Block within a branched polymer. More...

#include <Block.h>

Inheritance diagram for Pscf::Rpg::Block< D >:

Public Member Functions
	Block ()
	Constructor.

	~Block ()
	Destructor.

void	associate (Mesh< D > const &mesh, FFT< D > const &fft, UnitCell< D > const &cell, WaveList< D > &wavelist)
	Associate this object with a mesh, FFT, UnitCell, and WaveList object.

void	allocate (double ds, bool useBatchedFFT=true)
	Allocate internal data containers.

void	clearUnitCellData ()
	Clear all internal data that depends on lattice parameters.

void	setLength (double newLength)
	Set or reset block length.

void	setKuhn (double kuhn)
	Set or reset monomer statistical segment length.

void	setupSolver (RField< D > const &w)
	Set solver for this block.

void	step (RField< D > const &q, RField< D > &qNew)
	Compute step of integration loop, from i to i+1.

void	computeConcentration (double prefactor)
	Compute unnormalized concentration for block by integration.

void	computeStress (double prefactor)
	Compute derivatives of free energy w/ respect to cell parameters.

double	stress (int n)
	Get derivative of free energy w/ respect to a unit cell parameter.

Mesh< D > const &	mesh () const
	Return associated spatial Mesh by const reference.

FFT< D > const &	fft () const
	Return associated FFT<D> object by const reference.

double	ds () const
	Contour length step size.

int	ns () const
	Number of contour length steps.

void	setId (int id)
	Set the id for this block.

void	setVertexIds (int vertexAId, int vertexBId)
	Set indices of associated vertices.

void	setMonomerId (int monomerId)
	Set the monomer type id.

int	id () const
	Get the id of this block.

int	monomerId () const
	Get the monomer type id.

const Pair< int > &	vertexIds () const
	Get the pair of associated vertex ids.

int	vertexId (int i) const
	Get id of an associated vertex.

double	length () const
	Get the length (number of monomers) in this block.

Public Member Functions inherited from Pscf::BlockTmpl< Propagator< D > >
	BlockTmpl ()
	Constructor.

virtual	~BlockTmpl ()
	Destructor.

Propagator< D > &	propagator (int directionId)
	Get a Propagator for a specified direction.

Propagator< D > const &	propagator (int directionId) const
	Get a const Propagator for a specified direction.

Propagator< D >::CField &	cField ()
	Get the associated monomer concentration field.

Propagator< D >::CField const &	cField () const
	Get the associated const monomer concentration field.

double	kuhn () const
	Get monomer statistical segment length.

Public Member Functions inherited from Pscf::Edge
	Edge ()
	Constructor.

virtual	~Edge ()
	Destructor.

template<class Archive >
void	serialize (Archive &ar, unsigned int versionId)
	Serialize to/from archive.

void	setId (int id)
	Set the id for this block.

void	setVertexIds (int vertexAId, int vertexBId)
	Set indices of associated vertices.

void	setMonomerId (int monomerId)
	Set the monomer type id.

void	setPolymerType (PolymerType::Enum type)
	Set the polymer type (branched or linear).

int	id () const
	Get the id of this block.

int	monomerId () const
	Get the monomer type id.

const Pair< int > &	vertexIds () const
	Get the pair of associated vertex ids.

int	vertexId (int i) const
	Get id of an associated vertex.

double	length () const
	Get the length (number of monomers) in this block.

PolymerType::Enum	polymerType () const
	Get the type of the parent polymer (branched or linear).

Detailed Description

template<int D>
class Pscf::Rpg::Block< D >

Block within a branched polymer.

Derived from BlockTmpl<Propagator<D>>. A BlockTmpl<Propagator<D>> has two Propagator<D> members and is derived from Edge.

Definition at line 24 of file rpg/solvers/Propagator.h.

Constructor & Destructor Documentation

◆ Block()

template<int D>

Pscf::Rpg::Block< D >::Block ( )

Constructor.

Definition at line 153 of file rpg/solvers/Block.tpp.

References Pscf::BlockTmpl< Propagator< D > >::propagator().

◆ ~Block()

template<int D>

Pscf::Rpg::Block< D >::~Block ( )

Destructor.

Definition at line 176 of file rpg/solvers/Block.tpp.

