Block within a branched polymer. More...

#include <Block.h>

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

Public Member Functions
	Block ()
	Constructor. More...

	~Block ()
	Destructor. More...

void	setDiscretization (double ds, const Mesh< D > &mesh)
	Initialize discretization and allocate required memory. More...

void	setupUnitCell (UnitCell< D > const &unitCell, WaveList< D > const &waveList)
	Setup parameters that depend on the unit cell. More...

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

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

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

void	setupFFT ()
	Initialize FFT and batch FFT classes. More...

void	step (cudaReal const q, cudaReal qNew)
	Compute step of integration loop, from i to i+1. More...

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

void	computeStress (WaveList< D > const &waveList, double prefactor)
	Compute derivatives of free energy w/ respect to cell parameters. More...

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

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

double	ds () const
	Contour length step size. More...

int	ns () const
	Number of contour length steps. More...

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

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

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

virtual void	setLength (double length)
	Set the length of this block. More...

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

int	monomerId () const
	Get the monomer type id. More...

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

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

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

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

virtual	~BlockTmpl ()
	Destructor. More...

virtual void	setKuhn (double kuhn)
	Set monomer statistical segment length. More...

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

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

TP::CField &	cField ()
	Get the associated monomer concentration field. More...

TP::CField const &	cField () const
	Get the associated const monomer concentration field. More...

double	kuhn () const
	Get monomer statistical segment length. More...

Public Member Functions inherited from Pscf::BlockDescriptor
	BlockDescriptor ()
	Constructor. More...

virtual	~BlockDescriptor ()
	Destructor. More...

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

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

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

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

void	setPolymerType (PolymerType::Enum type)
	Set the polymer type. More...

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

int	monomerId () const
	Get the monomer type id. More...

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

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

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

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

Detailed Description

template<int D>
class Pscf::Pspg::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 BlockDescriptor.

Definition at line 39 of file pspg/solvers/Block.h.

Constructor & Destructor Documentation

◆ Block()

template<int D>

Pscf::Pspg::Block< D >::Block

Constructor.

Definition at line 140 of file pspg/solvers/Block.tpp.

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

◆ ~Block()

template<int D>

Pscf::Pspg::Block< D >::~Block

Destructor.

Definition at line 159 of file pspg/solvers/Block.tpp.

Member Function Documentation

◆ setDiscretization()

template<int D>

void Pscf::Pspg::Block< D >::setDiscretization	(	double	ds,
		const Mesh< D > &	mesh
	)

Initialize discretization and allocate required memory.

Parameters

ds	desired (optimal) value for contour length step
mesh	spatial discretization mesh

Definition at line 173 of file pspg/solvers/Block.tpp.

References Pscf::Mesh< D >::dimensions(), Pscf::Pspg::ThreadGrid::setThreadsLogical(), Pscf::Mesh< D >::size(), and UTIL_CHECK.

◆ setupUnitCell()

template<int D>

void Pscf::Pspg::Block< D >::setupUnitCell	(	UnitCell< D > const &	unitCell,
		WaveList< D > const &	waveList
	)

Setup parameters that depend on the unit cell.

Parameters

unitCell	unit cell, defining cell dimensions (input)
waveList	container for properties of wavevectors (input)

Definition at line 270 of file pspg/solvers/Block.tpp.

References Pscf::UnitCellBase< D >::nParameter().

◆ setLength() [1/2]

template<int D>

void Pscf::Pspg::Block< D >::setLength ( double length )

virtual

Set or reset block length.

Parameters

length new block length

Reimplemented from Pscf::BlockDescriptor.

Definition at line 246 of file pspg/solvers/Block.tpp.

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

◆ setKuhn()

template<int D>

void Pscf::Pspg::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 260 of file pspg/solvers/Block.tpp.

◆ setupSolver()

template<int D>

void Pscf::Pspg::Block< D >::setupSolver ( RDField< D > const & w )

Set solver for this block.

Parameters

w	chemical potential field for this monomer type

Definition at line 320 of file pspg/solvers/Block.tpp.

References Pscf::Pspg::DField< Data >::cDField(), and UTIL_CHECK.

◆ setupFFT()

template<int D>

void Pscf::Pspg::Block< D >::setupFFT

Initialize FFT and batch FFT classes.

