Base class template for a crystallographic unit cell. More...

#include <UnitCellBase.h>

Inheritance diagram for Pscf::Prdc::UnitCellBase< D >:

Public Member Functions
	UnitCellBase ()
	Constructor.
	~UnitCellBase ()
	Destructor.
Unit Cell Parameters
void	setParameters (FSArray< double, 6 > const &parameters)
	Set all the parameters of unit cell.
int	nParameter () const
	Get the number of parameters in the unit cell.
FSArray< double, 6 >	parameters () const
	Get the parameters of this unit cell.
double	parameter (int i) const
	Get a single parameter of this unit cell.
bool	isInitialized () const
	Has this unit cell been initialized?
Bravais Lattice Data
const RealVec< D > &	rBasis (int i) const
	Get Bravais basis vector i, denoted by a_i.
const RealVec< D > &	kBasis (int i) const
	Get reciprocal basis vector i, denoted by b_i.
double	drBasis (int k, int i, int j) const
	Get component j of derivative of rBasis vector a_i w/respect to k.
double	dkBasis (int k, int i, int j) const
	Get component j of derivative of kBasis vector b_i w/respect to k.
double	drrBasis (int k, int i, int j) const
	Get derivative of dot product ai.aj with respect to parameter k.
double	dkkBasis (int k, int i, int j) const
	Get derivative of dot product bi.bj with respect to parameter k.
Wavevector Properties
virtual double	ksq (IntVec< D > const &k) const
	Compute square magnitude of reciprocal lattice vector.
virtual double	dksq (IntVec< D > const &vec, int n) const
	Compute derivative of square wavevector w/respect to cell parameter.
Signal Interface
void	setSignal (Signal< void > &signal)
	Associating an externally defined signal with this unit cell.
bool	hasSignal () const
	Does this object have an associated Signal<void>?
Signal< void > &	signal ()
	Get the associated Signal by non-const reference.

Protected Member Functions
void	setLattice ()
	Compute all protected data, given latticeSystem and parameters.

Protected Attributes
FArray< RealVec< D >, D >	rBasis_
	Array of Bravais lattice basis vectors.
FArray< RealVec< D >, D >	kBasis_
	Array of reciprocal lattice basis vectors.
FArray< FMatrix< double, D, D >, 6 >	drBasis_
	Array of derivatives of rBasis.
FArray< FMatrix< double, D, D >, 6 >	dkBasis_
	Array of derivatives of kBasis.
FArray< FMatrix< double, D, D >, 6 >	drrBasis_
	Array of derivatives of a_i.a_j.
FArray< FMatrix< double, D, D >, 6 >	dkkBasis_
	Array of derivatives of b_i.b_j.
FArray< double, 6 >	parameters_
	Parameters used to describe the unit cell.
int	nParameter_
	Number of parameters required to specify unit cell.
bool	isInitialized_
	Has this unit cell been fully initialized?

Detailed Description

template<int D>
class Pscf::Prdc::UnitCellBase< D >

Base class template for a crystallographic unit cell.

Definition at line 34 of file UnitCellBase.h.

Constructor & Destructor Documentation

◆ UnitCellBase()

template<int D>

Pscf::Prdc::UnitCellBase< D >::UnitCellBase ( )

Constructor.

Definition at line 26 of file UnitCellBase.tpp.

References isInitialized_, and nParameter_.

◆ ~UnitCellBase()

template<int D>

Pscf::Prdc::UnitCellBase< D >::~UnitCellBase ( )

Destructor.

Definition at line 36 of file UnitCellBase.tpp.

Member Function Documentation

◆ setParameters()

template<int D>

void Pscf::Prdc::UnitCellBase< D >::setParameters ( FSArray< double, 6 > const & parameters )

Set all the parameters of unit cell.

The lattice system must already be set to a non-null value.

Parameters

parameters array of unit cell parameters

Definition at line 44 of file UnitCellBase.tpp.

References parameters().

◆ nParameter()

template<int D>

int Pscf::Prdc::UnitCellBase< D >::nParameter ( ) const

inline

Get the number of parameters in the unit cell.

Definition at line 307 of file UnitCellBase.h.

References nParameter_.

