent information about reduced cell types including the transformation required to transform the reduced cell to a conventional cell. More...

#include <ReducedCell.h>

Public Types
enum	{ NUM_CELL_TYPES = 44 }

Public Member Functions
std::string	GetCellType () const
	Get the cell type of this form. More...

std::string	GetCentering () const
	Get centering assigned to this form. More...

size_t	GetFormNum () const
	Get the form number used to construct this form. More...

Kernel::DblMatrix	GetTransformation ()
	Return the transformation to map the reduced cell to the conventional cell, as listed in Table 2, if the form number is between 1 and 44. More...

	ReducedCell (size_t form_num=0, double a=1, double b=1, double c=1, double alpha=90, double beta=90, double gamma=90)
	Construct a ReducedCell object representing the specified row of Table 2 for a reduced cell with the specified lattice parameters, if the form number is between 1 and 44 inclusive. More...

double	WeightedDistance (const ReducedCell &other) const
	Get the maximum absolute weighted difference between the scalars for the specifed ReducedCellInfo object and this ReducedCellInfo. More...

Static Public Member Functions
static const std::string	C_CENTERED ()

static const std::string	CUBIC ()

static const std::string	F_CENTERED ()

static const std::string	HEXAGONAL ()

static const std::string	I_CENTERED ()

static const std::string	MONOCLINIC ()

static const std::string	NONE ()

static const std::string	ORTHORHOMBIC ()

static const std::string	P_CENTERED ()

static const std::string	R_CENTERED ()

static const std::string	RHOMBOHEDRAL ()

static const std::string	TETRAGONAL ()

static const std::string	TRICLINIC ()

Private Member Functions
void	foot_note_b (double a_a, double a_c)
	Adjust tranform and centering according to foot note b of the paper. More...

void	foot_note_c (double b_b, double b_c)
	Adjust tranform and centering according to foot note c of the paper. More...

void	foot_note_d (double c_c, double b_c)
	Adjust tranform and centering according to foot note d of the paper. More...

void	foot_note_e (double a_a, double c_c, double a_c)
	Adjust tranform and centering according to foot note e of the paper. More...

void	foot_note_f (double b_b, double c_c, double b_c)
	Adjust tranform and centering according to foot note f of the paper. More...

void	init (size_t f_num, double a_a, double b_b, double c_c, double b_c, double a_c, double a_b)
	Initialize all private data to represent one row of Table 2, for the row specified by the form number and for the given lattice parameters. More...

std::vector< double >	norm_vals (const ReducedCell &info) const
	Get list of six values, related to the six scalars, but adjusted so that changes in these values represent changes of positions of the lattice corners of approximately the same magnitude. More...

void	premultiply (size_t index)
	Adjust the tranformation for this reduced cell by premultiplying by modification transform 0 or 1. More...

Private Attributes
std::string	cell_type

std::string	centering

size_t	form_num

double	scalars [6]

Kernel::DblMatrix	transform

Detailed Description

Instances of this class represent information about reduced cell types including the transformation required to transform the reduced cell to a conventional cell.

Essentially, each instance of this class represents one row of information from Table 2 in the paper: "Lattice Symmetry and Identification -- The Fundamental Role of Reduced Cells in Materials Characterization", Alan D. Mighell, Vol. 106, Number 6, Nov-Dec 2001, Journal of Research of the National Institute of Standards and Technology. This class is a direct port of the ISAW class ReducedCellInfo.

Author: Dennis Mikkelson

Date: 2012-01-02

Definition at line 32 of file ReducedCell.h.

Member Enumeration Documentation

◆ anonymous enum

anonymous enum

Enumerator
NUM_CELL_TYPES

Definition at line 48 of file ReducedCell.h.

Constructor & Destructor Documentation

◆ ReducedCell()

Mantid::Geometry::ReducedCell::ReducedCell	(	size_t	form_num = `0`,
		double	a = `1`,
		double	b = `1`,
		double	c = `1`,
		double	alpha = `90`,
		double	beta = `90`,
		double	gamma = `90`
	)

Construct a ReducedCell object representing the specified row of Table 2 for a reduced cell with the specified lattice parameters, if the form number is between 1 and 44 inclusive.

