MDE solver for one-direction of one block. More...

#include <Propagator.h>

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

Public Types
typedef RDField< D >	Field
	Generic field (function of position). More...

typedef RDField< D >	WField
	Chemical potential field type. More...

typedef RDField< D >	CField
	Monomer concentration field type. More...

typedef RDField< D >	QField
	Propagator q-field type. More...

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

	~Propagator ()
	Destructor. More...

void	setBlock (Block< D > &block)
	Associate this propagator with a block. More...

void	allocate (int ns, const Mesh< D > &mesh)
	Associate this propagator with a block. More...

void	solve ()
	Solve the modified diffusion equation (MDE) for this block. More...

void	solve (const cudaReal *head)
	Solve the MDE for a specified initial condition. More...

double	computeQ ()
	Compute and return partition function for the molecule. More...

const cudaReal *	q (int i) const
	Return q-field at specified step. More...

cudaReal *	head () const
	Return q-field at beginning of block (initial condition). More...

const cudaReal *	tail () const
	Return q-field at end of block. More...

Block< D > &	block ()
	Get the associated Block object by reference. More...

Block< D > const &	block () const
	Get the associated Block object by const reference. More...

int	ns () const
	Get the number of contour grid points. More...

bool	isAllocated () const
	Has memory been allocated for this propagator? More...

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

void	setDirectionId (int directionId)
	Associate this propagator with a direction index. More...

void	setPartner (const Propagator< D > &partner)
	Set the partner of this propagator. More...

void	addSource (const Propagator< D > &source)
	Add a propagator to the list of sources for this one. More...

void	setIsSolved (bool isSolved)
	Set the isSolved flag to true or false. More...

const Propagator< D > &	source (int id) const
	Get a source propagator. More...

const Propagator< D > &	partner () const
	Get partner propagator. More...

int	directionId () const
	Get direction index for this propagator. More...

int	nSource () const
	Number of source / prerequisite propagators. More...

bool	hasPartner () const
	Does this have a partner propagator? More...

bool	isSolved () const
	Has the modified diffusion equation been solved? More...

bool	isReady () const
	Are all source propagators are solved? More...

Protected Member Functions
void	computeHead ()
	Compute initial QField at head from tail QFields of sources. More...

Detailed Description

template<int D>
class Pscf::Pspg::Propagator< D >

MDE solver for one-direction of one block.

A fully initialized Propagator<D> has an association with a Block<D> that owns this propagator and its partner, and has an association with a Mesh<D> that describes a spatial grid, in addition to associations with partner and source Propagator<D> objects that are managed by the PropagatorTmpl base class template.

The associated Block<D> stores information required to numerically solve the modified diffusion equation (MDE), including the contour step size ds and all parameters that depend on ds. These quantities are set and stored by the block because their values must be the same for the two propagators owned by each block (i.e., this propagator and its partner). The algorithm used by a propagator to solve the the MDE simply repeatedly calls the step() function of the associated block, because that function has access to all the parameters used in the numerical solution.

Definition at line 46 of file pspg/solvers/Propagator.h.

Member Typedef Documentation

◆ Field

template<int D>

typedef RDField<D> Pscf::Pspg::Propagator< D >::Field

Generic field (function of position).

Definition at line 56 of file pspg/solvers/Propagator.h.

◆ WField

template<int D>

typedef RDField<D> Pscf::Pspg::Propagator< D >::WField

Chemical potential field type.

Definition at line 61 of file pspg/solvers/Propagator.h.

◆ CField

template<int D>

typedef RDField<D> Pscf::Pspg::Propagator< D >::CField

Monomer concentration field type.

Definition at line 66 of file pspg/solvers/Propagator.h.

◆ QField

template<int D>

typedef RDField<D> Pscf::Pspg::Propagator< D >::QField

Propagator q-field type.

Definition at line 71 of file pspg/solvers/Propagator.h.

Constructor & Destructor Documentation

◆ Propagator()

template<int D>

Pscf::Pspg::Propagator< D >::Propagator

Constructor.

Definition at line 31 of file pspg/solvers/Propagator.tpp.

◆ ~Propagator()

template<int D>

Pscf::Pspg::Propagator< D >::~Propagator

Destructor.

Definition at line 44 of file pspg/solvers/Propagator.tpp.

Member Function Documentation

◆ setBlock()

template<int D>

void Pscf::Pspg::Propagator< D >::setBlock ( Block< D > & block )

inline

Associate this propagator with a block.

Parameters

block associated Block object.

