Block within a branched polymer. More...

#include <Block.h>

Inheritance diagram for Pscf::Pspc::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 (const UnitCell< D > &unitCell)
	Setup parameters that depend on the unit cell. More...

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

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

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

void	step (RField< D > const &q, RField< D > &qNew)
	Compute one step of solution of MDE, from step i to i+1. More...

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

void	computeStress (double prefactor)
	Compute stress contribution for this block. More...

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

double	ds () const
	Get contour length step size. More...

int	ns () const
	Get the number of contour length steps in this block. More...

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

Parameter File Format

Definition at line 41 of file pspc/solvers/Block.h.

Constructor & Destructor Documentation

◆ Block()

template<int D>

Pscf::Pspc::Block< D >::Block

Constructor.

Definition at line 31 of file pspc/solvers/Block.tpp.

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

◆ ~Block()

template<int D>

Pscf::Pspc::Block< D >::~Block

Destructor.

Definition at line 48 of file pspc/solvers/Block.tpp.

Member Function Documentation

◆ setDiscretization()

template<int D>

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

Initialize discretization and allocate required memory.

This function chooses a value for the number ns of contour variable grid points for this block so as to yield a value for the the actual step size length/(ns-1) as close as possible to the input parameter ds (the desired step size) consistent with the requirements that ns be odd and ns > 1. These requirements allow use of Simpson's rule for integration with respect to the contour variable s.

Parameters

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

Definition at line 52 of file pspc/solvers/Block.tpp.

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

◆ setupUnitCell()

template<int D>

void Pscf::Pspc::Block< D >::setupUnitCell ( const UnitCell< D > & unitCell )

Setup parameters that depend on the unit cell.

This should be called once after every change in unit cell parameters. Doing so marks internal variables that depends on the unit cell parameters as being "dirty" or outdated. These internal variables are actually recomputed later, in the setupSolver function, which is called within Polymer<D>::compute function before solving the modified diffusion equation (MDE) for all propagators associated with the polymer, using a pointer to the unit cell that is set in this function.

Parameters

unitCell crystallographic unit cell, defines cell dimensions

Definition at line 158 of file pspc/solvers/Block.tpp.

◆ setLength() [1/2]

template<int D>

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

virtual

Set or reset block length.

Parameters

newLength new block length

Reimplemented from Pscf::BlockDescriptor.

Definition at line 117 of file pspc/solvers/Block.tpp.

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

◆ setKuhn()

template<int D>

void Pscf::Pspc::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 148 of file pspc/solvers/Block.tpp.

◆ setupSolver()

template<int D>

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

Set solver for this block.

This should be called once after every change in w fields, the unit cell parameters, block length or kuhn length, before entering the loop used to solve the MDE for either propagator. This function is called by Polymer<D>::compute.

Parameters

w	chemical potential field for this monomer type

Definition at line 194 of file pspc/solvers/Block.tpp.

References UTIL_CHECK.

◆ step()

template<int D>

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

Compute one step of solution of MDE, from step i to i+1.

This function is called internally by the PropagatorTmpl solve function within a loop over steps. It is implemented in the Block class because the same private data structures are needed for the two propagators associated with a Block.

Parameters

q	input slic of q, from step i
qNew	ouput slice of q, from step i+1

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

References Util::Array< Data >::capacity(), Util::DArray< Data >::isAllocated(), and UTIL_CHECK.

◆ computeConcentration()

template<int D>

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

Compute concentration (volume fraction) for block by integration.

This should be called after both associated propagators are known. Upon return, grid point r of array cField() contains the integal, int ds q(r,s)q^{*}(r,L-s) times the prefactor parameter, where q(r,s) is the solution obtained from propagator(0), q^{*}(r,s) 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. The "prefactor" parameter for a system with a constant total density should be set to prefactor = phi/(L q), where phi is the overall volume fraction for this molecular species, L is the total number of monomers in the polymer species, and q is the species partition function, i.e., the spatial average of q(r,L). This function is called by Polymer<D>::compute().

Parameters

prefactor constant multiplying integral over s

Definition at line 225 of file pspc/solvers/Block.tpp.

References UTIL_CHECK.

◆ computeStress()

template<int D>

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

Compute stress contribution for this block.

This function is called by Polymer<D>::computeStress. The parameter prefactor should be the same as that passed to the function computeConcentration.

Parameters

prefactor constant multiplying integral over s

Definition at line 281 of file pspc/solvers/Block.tpp.

References Util::FSArray< Data, Capacity >::append(), and UTIL_CHECK.

◆ mesh()

template<int D>

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

inline

Get associated spatial Mesh by const reference.

Get Mesh by reference.

Definition at line 297 of file pspc/solvers/Block.h.

References UTIL_ASSERT.

◆ ds()

template<int D>

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

inline

Get contour length step size.

Get number of contour steps.

Definition at line 287 of file pspc/solvers/Block.h.

◆ ns()

template<int D>

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

inline

Get the number of contour length steps in this block.

Get number of contour steps.

Definition at line 282 of file pspc/solvers/Block.h.

◆ stress()

template<int D>

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

inline

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

Stress with respect to unit cell parameter n.

This function returns a value computed by a previous call to the computeStress function.

Parameters

n	index of unit cell parameter

Definition at line 292 of file pspc/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()

◆ step()

◆ computeConcentration()

◆ computeStress()

◆ mesh()

◆ ds()

◆ ns()

◆ stress()

◆ setId()

◆ setVertexIds()

◆ setMonomerId()

◆ setLength() [2/2]

◆ id()

◆ monomerId()

◆ vertexIds()

◆ vertexId()

◆ length()