Block within a branched polymer. More...

#include <Block.h>

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

Public Types
using	BlockTmplT = BlockTmpl< Propagator<D>, RField<D> >
	Direct (parent) base class.
using	FFTT = FFT<D>
	Fast Fourier Transform (FFT) type.
using	WaveListT = WaveList<D>
	Wavelist type.
Public Types inherited from Pscf::BlockTmpl< Propagator< D >, RField< D > >
using	PropagatorT
	Modified diffusion equation solver (propagator) type.
using	FieldT
	Field type.

Public Member Functions
	Block ()
	Constructor.
	~Block ()
	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.
RField< D > &	cField ()
	Get the associated monomer concentration field.
RField< D > const &	cField () const
	Get the associated const monomer concentration field.
Setup (mutators)
void	associate (Mesh< D > const &mesh, FFT< D > const &fft, UnitCell< D > const &cell, WaveList< D > &waveList)
	Create permanent associations with related objects.
void	allocate (double ds, bool useBatchedFFT=true)
	Allocate memory and set contour step size for thread model.
void	clearUnitCellData ()
	Clear all internal data that depends on lattice parameters.
void	setLength (double newLength)
	Set or reset block length (only used in thread model).
void	setKuhn (double kuhn)
	Set or reset monomer statistical segment length.
void	setupSolver (RField< D > const &w)
	Set solver for this block.
MDE Step Functions
void	stepThread (RField< D > const &qin, RField< D > &qout) const
	Compute step of integration loop, from i to i+1.
void	stepBead (RField< D > const &qin, RField< D > &qout) const
	Compute one step of solution of MDE for the bead model.
void	stepFieldBead (RField< D > &q) const
	Apply the exponential field operator for the bead model.
void	stepBondBead (RField< D > const &qin, RField< D > &qout) const
	Compute a bond operator for the bead model.
void	stepHalfBondBead (RField< D > const &qin, RField< D > &qout) const
	Compute a half-bond operator for the bead model.
Monomer Concentration Computation
void	computeConcentrationThread (double prefactor)
	Compute unnormalized concentration for block by integration.
void	computeConcentrationBead (double prefactor)
	Compute the concentration for this block, using the bead model.
Stress Computation
void	computeStressThread (double prefactor)
	Compute stress contribution for this block, using thread model.
void	computeStressBead (double prefactor)
	Compute stress contribution for this block, using bead model.
double	stress (int n) const
	Get derivative of free energy w/ respect to a unit cell parameter.
Accessors
double	ds () const
	Contour length step size.
int	ns () const
	Number of contour length steps.
Public Member Functions inherited from Pscf::BlockTmpl< Propagator< D >, RField< D > >
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.
RField< D > &	cField ()
	Get the associated monomer concentration field.
RField< D > 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 ()=default
	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	setMonomerId (int monomerId)
	Set the monomer type id.
void	setVertexIds (int vertexId0, int vertexId1)
	Set indices of associated vertices.
virtual void	setNBead (int nBead)
	Set the number of beads in this block (only valid for bead model).
void	setPolymerType (PolymerType::Enum type)
	Set the type of the parent polymer (branched or linear).
int	id () const
	Get the id of this block (unique within the polymer).
int	monomerId () const
	Get the monomer type id for this block.
const Pair< int > &	vertexIds () const
	Get the pair of associated vertex ids.
int	vertexId (int i) const
	Get the id of one associated vertex.
double	length () const
	Get the length of this block, in the thread model.
int	nBead () const
	Get the number of beads in this block, in the bead model.
PolymerType::Enum	polymerType () const
	Get the type of the parent polymer (branched or linear).

Additional Inherited Members
Protected Member Functions inherited from Pscf::BlockTmpl< Propagator< D >, RField< D > >
	BlockTmpl ()
	Constructor.
	~BlockTmpl ()=default
	Destructor.

Detailed Description

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

Block within a branched polymer.

A Block has two Propagator<D> members and a RField<D> concentraiton field.