If the form number is specified to be zero, the scalar values will be calculated according to the column headers for Table 2, for comparison purposes.

Parameters

form_num	The row number from Table 2, that specifies the reduced form number.
a	Real space unit cell length "a".
b	Real space unit cell length "b".
c	Real space unit cell length "c".
alpha	Resl space unit cell angle "alpha", in degrees.
beta	Resl space unit cell angle "beta", in degrees.
gamma	Resl space unit cell angle "gamma", in degrees.

Definition at line 220 of file ReducedCell.cpp.

References form_num, and init().

Member Function Documentation

◆ C_CENTERED()

static const std::string Mantid::Geometry::ReducedCell::C_CENTERED ( )

inlinestatic

Definition at line 63 of file ReducedCell.h.

Referenced by foot_note_e(), foot_note_f(), and Mantid::Crystal::SelectCellOfType::init().

◆ CUBIC()

static const std::string Mantid::Geometry::ReducedCell::CUBIC ( )

inlinestatic

Definition at line 52 of file ReducedCell.h.

Referenced by Mantid::Crystal::OptimizeLatticeForCellType::init(), and Mantid::Crystal::SelectCellOfType::init().

◆ F_CENTERED()

static const std::string Mantid::Geometry::ReducedCell::F_CENTERED ( )

inlinestatic

Definition at line 61 of file ReducedCell.h.

Referenced by Mantid::Crystal::SelectCellOfType::init().

◆ foot_note_b()

void Mantid::Geometry::ReducedCell::foot_note_b	(	double	a_a,
		double	a_c
	)

private

Adjust tranform and centering according to foot note b of the paper.

Definition at line 537 of file ReducedCell.cpp.

References centering, fabs, I_CENTERED(), and premultiply().

Referenced by init().

◆ foot_note_c()

void Mantid::Geometry::ReducedCell::foot_note_c	(	double	b_b,
		double	b_c
	)

private

Adjust tranform and centering according to foot note c of the paper.

Definition at line 548 of file ReducedCell.cpp.

References centering, fabs, I_CENTERED(), and premultiply().

Referenced by init().

◆ foot_note_d()

void Mantid::Geometry::ReducedCell::foot_note_d	(	double	c_c,
		double	b_c
	)

private

Adjust tranform and centering according to foot note d of the paper.

Definition at line 559 of file ReducedCell.cpp.

References centering, fabs, I_CENTERED(), and premultiply().

Referenced by init().

◆ foot_note_e()

void Mantid::Geometry::ReducedCell::foot_note_e	(	double	a_a,
		double	c_c,
		double	a_c
	)

private

Adjust tranform and centering according to foot note e of the paper.

Definition at line 570 of file ReducedCell.cpp.

References C_CENTERED(), centering, fabs, and premultiply().

Referenced by init().

◆ foot_note_f()

void Mantid::Geometry::ReducedCell::foot_note_f	(	double	b_b,
		double	c_c,
		double	b_c
	)

private

Adjust tranform and centering according to foot note f of the paper.

Definition at line 581 of file ReducedCell.cpp.

References C_CENTERED(), centering, fabs, and premultiply().

Referenced by init().

◆ GetCellType()

std::string Mantid::Geometry::ReducedCell::GetCellType ( ) const

Get the cell type of this form.

Definition at line 610 of file ReducedCell.cpp.

References cell_type.

Referenced by Mantid::Geometry::ScalarUtils::GetCellsUBOnly(), and Mantid::Geometry::ConventionalCell::init().

◆ GetCentering()

std::string Mantid::Geometry::ReducedCell::GetCentering ( ) const

Get centering assigned to this form.

NOTE: This might be different from the requested cell type, since sometimes the centering is changed. See the foot notes to Table 2 in the paper for details.

Definition at line 617 of file ReducedCell.cpp.

References centering.

Referenced by Mantid::Geometry::ScalarUtils::GetCellsUBOnly(), and Mantid::Geometry::ConventionalCell::init().

◆ GetFormNum()

size_t Mantid::Geometry::ReducedCell::GetFormNum ( ) const

Get the form number used to construct this form.

Definition at line 605 of file ReducedCell.cpp.

References form_num.