Referenced by Pscf::Prdc::Cpu::WaveList< D >::allocate(), Pscf::Prdc::MixtureReal< D, PT, ST >::associate(), Pscf::Rpg::Block< D >::associate(), Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::readFieldHeader(), Pscf::Prdc::UnitCell< 1 >::readUnitCellHeader, Pscf::Prdc::replicateUnitCell(), Pscf::Prdc::replicateUnitCell(), and Pscf::Prdc::replicateUnitCell().

◆ parameters()

template<int D>

FSArray< double, 6 > Pscf::Prdc::UnitCellBase< D >::parameters ( ) const

Get the parameters of this unit cell.

Definition at line 58 of file UnitCellBase.tpp.

References nParameter_, parameters(), and parameters_.

Referenced by parameters(), Pscf::Prdc::replicateUnitCell(), Pscf::Prdc::replicateUnitCell(), Pscf::Prdc::replicateUnitCell(), Pscf::Prdc::UnitCell< 1 >::set(), Pscf::Prdc::UnitCell< 2 >::set(), Pscf::Prdc::UnitCell< 3 >::set(), and setParameters().

◆ parameter()

template<int D>

double Pscf::Prdc::UnitCellBase< D >::parameter ( int i ) const

inline

Get a single parameter of this unit cell.

Parameters

i	array index of the desired parameter

Definition at line 315 of file UnitCellBase.h.

References parameters_.

◆ isInitialized()

template<int D>

bool Pscf::Prdc::UnitCellBase< D >::isInitialized ( ) const

inline

Has this unit cell been initialized?

A unit cell is initialized after both the lattice type and the lattice parameters have been set.

Definition at line 371 of file UnitCellBase.h.

References isInitialized_.

Referenced by Pscf::Prdc::FieldIoReal< D, RFT, KFT, FFT >::readFieldHeader().

◆ rBasis()

template<int D>

const RealVec< D > & Pscf::Prdc::UnitCellBase< D >::rBasis ( int i ) const

inline

Get Bravais basis vector i, denoted by a_i.

Parameters

i	array index of the desired Bravais basis vector

Definition at line 323 of file UnitCellBase.h.

References rBasis_.

◆ kBasis()

template<int D>

const RealVec< D > & Pscf::Prdc::UnitCellBase< D >::kBasis ( int i ) const

inline

Get reciprocal basis vector i, denoted by b_i.

Parameters

i	array index of the desired reciprocal basis vector

Definition at line 331 of file UnitCellBase.h.

References kBasis_.

◆ drBasis()

template<int D>

double Pscf::Prdc::UnitCellBase< D >::drBasis	(	int	k,
		int	i,
		int	j ) const

inline

Get component j of derivative of rBasis vector a_i w/respect to k.

Parameters

k	index of cell parameter
i	index of the desired basis vector a_i
j	index of a Cartesian component of a_i

Definition at line 339 of file UnitCellBase.h.

References drBasis_.

◆ dkBasis()

template<int D>

double Pscf::Prdc::UnitCellBase< D >::dkBasis	(	int	k,
		int	i,
		int	j ) const

inline

Get component j of derivative of kBasis vector b_i w/respect to k.

Parameters

k	index of cell parameter
i	array index of the desired reciprocal basis vector b_i
j	index of a Cartesian component of b_i

Definition at line 347 of file UnitCellBase.h.

References dkBasis_.

◆ drrBasis()

template<int D>

double Pscf::Prdc::UnitCellBase< D >::drrBasis	(	int	k,
		int	i,
		int	j ) const

inline

Get derivative of dot product ai.aj with respect to parameter k.

Parameters

k	index of cell parameter
i	array index of 1st Bravais basis vector a_i
j	array index of 2nd Bravais basis vector a_i

Definition at line 363 of file UnitCellBase.h.

References drrBasis_.

◆ dkkBasis()

template<int D>

double Pscf::Prdc::UnitCellBase< D >::dkkBasis	(	int	k,
		int	i,
		int	j ) const

inline

Get derivative of dot product bi.bj with respect to parameter k.

Parameters

k	index of cell parameter
i	array index of 1st reciprocal basis vector b_i
j	array index of 2nd reciprocal basis vector b_i

Definition at line 355 of file UnitCellBase.h.

References dkkBasis_.

Referenced by dksq().

◆ ksq()

template<int D>

double Pscf::Prdc::UnitCellBase< D >::ksq ( IntVec< D > const & k ) const

virtual

Compute square magnitude of reciprocal lattice vector.

Parameters

k	vector of components of a reciprocal lattice vector

Definition at line 71 of file UnitCellBase.tpp.