Member Function Documentation

◆ associate()

template<int D>

void Pscf::Rpg::Block< D >::associate	(	Mesh< D > const &	mesh,
		FFT< D > const &	fft,
		UnitCell< D > const &	cell,
		WaveList< D > &	wavelist )

Associate this object with a mesh, FFT, UnitCell, and WaveList object.

Must be called before allocate().

Parameters

mesh	Mesh<D> object - spatial discretization mesh
fft	FFT<D> object - Fourier transforms
cell	UnitCell<D> object - crystallographic unit cell
wavelist	WaveList<D> object - properties of wavevectors

Definition at line 180 of file rpg/solvers/Block.tpp.

References Pscf::Mesh< D >::dimensions(), Pscf::Prdc::Cpu::FFT< D >::isSetup(), Pscf::Prdc::Cpu::FFT< D >::meshDimensions(), Pscf::Prdc::UnitCellBase< D >::nParameter(), Pscf::Mesh< D >::size(), and UTIL_CHECK.

◆ allocate()

template<int D>

void Pscf::Rpg::Block< D >::allocate	(	double	ds,
		bool	useBatchedFFT = true )

Allocate internal data containers.

associate() must have been called first.

Parameters

ds	desired (optimal) value for contour length step
useBatchedFFT	Flag indicating whether to use batched FFTs

Definition at line 212 of file rpg/solvers/Block.tpp.

References UTIL_CHECK.

◆ clearUnitCellData()

template<int D>

void Pscf::Rpg::Block< D >::clearUnitCellData ( )

Clear all internal data that depends on lattice parameters.

This method changes the internal hasExpKsq_ flag to false, so that the expKsq arrays will need to be recalculated before step() can be called.

Definition at line 272 of file rpg/solvers/Block.tpp.

References UTIL_CHECK.

◆ setLength()

template<int D>

void Pscf::Rpg::Block< D >::setLength ( double newLength )

virtual

Set or reset block length.

Parameters

newLength new block length

Reimplemented from Pscf::Edge.

Definition at line 283 of file rpg/solvers/Block.tpp.

References Pscf::Edge::setLength(), and UTIL_CHECK.

◆ setKuhn()

template<int D>

void Pscf::Rpg::Block< D >::setKuhn ( double kuhn )

virtual

Set or reset monomer statistical segment length.

Parameters

kuhn	new monomer statistical segment length.

Reimplemented from Pscf::BlockTmpl< Propagator< D > >.

Definition at line 324 of file rpg/solvers/Block.tpp.

◆ setupSolver()

template<int D>

void Pscf::Rpg::Block< D >::setupSolver ( RField< D > const & w )

Set solver for this block.

Parameters

w	chemical potential field for this monomer type

Definition at line 356 of file rpg/solvers/Block.tpp.

References Pscf::Prdc::Cuda::VecOp::expVc(), and UTIL_CHECK.

◆ step()

template<int D>

void Pscf::Rpg::Block< D >::step	(	RField< D > const &	q,
		RField< D > &	qNew )

Compute step of integration loop, from i to i+1.

Parameters

q	pointer to slice i of propagator q (input)
qNew	pointer to slice i+1 of propagator q (output)

Definition at line 414 of file rpg/solvers/Block.tpp.

References Pscf::Prdc::Cuda::VecOp::mulEqV(), Pscf::Prdc::Cuda::VecOp::mulEqVPair(), Pscf::Prdc::Cuda::VecOp::mulVVPair(), Pscf::Rpg::richardsonEx(), and UTIL_CHECK.

◆ computeConcentration()

template<int D>

void Pscf::Rpg::Block< D >::computeConcentration ( double prefactor )

Compute unnormalized concentration for block by integration.

Upon return, grid point r of array cField() contains the integral int ds q(r,s)q^{*}(r,L-s) times the prefactor, where q(r,s) is the solution obtained from propagator(0), and q^{*} is the solution of propagator(1), and s is a contour variable that is integrated over the domain 0 < s < length(), where length() is the block length.

Parameters

prefactor constant prefactor multiplying integral

Definition at line 378 of file rpg/solvers/Block.tpp.

References Pscf::Rpg::addEqMulVVc(), Pscf::Prdc::Cuda::VecOp::eqS(), Pscf::Prdc::Cuda::VecOp::mulEqS(), Pscf::Rpg::Propagator< D >::q(), and UTIL_CHECK.

