Block within a branched polymer. More...

#include <Block.h>

Inheritance diagram for Pscf::Fd1d::Block:

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

	~Block ()
	Destructor. More...

void	setDiscretization (Domain const &domain, double ds)
	Initialize discretization and allocate required memory. More...

virtual void	setLength (double newLength)
	Set length and readjust ds_ accordingly. More...

void	setupSolver (DArray< double > const &w)
	Set Crank-Nicholson solver for this block. More...

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

void	step (DArray< double > const &q, DArray< double > &qNew)
	Compute one step of integration loop, from i to i+1. More...

Domain const &	domain () const
	Return associated domain by reference. More...

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

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

virtual	~BlockTmpl ()
	Destructor. More...

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

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

Propagator 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

Block within a branched polymer.

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

Definition at line 31 of file fd1d/solvers/Block.h.

Constructor & Destructor Documentation

◆ Block()

Pscf::Fd1d::Block::Block ( )

Constructor.

Definition at line 20 of file fd1d/solvers/Block.cpp.

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

◆ ~Block()

Pscf::Fd1d::Block::~Block ( )

Destructor.

Definition at line 33 of file fd1d/solvers/Block.cpp.

Member Function Documentation

◆ setDiscretization()

void Pscf::Fd1d::Block::setDiscretization	(	Domain const &	domain,
		double	ds
	)

Initialize discretization and allocate required memory.

Parameters

domain	associated Domain object, with grid info
ds	desired (optimal) value for contour length step

Definition at line 36 of file fd1d/solvers/Block.cpp.

References Util::DArray< Data >::allocate(), Pscf::TridiagonalSolver::allocate(), Pscf::BlockTmpl< Propagator >::cField(), domain(), Pscf::BlockDescriptor::length(), Pscf::Fd1d::Domain::nx(), Pscf::BlockTmpl< Propagator >::propagator(), and UTIL_CHECK.

◆ setLength()

void Pscf::Fd1d::Block::setLength ( double newLength )

virtual

Set length and readjust ds_ accordingly.

Parameters

newLength length (# of monomers) for this block

Reimplemented from Pscf::BlockDescriptor.

Definition at line 68 of file fd1d/solvers/Block.cpp.

References Pscf::BlockDescriptor::length(), Pscf::BlockTmpl< Propagator >::propagator(), Pscf::BlockDescriptor::setLength(), and UTIL_CHECK.

◆ setupSolver()

void Pscf::Fd1d::Block::setupSolver ( DArray< double > const & w )

Set Crank-Nicholson solver for this block.

Parameters

w	Chemical potential field (input)

Definition at line 120 of file fd1d/solvers/Block.cpp.

References Util::Array< Data >::capacity(), Pscf::TridiagonalSolver::computeLU(), domain(), Pscf::Fd1d::Domain::dx(), Pscf::Fd1d::Domain::isShell(), Pscf::BlockTmpl< Propagator >::kuhn(), Pscf::BlockDescriptor::length(), Pscf::Fd1d::Domain::mode(), Pscf::Fd1d::Domain::nx(), Pscf::BlockTmpl< Propagator >::propagator(), UTIL_CHECK, UTIL_THROW, Pscf::Fd1d::Domain::xMax(), and Pscf::Fd1d::Domain::xMin().

◆ computeConcentration()

void Pscf::Fd1d::Block::computeConcentration ( double prefactor )

Compute 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 241 of file fd1d/solvers/Block.cpp.

References Util::Array< Data >::capacity(), Pscf::BlockTmpl< Propagator >::cField(), domain(), Pscf::Fd1d::Domain::nx(), Pscf::BlockTmpl< Propagator >::propagator(), and UTIL_CHECK.

◆ step()

void Pscf::Fd1d::Block::step	(	DArray< double > const &	q,
		DArray< double > &	qNew
	)

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

Parameters

q	propagator slice at step i (input)
qNew	propagator slice at step i + 1 (output)

Definition at line 294 of file fd1d/solvers/Block.cpp.

References domain(), Pscf::Fd1d::Domain::nx(), and Pscf::TridiagonalSolver::solve().

Referenced by Pscf::Fd1d::Propagator::solve().

◆ domain()

Domain const & Pscf::Fd1d::Block::domain ( ) const

inline

Return associated domain by reference.

Get Domain by reference.

Definition at line 148 of file fd1d/solvers/Block.h.

References UTIL_ASSERT.

Referenced by computeConcentration(), Pscf::Fd1d::Propagator::computeQ(), setDiscretization(), setupSolver(), and step().

◆ ns()

int Pscf::Fd1d::Block::ns ( ) const

inline

Number of contour length steps.

Get number of contour steps.

Definition at line 155 of file fd1d/solvers/Block.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()

◆ setLength()

◆ setupSolver()

◆ computeConcentration()

◆ step()

◆ domain()

◆ ns()