Specializations of Rpg::Block with D=1, 2, and 3 are directly derived from corresponding specializations of Pscf::BlockTmpl, and indirectly derived from Pscf::Edge.

Definition at line 56 of file rpg/solvers/Block.h.

Member Typedef Documentation

◆ BlockTmplT

template<int D>

using Pscf::Rpg::Block< D >::BlockTmplT = BlockTmpl< Propagator<D>, RField<D> >

Direct (parent) base class.

Definition at line 64 of file rpg/solvers/Block.h.

◆ FFTT

template<int D>

using Pscf::Rpg::Block< D >::FFTT = FFT<D>

Fast Fourier Transform (FFT) type.

Definition at line 73 of file rpg/solvers/Block.h.

◆ WaveListT

template<int D>

using Pscf::Rpg::Block< D >::WaveListT = WaveList<D>

Wavelist type.

Definition at line 76 of file rpg/solvers/Block.h.

Constructor & Destructor Documentation

◆ Block()

template<int D>

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

Constructor.

Definition at line 219 of file rpg/solvers/Block.tpp.

References propagator().

◆ ~Block()

template<int D>

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

Destructor.

Definition at line 242 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 )

Create permanent associations with related objects.

This function creates associations of this block with the Mesh, FFT, UnitCell, and WaveList objects by storing their addresses. It 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 246 of file rpg/solvers/Block.tpp.

References Pscf::Prdc::UnitCellBase< D >::nParameter(), and UTIL_CHECK.

◆ allocate()

template<int D>

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

Allocate memory and set contour step size for thread model.

This function choses a value for the number ns of contour variable grid points for this block, sets the step size, and allocates memory for several private arrays. Spatial grid dimensions are obtained from a pointers to the associated mesh.

For the thread model, if PolymerModel::isThread() is true, the value for the number ns of contour variable grid points for this block is chosen to yield a value for the the actual step size length/(ns-1) as close as possible to the input parameter ds (the target step size), consistent with the requirements that ns be an odd integer and ns > 1. These requirements allow use of Simpson's rule for integration with respect to the contour variable s to compute monomer concentration fields and stress contributions.

For the bead model, if PolymerModel::isThread() is true, the value of ns is given by nBead + 2.

Precondition: associate() must be called before this function

Parameters

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

Definition at line 269 of file rpg/solvers/Block.tpp.

References cField(), Pscf::Prdc::Cuda::FFT< D >::computeKMesh(), ds(), Pscf::PolymerModel::isBead(), Pscf::PolymerModel::isThread(), Pscf::Edge::length(), Pscf::Edge::nBead(), propagator(), and 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 a step function can be called.

Definition at line 401 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 (only used in thread model).

Precondition: PolymerModel::isThread()

Parameters

newLength new block length

Reimplemented from Pscf::Edge.

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

References Pscf::PolymerModel::isThread(), Pscf::Edge::length(), propagator(), 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 >, RField< D > >.

Definition at line 391 of file rpg/solvers/Block.tpp.

References Pscf::BlockTmpl< Propagator< D >, RField< D > >::kuhn(), and Pscf::BlockTmpl< Propagator< D >, RField< D > >::setKuhn().

◆ setupSolver()

template<int D>

void Pscf::Rpg::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, the 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 442 of file rpg/solvers/Block.tpp.

References Pscf::VecOp::divSV(), Pscf::VecOp::expVc(), Pscf::PolymerModel::isThread(), and UTIL_CHECK.

◆ stepThread()

template<int D>

void Pscf::Rpg::Block< D >::stepThread	(	RField< D > const &	qin,
		RField< D > &	qout ) const

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

This function is called internally by the Propagator::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

qin	slice i of propagator q (input)
qout	slice i+1 of propagator q (output)

Definition at line 469 of file rpg/solvers/Block.tpp.

References Pscf::Prdc::Cuda::RField< D >::associate(), Pscf::Prdc::Cuda::RFieldDft< D >::associate(), Pscf::DeviceArray< Data >::dissociate(), Pscf::VecOp::mulEqV(), Pscf::VecOp::mulEqVPair(), Pscf::VecOp::mulVVPair(), and UTIL_CHECK.

