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

#include <Propagator.h>

Inheritance diagram for Pscf::R1d::Propagator:

Public Types
typedef DArray< double >	FieldT
	Generic field (function of position).
typedef DArray< double >	QFieldT
	Propagator q-field type.

Public Member Functions
	Propagator ()
	Constructor.
	~Propagator ()
	Destructor.
void	setBlock (Block &block)
	Associate this propagator with a block.
void	allocate (int ns, int nx)
	Set discretization and allocate memory.
void	reallocate (int ns)
	Reallocate memory used by this propagator.
void	solve ()
	Solve the modified diffusion equation (MDE) for this block.
void	solve (const QFieldT &head)
	Solve the MDE for a specified initial condition.
double	computeQ ()
	Compute and return partition function for the molecule.
QFieldT const &	q (int i) const
	Return q-field at specified step.
QFieldT const &	head () const
	Return q-field at beginning of block (initial condition).
QFieldT const &	tail () const
	Return q-field at end of block.
int	ns () const
	Number of values of s (or slices), including head and tail.
bool	isAllocated () const
	Has memory been allocated for this propagator?
Public Member Functions inherited from Pscf::PropagatorTmpl< Propagator >
	PropagatorTmpl ()
	Constructor.
void	setDirectionId (int directionId)
	Associate this propagator with a direction index.
void	setPartner (const Propagator &partner)
	Set the partner of this propagator.
void	addSource (const Propagator &source)
	Add a propagator to the list of sources for this one.
void	setIsSolved (bool isSolved)
	Set the isSolved flag to true or false.
void	setEndFlags (bool isHeadEnd, bool isTailEnd)
	Set flags indicating whether vertices are chain ends.
const Propagator &	source (int id) const
	Get a source propagator.
const Propagator &	partner () const
	Get partner propagator.
int	directionId () const
	Get direction index for this propagator.
int	nSource () const
	Number of source / prerequisite propagators.
bool	hasPartner () const
	Does this have a partner propagator?
bool	isHeadEnd () const
	Is the head vertex a chain end?
bool	isTailEnd () const
	Is the tail vertex a chain end?
bool	isSolved () const
	Has the modified diffusion equation been solved?
bool	isReady () const
	Are all source propagators solved?

Detailed Description

MDE solver for one-direction of one block.

Definition at line 26 of file r1d/solvers/Propagator.h.

Member Typedef Documentation

◆ FieldT

typedef DArray<double> Pscf::R1d::Propagator::FieldT

Generic field (function of position).

Definition at line 36 of file r1d/solvers/Propagator.h.

◆ QFieldT

typedef DArray<double> Pscf::R1d::Propagator::QFieldT

Propagator q-field type.

Definition at line 41 of file r1d/solvers/Propagator.h.

Constructor & Destructor Documentation

◆ Propagator()

Pscf::R1d::Propagator::Propagator ( )

Constructor.

Definition at line 21 of file r1d/solvers/Propagator.cpp.

◆ ~Propagator()

Pscf::R1d::Propagator::~Propagator ( )

Destructor.

Definition at line 31 of file r1d/solvers/Propagator.cpp.

Member Function Documentation

◆ setBlock()

void Pscf::R1d::Propagator::setBlock ( Block & block )

inline

Associate this propagator with a block.

Parameters

block associated Block object.

Definition at line 220 of file r1d/solvers/Propagator.h.

◆ allocate()

void Pscf::R1d::Propagator::allocate	(	int	ns,
		int	nx )

Set discretization and allocate memory.

Parameters

ns	number of contour length steps
nx	number of spatial steps

Definition at line 37 of file r1d/solvers/Propagator.cpp.

References ns().

◆ reallocate()

void Pscf::R1d::Propagator::reallocate ( int ns )

Reallocate memory used by this propagator.

This function is used when the value of ns is changed, which occurs during some parameter sweeps.

The parameter ns is the number of values of s at which q(r,s) is calculated, including the end values at the terminating vertices. This is one more than the number of contour variable steps.

Parameters

ns	number of slices (including end points)

Definition at line 51 of file r1d/solvers/Propagator.cpp.

References ns(), Pscf::PropagatorTmpl< Propagator >::setIsSolved(), and UTIL_CHECK.

◆ solve() [1/2]

void Pscf::R1d::Propagator::solve ( )

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

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

Definition at line 107 of file r1d/solvers/Propagator.cpp.

References Pscf::PropagatorTmpl< Propagator >::setIsSolved().

◆ solve() [2/2]

void Pscf::R1d::Propagator::solve ( const QFieldT & 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 q-field at head of block

Definition at line 119 of file r1d/solvers/Propagator.cpp.

References head(), and Pscf::PropagatorTmpl< Propagator >::setIsSolved().

◆ computeQ()

double Pscf::R1d::Propagator::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 initial/head Qfield for this propagator and the final/tail Qfield of its partner.

Definition at line 137 of file r1d/solvers/Propagator.cpp.

References Pscf::PropagatorTmpl< Propagator >::hasPartner(), head(), Pscf::PropagatorTmpl< Propagator >::isSolved(), Pscf::PropagatorTmpl< Propagator >::partner(), and UTIL_THROW.

◆ q()

Propagator::QFieldT const & Pscf::R1d::Propagator::q ( int i ) const

inline

Return q-field at specified step.

Parameters

i	step index

Definition at line 199 of file r1d/solvers/Propagator.h.

Referenced by Pscf::R1d::Block::computeConcentration(), Pscf::R1d::System::writeQ(), and Pscf::R1d::System::writeQSlice().

◆ head()

Propagator::QFieldT const & Pscf::R1d::Propagator::head ( ) const

inline

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

Definition at line 187 of file r1d/solvers/Propagator.h.

Referenced by computeQ(), and solve().

◆ tail()

Propagator::QFieldT const & Pscf::R1d::Propagator::tail ( ) const

inline

Return q-field at end of block.

Definition at line 193 of file r1d/solvers/Propagator.h.

◆ ns()

int Pscf::R1d::Propagator::ns ( ) const

inline

Number of values of s (or slices), including head and tail.

The value of ns is the number of values of s at which q(r,s) is calculated, including the end values at the terminating vertices (the head and tail). This is one more than the number of contour variable steps.

Definition at line 214 of file r1d/solvers/Propagator.h.

Referenced by allocate(), reallocate(), and Pscf::R1d::System::writeQ().

◆ isAllocated()

bool Pscf::R1d::Propagator::isAllocated ( ) const

Has memory been allocated for this propagator?

Definition at line 74 of file r1d/solvers/Propagator.cpp.

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

Public Types

Public Member Functions

Detailed Description

Member Typedef Documentation

◆ FieldT

◆ QFieldT

Constructor & Destructor Documentation

◆ Propagator()

◆ ~Propagator()

Member Function Documentation

◆ setBlock()

◆ allocate()

◆ reallocate()

◆ solve() [1/2]

◆ solve() [2/2]

◆ computeQ()

◆ q()

◆ head()

◆ tail()

◆ ns()

◆ isAllocated()