◆ GetTransformation()

Kernel::DblMatrix Mantid::Geometry::ReducedCell::GetTransformation ( )

Return the transformation to map the reduced cell to the conventional cell, as listed in Table 2, if the form number is between 1 and 44.

If the form number is 0, this returns the identity transformation.

Returns: The transformation.

Definition at line 680 of file ReducedCell.cpp.

References transform.

Referenced by Mantid::Geometry::ConventionalCell::init().

◆ HEXAGONAL()

static const std::string Mantid::Geometry::ReducedCell::HEXAGONAL ( )

inlinestatic

Definition at line 53 of file ReducedCell.h.

Referenced by Mantid::Crystal::OptimizeLatticeForCellType::init(), Mantid::Crystal::SelectCellOfType::init(), and Mantid::Geometry::ConventionalCell::init().

◆ I_CENTERED()

static const std::string Mantid::Geometry::ReducedCell::I_CENTERED ( )

inlinestatic

Definition at line 62 of file ReducedCell.h.

Referenced by foot_note_b(), foot_note_c(), foot_note_d(), and Mantid::Crystal::SelectCellOfType::init().

◆ init()

void Mantid::Geometry::ReducedCell::init	(	size_t	f_num,
		double	a_a,
		double	b_b,
		double	c_c,
		double	b_c,
		double	a_c,
		double	a_b
	)

private

Initialize all private data to represent one row of Table 2, for the row specified by the form number and for the given lattice parameters.

The form number must be between 1 and 44 to represent an actual row of the table and must be 0 to represent the column header scalars, for comparison purposes.

Definition at line 242 of file ReducedCell.cpp.

References cell_type, Mantid::Geometry::center_types, centering, fabs, foot_note_b(), foot_note_c(), foot_note_d(), foot_note_e(), foot_note_f(), form_num, Mantid::Geometry::lattice_types, NUM_CELL_TYPES, scalars, transform, Mantid::Geometry::transforms, and value.

Referenced by ReducedCell().

◆ MONOCLINIC()

static const std::string Mantid::Geometry::ReducedCell::MONOCLINIC ( )

inlinestatic

Definition at line 57 of file ReducedCell.h.

Referenced by Mantid::Crystal::OptimizeLatticeForCellType::init(), and Mantid::Crystal::SelectCellOfType::init().

◆ NONE()

static const std::string Mantid::Geometry::ReducedCell::NONE ( )

inlinestatic

Definition at line 51 of file ReducedCell.h.

◆ norm_vals()

std::vector< double > Mantid::Geometry::ReducedCell::norm_vals ( const ReducedCell & info ) const

private

Get list of six values, related to the six scalars, but adjusted so that changes in these values represent changes of positions of the lattice corners of approximately the same magnitude.

This is useful when comparing how close the lattice for one cell is to the lattice for another cell.

Definition at line 652 of file ReducedCell.cpp.

References scalars.

Referenced by WeightedDistance().

◆ ORTHORHOMBIC()

static const std::string Mantid::Geometry::ReducedCell::ORTHORHOMBIC ( )

inlinestatic

Definition at line 56 of file ReducedCell.h.

Referenced by Mantid::Crystal::OptimizeLatticeForCellType::init(), and Mantid::Crystal::SelectCellOfType::init().

◆ P_CENTERED()

static const std::string Mantid::Geometry::ReducedCell::P_CENTERED ( )

inlinestatic

Definition at line 64 of file ReducedCell.h.

Referenced by Mantid::Crystal::SelectCellOfType::init().

◆ premultiply()

void Mantid::Geometry::ReducedCell::premultiply ( size_t index )

private

Adjust the tranformation for this reduced cell by premultiplying by modification transform 0 or 1.

Definition at line 593 of file ReducedCell.cpp.

References index, transform, and Mantid::Geometry::transform_modifier.

Referenced by foot_note_b(), foot_note_c(), foot_note_d(), foot_note_e(), and foot_note_f().

◆ R_CENTERED()

static const std::string Mantid::Geometry::ReducedCell::R_CENTERED ( )

inlinestatic

Definition at line 65 of file ReducedCell.h.

Referenced by Mantid::Crystal::SelectCellOfType::init().