◆ stepBead()

template<int D>

void Pscf::Rpg::Block< D >::stepBead	(	RField< D > const &	qin,
		RField< D > &	qout ) const

Compute one step of solution of MDE for the bead model.

This function is called internally by the Propagator::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

qin	slice i of propagator q (input)
qout	slice i+1 of propagator q (output)

Definition at line 517 of file rpg/solvers/Block.tpp.

References stepBondBead(), and stepFieldBead().

◆ stepFieldBead()

template<int D>

void Pscf::Rpg::Block< D >::stepFieldBead ( RField< D > & q ) const

Apply the exponential field operator for the bead model.

This function applies exp( -w(r)) in-place, where w(r) is the w-field for the monomer type of this block.

Parameters

q	slice of propagator q, modified in placde

Definition at line 527 of file rpg/solvers/Block.tpp.

References Pscf::DeviceArray< Data >::capacity(), Pscf::VecOp::mulEqV(), and UTIL_CHECK.

Referenced by stepBead().

◆ stepBondBead()

template<int D>

void Pscf::Rpg::Block< D >::stepBondBead	(	RField< D > const &	qin,
		RField< D > &	qout ) const

Compute a bond operator for the bead model.

This function applies exp( -|G|^2 b^2 / 6) in Fourier space. To do so, it peforms a forward FFT, multplication in k-space, and an inverse FFT.

Parameters

qin	slice i of propagator q (input)
qout	slice i+1 of propagator q (output)

Definition at line 541 of file rpg/solvers/Block.tpp.

References Pscf::DeviceArray< Data >::capacity(), Pscf::VecOp::mulEqV(), and UTIL_CHECK.

Referenced by stepBead().

◆ stepHalfBondBead()

template<int D>

void Pscf::Rpg::Block< D >::stepHalfBondBead	(	RField< D > const &	qin,
		RField< D > &	qout ) const

Compute a half-bond operator for the bead model.

This function applies exp( -|G|^2 b^2 / 12) in Fourier space. To do so, it peforms a forward FFT, multplication in k-space, and an inverse FFT.

Parameters

qin	slice i of propagator q (input)
qout	slice i+1 of propagator q (output)

Definition at line 567 of file rpg/solvers/Block.tpp.

References Pscf::DeviceArray< Data >::capacity(), Pscf::VecOp::mulEqV(), and UTIL_CHECK.

◆ computeConcentrationThread()

template<int D>

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

Compute unnormalized concentration for block by integration.

The "prefactor" parameter must equal phi/(L q), where L is the total length of all blocks in the polymer species and q is the species partition function.

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 multiplying integral over s

Definition at line 590 of file rpg/solvers/Block.tpp.

References cField(), Pscf::VecOp::eqS(), Pscf::VecOp::mulEqS(), propagator(), Pscf::Rp::Propagator< D, T >::q(), and UTIL_CHECK.

◆ computeConcentrationBead()

template<int D>

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

Compute the concentration for this block, using the bead model.

This function is called by Polymer::compute if a bead model is is used.

The "prefactor" parameter must equal phi/(N q), where N is the total number of beads owned by all blocks of the polymer, and q is the species partition function.

Upon return, grid point r of array cField() contains the sum sum_s ds q(r,s) q^{*}(r,N-s) exp(W(r)*ds) over beads owned by this block times the "prefactor" parameter, where q(r,s) and q^{*}(r,s) are propagators associated with different directions.

Parameters

prefactor constant multiplying sum over beads

Definition at line 626 of file rpg/solvers/Block.tpp.

References cField(), Pscf::VecOp::eqS(), Pscf::VecOp::mulEqS(), propagator(), Pscf::Rp::Propagator< D, T >::q(), and UTIL_CHECK.

◆ computeStressThread()

template<int D>

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

Compute stress contribution for this block, using thread model.

This function is called by Polymer<D>::computeStress. The prefactor is equal to that used in computeConcentrationThread.