References kBasis_, and Pscf::Vec< D, T >::multiply().

Referenced by Pscf::Rpc::FourthOrderParameter< D >::compute(), Pscf::Rpc::IntraCorrelation< D >::computeIntraCorrelations(), Pscf::Rpg::IntraCorrelation< D >::computeIntraCorrelations(), and Pscf::Rpc::BinaryStructureFactorGrid< D >::setup().

◆ dksq()

template<int D>

double Pscf::Prdc::UnitCellBase< D >::dksq	(	IntVec< D > const &	vec,
		int	n ) const

virtual

Compute derivative of square wavevector w/respect to cell parameter.

This function computes and returns a derivative with respect to unit cell parameter number n of the square of a reciprocal lattice vector with integer coefficients given by the elements of vec.

Parameters

vec	vector of components of a reciprocal lattice vector
n	index of a unit cell parameter

Definition at line 90 of file UnitCellBase.tpp.

References dkkBasis().

◆ setSignal()

template<int D>

void Pscf::Prdc::UnitCellBase< D >::setSignal ( Signal< void > & signal )

Associating an externally defined signal with this unit cell.

Parameters

signal Signal triggered by unit cell modification

Definition at line 108 of file UnitCellBase.tpp.

References signal().

◆ hasSignal()

template<int D>

bool Pscf::Prdc::UnitCellBase< D >::hasSignal ( ) const

Does this object have an associated Signal<void>?

Definition at line 112 of file UnitCellBase.tpp.

Referenced by setLattice().

◆ signal()

template<int D>

Signal< void > & Pscf::Prdc::UnitCellBase< D >::signal ( )

Get the associated Signal by non-const reference.

Definition at line 116 of file UnitCellBase.tpp.

References UTIL_CHECK.

Referenced by setSignal().

◆ setLattice()

template<int D>

void Pscf::Prdc::UnitCellBase< D >::setLattice ( )

protected

Compute all protected data, given latticeSystem and parameters.

All functions that reset unit cell parameters must call this function to reset depenent data, including stream insertion operators.

Calls initializeToZero, setBasis, & computeDerivatives functions internally. Also sets isInitialized flag true and notifies any observers.

Definition at line 196 of file UnitCellBase.tpp.

References hasSignal(), and isInitialized_.

Referenced by Pscf::Prdc::UnitCell< 1 >::operator=(), Pscf::Prdc::UnitCell< 2 >::operator=(), Pscf::Prdc::UnitCell< 3 >::operator=(), Pscf::Prdc::UnitCell< 1 >::operator>>, Pscf::Prdc::UnitCell< 1 >::readUnitCellHeader, Pscf::Prdc::UnitCell< 1 >::set(), Pscf::Prdc::UnitCell< 2 >::set(), and Pscf::Prdc::UnitCell< 3 >::set().

Member Data Documentation

◆ rBasis_

template<int D>

FArray<RealVec<D>, D> Pscf::Prdc::UnitCellBase< D >::rBasis_

protected

Array of Bravais lattice basis vectors.

Definition at line 190 of file UnitCellBase.h.

Referenced by rBasis(), Pscf::Prdc::UnitCell< 1 >::volume(), Pscf::Prdc::UnitCell< 2 >::volume(), and Pscf::Prdc::UnitCell< 3 >::volume().

◆ kBasis_

template<int D>

FArray<RealVec<D>, D> Pscf::Prdc::UnitCellBase< D >::kBasis_

protected

Array of reciprocal lattice basis vectors.

Definition at line 195 of file UnitCellBase.h.

Referenced by kBasis(), and ksq().

◆ drBasis_

template<int D>

FArray<FMatrix<double, D, D>, 6> Pscf::Prdc::UnitCellBase< D >::drBasis_

protected

Array of derivatives of rBasis.

Element drBasis_[k](i,j) is the derivative with respect to parameter k of component j of Bravais basis vector i.

Definition at line 203 of file UnitCellBase.h.

Referenced by drBasis().

◆ dkBasis_

template<int D>

FArray<FMatrix<double, D, D>, 6> Pscf::Prdc::UnitCellBase< D >::dkBasis_

protected

Array of derivatives of kBasis.

Element dkBasis_[k](i,j) is the derivative with respect to parameter k of component j of reciprocal basis vector i.

Definition at line 211 of file UnitCellBase.h.

Referenced by dkBasis().