◆ computeStress()

template<int D>

void Pscf::Rpg::Block< D >::computeStress ( double prefactor )

Compute derivatives of free energy w/ respect to cell parameters.

The prefactor is the same as that used in computeConcentration.

Parameters

prefactor constant prefactor multiplying integral

Definition at line 456 of file rpg/solvers/Block.tpp.

References Pscf::Prdc::Cpu::RFieldDft< D >::allocate(), Util::FSArray< T, N >::append(), Pscf::Rpg::Propagator< D >::q(), Pscf::Rpg::Propagator< D >::qAll(), Pscf::Rpg::realMulVConjVV(), Pscf::Prdc::Cuda::Reduce::sum(), and UTIL_CHECK.

◆ stress()

template<int D>

double Pscf::Rpg::Block< D >::stress ( int n )

inline

Get derivative of free energy w/ respect to a unit cell parameter.

Parameters

n	unit cell parameter index

Definition at line 346 of file rpg/solvers/Block.h.

◆ mesh()

template<int D>

Mesh< D > const & Pscf::Rpg::Block< D >::mesh ( ) const

inline

Return associated spatial Mesh by const reference.

Definition at line 351 of file rpg/solvers/Block.h.

References UTIL_ASSERT.

◆ fft()

template<int D>

FFT< D > const & Pscf::Rpg::Block< D >::fft ( ) const

inline

Return associated FFT<D> object by const reference.

Definition at line 359 of file rpg/solvers/Block.h.

References UTIL_ASSERT.

◆ ds()

template<int D>

double Pscf::Rpg::Block< D >::ds ( ) const

inline

Contour length step size.

Definition at line 341 of file rpg/solvers/Block.h.

◆ ns()

template<int D>

int Pscf::Rpg::Block< D >::ns ( ) const

inline

Number of contour length steps.

Definition at line 336 of file rpg/solvers/Block.h.

◆ setId()

template<int D>

void Pscf::Edge::setId ( int id )

Set the id for this block.

Parameters

id	integer index for this block

Definition at line 80 of file Edge.cpp.

◆ setVertexIds()

template<int D>

void Pscf::Edge::setVertexIds	(	int	vertexAId,
		int	vertexBId )

Set indices of associated vertices.

Parameters

vertexAId	integer id of vertex A
vertexBId	integer id of vertex B

Definition at line 88 of file Edge.cpp.

◆ setMonomerId()

template<int D>

void Pscf::Edge::setMonomerId ( int monomerId )

Set the monomer type id.

Parameters

monomerId integer id of monomer type

Definition at line 95 of file Edge.cpp.

◆ id()

template<int D>

int Pscf::Edge::id ( ) const

inline

Get the id of this block.

Definition at line 126 of file Edge.h.

◆ monomerId()

template<int D>

int Pscf::Edge::monomerId ( ) const

inline

Get the monomer type id.

Definition at line 131 of file Edge.h.

Referenced by Pscf::Rpg::IntraCorrelation< D >::computeIntraCorrelations().

◆ vertexIds()

template<int D>

const Pair< int > & Pscf::Edge::vertexIds ( ) const

inline

Get the pair of associated vertex ids.

Definition at line 136 of file Edge.h.

◆ vertexId()

template<int D>

int Pscf::Edge::vertexId ( int i ) const

inline

Get id of an associated vertex.

Parameters

i	index of vertex (0 or 1)

Definition at line 143 of file Edge.h.

◆ length()

template<int D>

double Pscf::Edge::length ( ) const

inline

Get the length (number of monomers) in this block.

Definition at line 148 of file Edge.h.

Referenced by Pscf::Rpg::IntraCorrelation< D >::computeIntraCorrelations().

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

Public Member Functions

Detailed Description

Constructor & Destructor Documentation

◆ Block()

◆ ~Block()

Member Function Documentation

◆ associate()

◆ allocate()

◆ clearUnitCellData()

◆ setLength()

◆ setKuhn()

◆ setupSolver()

◆ step()

◆ computeConcentration()

◆ computeStress()

◆ stress()

◆ mesh()

◆ fft()

◆ ds()

◆ ns()

◆ setId()

◆ setVertexIds()

◆ setMonomerId()

◆ id()

◆ monomerId()

◆ vertexIds()

◆ vertexId()

◆ length()