Definition at line 383 of file pspg/solvers/Block.tpp.

◆ step()

template<int D>

void Pscf::Pspg::Block< D >::step	(	cudaReal const *	q,
		cudaReal *	qNew
	)

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

Parameters

q	pointer to current slice of propagator q (input)
qNew	pointer to current slice of propagator q (output)

Definition at line 394 of file pspg/solvers/Block.tpp.

References UTIL_CHECK.

◆ computeConcentration()

template<int D>

void Pscf::Pspg::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 344 of file pspg/solvers/Block.tpp.

References Pscf::Pspg::Propagator< D >::q(), and UTIL_CHECK.

◆ computeStress()

template<int D>

void Pscf::Pspg::Block< D >::computeStress	(	WaveList< D > const &	waveList,
		double	prefactor
	)

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

The prefactor is the same as that used in computeConcentration.

Parameters

waveList	container for properties of wavevectors
prefactor	constant prefactor multiplying integral

Definition at line 440 of file pspg/solvers/Block.tpp.

References Pscf::Pspg::WaveList< D >::dkSq(), Pscf::Pspg::Propagator< D >::head(), and UTIL_CHECK.

◆ stress()

template<int D>

double Pscf::Pspg::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 279 of file pspg/solvers/Block.h.

◆ mesh()

template<int D>

Mesh< D > const & Pscf::Pspg::Block< D >::mesh

inline

Return associated spatial Mesh by const reference.

Get Mesh by reference.

Definition at line 284 of file pspg/solvers/Block.h.

References UTIL_ASSERT.

◆ ds()

template<int D>

double Pscf::Pspg::Block< D >::ds

inline

Contour length step size.

Get number of contour steps.

Definition at line 274 of file pspg/solvers/Block.h.

◆ ns()

template<int D>

int Pscf::Pspg::Block< D >::ns

inline

Number of contour length steps.

Get number of contour steps.

Definition at line 269 of file pspg/solvers/Block.h.

◆ setId()

template<int D>

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

Set the id for this block.

Parameters

id	integer index for this block

Definition at line 65 of file BlockDescriptor.cpp.

◆ setVertexIds()

template<int D>

void Pscf::BlockDescriptor::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 73 of file BlockDescriptor.cpp.

◆ setMonomerId()

template<int D>

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

Set the monomer id.

Parameters

monomerId integer id of monomer type (>=0)

Definition at line 80 of file BlockDescriptor.cpp.

◆ setLength() [2/2]

template<int D>

void Pscf::BlockDescriptor::setLength ( double length )

virtual

Set the length of this block.

The ``length" is steric volume / reference volume.

Parameters

length block length (number of monomers).

Reimplemented from Pscf::BlockDescriptor.

Definition at line 89 of file BlockDescriptor.cpp.

◆ id()

template<int D>

int Pscf::BlockDescriptor::id ( ) const

inline

Get the id of this block.

Definition at line 115 of file BlockDescriptor.h.

◆ monomerId()

template<int D>

int Pscf::BlockDescriptor::monomerId ( ) const

inline

Get the monomer type id.

Definition at line 120 of file BlockDescriptor.h.

◆ vertexIds()

template<int D>

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

inline

Get the pair of associated vertex ids.

Definition at line 125 of file BlockDescriptor.h.

◆ vertexId()

template<int D>

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

inline

Get id of an associated vertex.

Parameters

i	index of vertex (0 or 1)

Definition at line 132 of file BlockDescriptor.h.

◆ length()

template<int D>

double Pscf::BlockDescriptor::length ( ) const

inline

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

Definition at line 137 of file BlockDescriptor.h.

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

Public Member Functions

Detailed Description

Constructor & Destructor Documentation

◆ Block()

◆ ~Block()

Member Function Documentation

◆ setDiscretization()

◆ setupUnitCell()

◆ setLength() [1/2]

◆ setKuhn()

◆ setupSolver()

◆ setupFFT()

◆ step()

◆ computeConcentration()

◆ computeStress()

◆ stress()

◆ mesh()

◆ ds()

◆ ns()

◆ setId()

◆ setVertexIds()

◆ setMonomerId()

◆ setLength() [2/2]

◆ id()

◆ monomerId()

◆ vertexIds()

◆ vertexId()

◆ length()