◆ drrBasis_

template<int D>

FArray<FMatrix<double, D, D>, 6> Pscf::Prdc::UnitCellBase< D >::drrBasis_

protected

Array of derivatives of a_i.a_j.

Element drrBasis_[k](i,j) is the derivative with respect to parameter k of the dot product (a_i.a_j) of Bravais lattice basis vectors a_i and a_j.

Definition at line 220 of file UnitCellBase.h.

Referenced by drrBasis().

◆ dkkBasis_

template<int D>

FArray<FMatrix<double, D, D>, 6> Pscf::Prdc::UnitCellBase< D >::dkkBasis_

protected

Array of derivatives of b_i.b_j.

Element dkkBasis_[k](i,j) is the derivative with respect to parameter k of the dot product (b_i.b_j) of reciprocal lattice basis vectors b_i and b_j.

Definition at line 229 of file UnitCellBase.h.

Referenced by dkkBasis().

◆ parameters_

template<int D>

FArray<double, 6> Pscf::Prdc::UnitCellBase< D >::parameters_

protected

Parameters used to describe the unit cell.

Definition at line 234 of file UnitCellBase.h.

Referenced by Pscf::Prdc::UnitCell< 1 >::operator<<, Pscf::Prdc::UnitCell< 1 >::operator=(), Pscf::Prdc::UnitCell< 2 >::operator=(), Pscf::Prdc::UnitCell< 3 >::operator=(), Pscf::Prdc::UnitCell< 1 >::operator>>, parameter(), parameters(), Pscf::Prdc::UnitCell< 1 >::readUnitCellHeader, Pscf::Prdc::UnitCell< 1 >::serialize, Pscf::Prdc::UnitCell< 1 >::set(), Pscf::Prdc::UnitCell< 2 >::set(), Pscf::Prdc::UnitCell< 3 >::set(), and Pscf::Prdc::UnitCell< 1 >::writeUnitCellHeader.

◆ nParameter_

template<int D>

int Pscf::Prdc::UnitCellBase< D >::nParameter_

protected

Number of parameters required to specify unit cell.

Definition at line 239 of file UnitCellBase.h.

Referenced by nParameter(), Pscf::Prdc::UnitCell< 1 >::operator<<, Pscf::Prdc::UnitCell< 1 >::operator=(), Pscf::Prdc::UnitCell< 2 >::operator=(), Pscf::Prdc::UnitCell< 3 >::operator=(), Pscf::Prdc::UnitCell< 1 >::operator>>, parameters(), Pscf::Prdc::UnitCell< 1 >::readUnitCellHeader, Pscf::Prdc::UnitCell< 1 >::serialize, Pscf::Prdc::UnitCell< 1 >::set(), Pscf::Prdc::UnitCell< 2 >::set(), Pscf::Prdc::UnitCell< 3 >::set(), UnitCellBase(), and Pscf::Prdc::UnitCell< 1 >::writeUnitCellHeader.

◆ isInitialized_

template<int D>

bool Pscf::Prdc::UnitCellBase< D >::isInitialized_

protected

Has this unit cell been fully initialized?

Definition at line 244 of file UnitCellBase.h.

Referenced by isInitialized(), Pscf::Prdc::UnitCell< 1 >::operator=(), Pscf::Prdc::UnitCell< 2 >::operator=(), Pscf::Prdc::UnitCell< 3 >::operator=(), Pscf::Prdc::UnitCell< 1 >::readUnitCellHeader, Pscf::Prdc::UnitCell< 1 >::set(), Pscf::Prdc::UnitCell< 2 >::set(), Pscf::Prdc::UnitCell< 3 >::set(), setLattice(), and UnitCellBase().

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

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

◆ UnitCellBase()

◆ ~UnitCellBase()

Member Function Documentation

◆ setParameters()

◆ nParameter()

◆ parameters()

◆ parameter()

◆ isInitialized()

◆ rBasis()

◆ kBasis()

◆ drBasis()

◆ dkBasis()

◆ drrBasis()

◆ dkkBasis()

◆ ksq()

◆ dksq()

◆ setSignal()

◆ hasSignal()

◆ signal()

◆ setLattice()

Member Data Documentation

◆ rBasis_

◆ kBasis_

◆ drBasis_

◆ dkBasis_

◆ drrBasis_

◆ dkkBasis_

◆ parameters_

◆ nParameter_

◆ isInitialized_