Parameters

prefactor constant multiplying integral over s

Definition at line 656 of file rpg/solvers/Block.tpp.

References Util::FSArray< Data, Capacity >::append(), Pscf::PropagatorTmpl< QT >::isSolved(), Pscf::PolymerModel::isThread(), Pscf::BlockTmpl< Propagator< D >, RField< D > >::kuhn(), propagator(), Pscf::Rp::Propagator< D, T >::q(), Pscf::Rpg::Propagator< D >::qAll(), Pscf::Reduce::sum(), and UTIL_CHECK.

◆ computeStressBead()

template<int D>

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

Compute stress contribution for this block, using bead model.

This function is called by Polymer<D>::computeStress. The prefactor is equal to that used in computeConcentrationBead.

Parameters

prefactor constant multiplying sum over beads

Definition at line 775 of file rpg/solvers/Block.tpp.

References Util::FSArray< Data, Capacity >::append(), Util::FSArray< Data, Capacity >::clear(), Pscf::PolymerModel::isBead(), Pscf::PropagatorTmpl< QT >::isHeadEnd(), Pscf::PropagatorTmpl< QT >::isSolved(), Pscf::PropagatorTmpl< QT >::isTailEnd(), Pscf::BlockTmpl< Propagator< D >, RField< D > >::kuhn(), Pscf::VecOp::mulEqV(), propagator(), Pscf::Rp::Propagator< D, T >::q(), Pscf::Rpg::Propagator< D >::qAll(), Pscf::Reduce::sum(), and UTIL_CHECK.

◆ stress()

template<int D>

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

inline

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

Parameters

n	unit cell parameter index

Definition at line 462 of file rpg/solvers/Block.h.

◆ ds()

template<int D>

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

inline

Contour length step size.

Definition at line 457 of file rpg/solvers/Block.h.

Referenced by allocate().

◆ ns()

template<int D>

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

inline

Number of contour length steps.

Definition at line 452 of file rpg/solvers/Block.h.

◆ propagator() [1/2]

template<int D>

Propagator< D > & Pscf::BlockTmpl< Propagator< D >, RField< D > >::propagator ( int directionId )

Get a Propagator for a specified direction.

For a block with v0 = vertexId(0) and v1 = vertexId(1), propagator(0) propagates from vertex v0 to v1, while propagator(1) propagates from vertex v1 to v0.

Parameters

directionId integer index for direction (0 or 1)

Referenced by allocate(), Block(), computeConcentrationBead(), computeConcentrationThread(), computeStressBead(), computeStressThread(), and setLength().

◆ propagator() [2/2]

template<int D>

Propagator< D > const & Pscf::BlockTmpl< Propagator< D >, RField< D > >::propagator ( int directionId ) const

Get a const Propagator for a specified direction.

See above for number conventions.

Parameters

directionId integer index for direction (0 or 1)

◆ cField() [1/2]

template<int D>

RField< D > & Pscf::BlockTmpl< Propagator< D >, RField< D > >::cField ( )

Get the associated monomer concentration field.

Referenced by allocate(), computeConcentrationBead(), and computeConcentrationThread().

◆ cField() [2/2]

template<int D>

RField< D > const & Pscf::BlockTmpl< Propagator< D >, RField< D > >::cField ( ) const

Get the associated const monomer concentration field.

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

Public Types

Public Member Functions

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ BlockTmplT

◆ FFTT

◆ WaveListT

Constructor & Destructor Documentation

◆ Block()

◆ ~Block()

Member Function Documentation

◆ associate()

◆ allocate()

◆ clearUnitCellData()

◆ setLength()

◆ setKuhn()

◆ setupSolver()

◆ stepThread()

◆ stepBead()

◆ stepFieldBead()

◆ stepBondBead()

◆ stepHalfBondBead()

◆ computeConcentrationThread()

◆ computeConcentrationBead()

◆ computeStressThread()

◆ computeStressBead()

◆ stress()

◆ ds()

◆ ns()

◆ propagator() [1/2]

◆ propagator() [2/2]

◆ cField() [1/2]

◆ cField() [2/2]