CASM::xtal::UnitCell Class Reference

#include <UnitCellCoord.hh>

Inheritance diagram for CASM::xtal::UnitCell:

Detailed Description

Unit Cell Indices.

• Integer vector to represent a particular unit cell using multiples of the unit cell vectors
• Is a Eigen::Vector3i.

Definition at line 34 of file UnitCellCoord.hh.

Public Member Functions
	UnitCell (void)
template<typename OtherDerived >
	UnitCell (const Eigen::MatrixBase< OtherDerived > &integral_coordinate)
	Construct from integral fractional values, relative to the tiling unit. More...
	UnitCell (Index a, Index b, Index c)
Coordinate	coordinate (const Lattice &tiling_unit) const
UnitCell	reset_tiling_unit (const Lattice &current_tiling_unit, const Lattice &new_tiling_unit) const
	Finds a new UnitCell with values relative to the given tiling unit. More...
template<typename OtherDerived >
UnitCell &	operator= (const Eigen::MatrixBase< OtherDerived > &other)
bool	operator< (const UnitCell &B) const
	Compare UnitCell. More...

Static Public Member Functions
static UnitCell	from_coordinate (Coordinate const &lattice_point)
	Convert lattice point to a unitcell. More...
static UnitCell	from_cartesian (const Eigen::Vector3d &cartesian_coord, const Lattice &tiling_unit)

Static Private Member Functions
static void	_throw_large_rounding_error ()

Constructor & Destructor Documentation

UnitCell() [1/3]

CASM::xtal::UnitCell::UnitCell ( void  )

inline

Definition at line 36 of file UnitCellCoord.hh.

UnitCell() [2/3]

template<typename OtherDerived >

CASM::xtal::UnitCell::UnitCell ( const Eigen::MatrixBase< OtherDerived > &  integral_coordinate )

inline

Construct from integral fractional values, relative to the tiling unit.

Definition at line 40 of file UnitCellCoord.hh.

UnitCell() [3/3]

CASM::xtal::UnitCell::UnitCell ( Index  a, Index  b, Index  c  )

inline

Definition at line 43 of file UnitCellCoord.hh.

Member Function Documentation

_throw_large_rounding_error()

static void CASM::xtal::UnitCell::_throw_large_rounding_error ( )

inlinestaticprivate

Throws exception to indicate that finding integral values resulted in errors much larger than the relevant lattice tolerance

Definition at line 85 of file UnitCellCoord.hh.

coordinate()

Coordinate CASM::xtal::UnitCell::coordinate

(

const Lattice &

tiling_unit

)

const

Convert a unitcell to a lattice point coordinate, given the primitive tiling unit lattice

Definition at line 40 of file UnitCellCoord.cc.

from_cartesian()

UnitCell CASM::xtal::UnitCell::from_cartesian ( const Eigen::Vector3d &  cartesian_coord, const Lattice &  tiling_unit  )

static

Convert a Cartesian coordinate into a unitcell by rounding fractional coordinates to the provided lattice

Definition at line 34 of file UnitCellCoord.cc.

from_coordinate()

UnitCell CASM::xtal::UnitCell::from_coordinate ( Coordinate const &  lattice_point )

static

Convert lattice point to a unitcell.

Definition at line 13 of file UnitCellCoord.cc.

operator<()

bool CASM::xtal::UnitCell::operator< ( const UnitCell &  B ) const

inline

Compare UnitCell.

Definition at line 69 of file UnitCellCoord.hh.

operator=()

template<typename OtherDerived >

UnitCell& CASM::xtal::UnitCell::operator= ( const Eigen::MatrixBase< OtherDerived > &  other )

inline

Definition at line 63 of file UnitCellCoord.hh.

reset_tiling_unit()

UnitCell CASM::xtal::UnitCell::reset_tiling_unit	(	const Lattice &	current_tiling_unit,
		const Lattice &	new_tiling_unit
	)		const

Finds a new UnitCell with values relative to the given tiling unit.

Definition at line 45 of file UnitCellCoord.cc.

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

• /Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/crystallography/UnitCellCoord.hh
• /Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/src/casm/crystallography/UnitCellCoord.cc