Definition at line 275 of file pspg/solvers/Propagator.h.

◆ allocate()

template<int D>

void Pscf::Pspg::Propagator< D >::allocate	(	int	ns,
		const Mesh< D > &	mesh
	)

Associate this propagator with a block.

Parameters

ns	number of contour length steps
mesh	spatial discretization mesh

Definition at line 53 of file pspg/solvers/Propagator.tpp.

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

◆ solve() [1/2]

template<int D>

void Pscf::Pspg::Propagator< D >::solve

Solve the modified diffusion equation (MDE) for this block.

This function computes an initial QField at the head of this propagator, and then solves the modified diffusion equation for the block to propagate from the head to the tail. The initial QField at the head is computed by pointwise multiplication of of the tail QFields of all source propagators.

Definition at line 109 of file pspg/solvers/Propagator.tpp.

References UTIL_CHECK.

◆ solve() [2/2]

template<int D>

void Pscf::Pspg::Propagator< D >::solve ( const cudaReal * head )

Solve the MDE for a specified initial condition.

This function solves the modified diffusion equation for this block with a specified initial condition, which is given by head parameter of the function. The function is intended for use in testing.

Parameters

head	initial condition of QField at head of block

Definition at line 132 of file pspg/solvers/Propagator.tpp.

References Pscf::Pspg::ThreadGrid::setThreadsLogical().

◆ computeQ()

template<int D>

double Pscf::Pspg::Propagator< D >::computeQ

Compute and return partition function for the molecule.

This function computes the partition function Q for the molecule as a spatial average of the product of the initial / head Qfield for this propagator and the final / tail Qfield of its partner.

Definition at line 158 of file pspg/solvers/Propagator.tpp.

References UTIL_THROW.

◆ q()

template<int D>

const cudaReal * Pscf::Pspg::Propagator< D >::q ( int i ) const

inline

Return q-field at specified step.

Parameters

i	step index

Definition at line 232 of file pspg/solvers/Propagator.h.

Referenced by Pscf::Pspg::Block< D >::computeConcentration(), Pscf::Pspg::System< D >::writeQ(), and Pscf::Pspg::System< D >::writeQSlice().

◆ head()

template<int D>

cudaReal * Pscf::Pspg::Propagator< D >::head

inline

Return q-field at beginning of block (initial condition).

Definition at line 216 of file pspg/solvers/Propagator.h.

Referenced by Pscf::Pspg::Block< D >::computeStress().

◆ tail()

template<int D>

const cudaReal * Pscf::Pspg::Propagator< D >::tail

inline

Return q-field at end of block.

Definition at line 224 of file pspg/solvers/Propagator.h.

Referenced by Pscf::Pspg::System< D >::writeQTail().

◆ block() [1/2]

template<int D>

Block< D > & Pscf::Pspg::Propagator< D >::block

inline

Get the associated Block object by reference.

Definition at line 240 of file pspg/solvers/Propagator.h.

◆ block() [2/2]

template<int D>

Block< D > const & Pscf::Pspg::Propagator< D >::block

inline

Get the associated Block object by const reference.

Definition at line 251 of file pspg/solvers/Propagator.h.

◆ ns()

template<int D>

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

inline

Get the number of contour grid points.

Definition at line 262 of file pspg/solvers/Propagator.h.

Referenced by Pscf::Pspg::System< D >::writeQ().

◆ isAllocated()

template<int D>

bool Pscf::Pspg::Propagator< D >::isAllocated

inline

Has memory been allocated for this propagator?

Definition at line 267 of file pspg/solvers/Propagator.h.

◆ computeHead()

template<int D>

void Pscf::Pspg::Propagator< D >::computeHead

protected

Compute initial QField at head from tail QFields of sources.

Definition at line 71 of file pspg/solvers/Propagator.tpp.

References Pscf::Pspg::ThreadGrid::setThreadsLogical(), and UTIL_THROW.

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

Public Types

Public Member Functions

Protected Member Functions

Detailed Description

Member Typedef Documentation

◆ Field

◆ WField

◆ CField

◆ QField

Constructor & Destructor Documentation

◆ Propagator()

◆ ~Propagator()

Member Function Documentation

◆ setBlock()

◆ allocate()

◆ solve() [1/2]

◆ solve() [2/2]

◆ computeQ()

◆ q()

◆ head()

◆ tail()

◆ block() [1/2]

◆ block() [2/2]

◆ ns()

◆ isAllocated()

◆ computeHead()