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.

Observer Interface
template<class Observer >
void	addObserver (Observer &observer, void(Observer::*methodPtr)())
	Add an Observer to this unit cell.

void	clearObservers ()
	Clear all observers and delete the Signal<> object.

int	nObserver () const
	Return the current number of observers.

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 30 of file UnitCellBase.h.

Constructor & Destructor Documentation

◆ UnitCellBase()

template<int D>

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

Constructor.

Definition at line 431 of file UnitCellBase.h.

◆ ~UnitCellBase()

template<int D>

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

Destructor.

Definition at line 441 of file UnitCellBase.h.

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 452 of file UnitCellBase.h.

References Util::FSArray< T, N >::size(), and UTIL_CHECK.

◆ nParameter()

template<int D>

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

inline

Get the number of parameters in the unit cell.

Definition at line 344 of file UnitCellBase.h.

Referenced by Pscf::Rpg::WaveList< D >::allocate(), Pscf::Rpc::Mixture< D >::associate(), Pscf::Rpg::Block< D >::associate(), Pscf::Rpg::Mixture< D >::associate(), Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::readFieldHeader(), Pscf::Prdc::replicateUnitCell(), Pscf::Prdc::replicateUnitCell(), and Pscf::Prdc::replicateUnitCell().

◆ parameters()

template<int D>

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

inline

Get the parameters of this unit cell.

Definition at line 352 of file UnitCellBase.h.

References Util::FSArray< T, N >::append().

Referenced by Pscf::Prdc::replicateUnitCell(), Pscf::Prdc::replicateUnitCell(), and Pscf::Prdc::replicateUnitCell().

◆ 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 366 of file UnitCellBase.h.

◆ 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 422 of file UnitCellBase.h.

◆ 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 374 of file UnitCellBase.h.

◆ 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 382 of file UnitCellBase.h.

◆ 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 390 of file UnitCellBase.h.

◆ 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 398 of file UnitCellBase.h.

◆ 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 414 of file UnitCellBase.h.

◆ 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 406 of file UnitCellBase.h.

◆ 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 466 of file UnitCellBase.h.

References 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 485 of file UnitCellBase.h.

◆ addObserver()

template<int D>

template<class Observer >

void Pscf::Prdc::UnitCellBase< D >::addObserver	(	Observer &	observer,
		void(Observer::*	methodPtr )() )

Add an Observer to this unit cell.

This adds an instance of class "Observer" and a void member function of that class to the list of observers associated with this UnitCellBase<D> object. The methodPtr argument must be the relative address of a void function that takes no arguments.

Whenever the parameters of this unit cell are set or modified all observers are notified by calling the prescribed member function of each observer.

Usage : Suppose Observer is a class that has a member function named "receive" that should be called when the unit cell parameters are set or updated. The "receive" function must have a signature "void receive()". An instance of that class may be added to the list of observers for a UnitCellBase<3> using the following syntax:

UnitCellBase<3> unitCell;
Observer observer;
unitCell.addObserver(observer, &Observer::receive);

Alternatively, one could explicitly create a pointer to the member function and then pass that to the unit cell, like this:

UnitCellBase<3> unitCell;
 
Observer observer;
void (Observer::*functionPtr)() = nullptr;
functionPtr = &Observer::receive;
 
v.addObserver(observer, functionPtr);

Parameters

observer	observer object (invokes member function)
methodPtr	pointer to relevant member function

Definition at line 504 of file UnitCellBase.h.

◆ clearObservers()

template<int D>

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

Clear all observers and delete the Signal<> object.

Definition at line 514 of file UnitCellBase.h.

◆ nObserver()

template<int D>

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

Return the current number of observers.

The number of observers is zero upon construction, is incremented by 1 every time addObserver() is called, and is reset to 0 by calling clearObservers().

Definition at line 524 of file UnitCellBase.h.

◆ 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 607 of file UnitCellBase.h.

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 224 of file UnitCellBase.h.

template<int D>

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

protected

Has this unit cell been fully initialized?

Definition at line 278 of file UnitCellBase.h.

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

UnitCellBase.h

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()

◆ addObserver()

◆ clearObservers()

◆ nObserver()

◆ setLattice()

Member Data Documentation

◆ rBasis_

◆ kBasis_

◆ drBasis_

◆ dkBasis_

◆ drrBasis_

◆ dkkBasis_

◆ parameters_

◆ nParameter_

◆ isInitialized_