◆ RHOMBOHEDRAL()

static const std::string Mantid::Geometry::ReducedCell::RHOMBOHEDRAL ( )

inlinestatic

Definition at line 54 of file ReducedCell.h.

Referenced by Mantid::Crystal::OptimizeLatticeForCellType::init(), Mantid::Crystal::SelectCellOfType::init(), and Mantid::Geometry::ConventionalCell::init().

◆ TETRAGONAL()

static const std::string Mantid::Geometry::ReducedCell::TETRAGONAL ( )

inlinestatic

Definition at line 55 of file ReducedCell.h.

Referenced by Mantid::Crystal::OptimizeLatticeForCellType::init(), Mantid::Crystal::SelectCellOfType::init(), and Mantid::Geometry::ConventionalCell::init().

◆ TRICLINIC()

static const std::string Mantid::Geometry::ReducedCell::TRICLINIC ( )

inlinestatic

Definition at line 58 of file ReducedCell.h.

Referenced by Mantid::Geometry::ScalarUtils::GetCellBestError(), Mantid::Crystal::OptimizeLatticeForCellType::init(), and Mantid::Crystal::SelectCellOfType::init().

◆ WeightedDistance()

double Mantid::Geometry::ReducedCell::WeightedDistance ( const ReducedCell & other ) const

Get the maximum absolute weighted difference between the scalars for the specifed ReducedCellInfo object and this ReducedCellInfo.

A fairly complicated weighting is used to make the effect of a difference in cell edge length on lattice corner positions is comparable to the effect of a difference in the angles.

Parameters

other The ReducedCellInfo object to compare with the current object.

Returns: The maximum absolute difference between the scalars.

Definition at line 631 of file ReducedCell.cpp.

References fabs, and norm_vals().

Referenced by Mantid::Geometry::ScalarUtils::GetCellForForm(), and Mantid::Geometry::ConventionalCell::init().

Member Data Documentation

◆ cell_type

std::string Mantid::Geometry::ReducedCell::cell_type

private

Definition at line 80 of file ReducedCell.h.

Referenced by GetCellType(), and init().

◆ centering

std::string Mantid::Geometry::ReducedCell::centering

private

Definition at line 81 of file ReducedCell.h.

Referenced by foot_note_b(), foot_note_c(), foot_note_d(), foot_note_e(), foot_note_f(), GetCentering(), and init().

◆ form_num

size_t Mantid::Geometry::ReducedCell::form_num

private

Definition at line 77 of file ReducedCell.h.

Referenced by GetFormNum(), init(), and ReducedCell().

◆ scalars

double Mantid::Geometry::ReducedCell::scalars[6]

private

Definition at line 78 of file ReducedCell.h.

Referenced by init(), and norm_vals().

◆ transform

Kernel::DblMatrix Mantid::Geometry::ReducedCell::transform

private

Definition at line 79 of file ReducedCell.h.

Referenced by GetTransformation(), init(), and premultiply().

The documentation for this class was generated from the following files:

Framework/Geometry/inc/MantidGeometry/Crystal/ReducedCell.h
Framework/Geometry/src/Crystal/ReducedCell.cpp

Public Types

Public Member Functions

Static Public Member Functions

Private Member Functions

Private Attributes

Detailed Description

Member Enumeration Documentation

◆ anonymous enum

Constructor & Destructor Documentation

◆ ReducedCell()

Member Function Documentation

◆ C_CENTERED()

◆ CUBIC()

◆ F_CENTERED()

◆ foot_note_b()

◆ foot_note_c()

◆ foot_note_d()

◆ foot_note_e()

◆ foot_note_f()

◆ GetCellType()

◆ GetCentering()

◆ GetFormNum()

◆ GetTransformation()

◆ HEXAGONAL()

◆ I_CENTERED()

◆ init()

◆ MONOCLINIC()

◆ NONE()

◆ norm_vals()

◆ ORTHORHOMBIC()

◆ P_CENTERED()

◆ premultiply()

◆ R_CENTERED()

◆ RHOMBOHEDRAL()

◆ TETRAGONAL()

◆ TRICLINIC()

◆ WeightedDistance()

Member Data Documentation

◆ cell_type

◆ centering

◆ form_num

◆ scalars

◆ transform