Template for an MDE solver and descriptor for a block polymer. More...

#include <PolymerTmpl.h>

Inheritance diagram for Pscf::PolymerTmpl< BT >:

Public Types
using	BlockT = BT
	Block of a block polymer.
using	PropagatorT = typename BT::PropagatorT
	Modified diffusion equation solver for one block, in one direction.
Public Types inherited from Pscf::Species
enum	Ensemble
	Statistical ensemble for number of molecules. More...
Public Types inherited from Util::Serializable
typedef BinaryFileOArchive	OArchive
	Type of output archive used by save method.
typedef BinaryFileIArchive	IArchive
	Type of input archive used by load method.

Public Member Functions
	PolymerTmpl ()
	Constructor.
	~PolymerTmpl ()
	Destructor.
virtual void	readParameters (std::istream &in)
	Read and initialize.
virtual void	solve (double phiTot=1.0)
	Solve modified diffusion equation for all propagators.
const Vertex &	vertex (int id) const
	Get a specified Vertex by const reference.
Pair< int > const &	propagatorId (int id) const
	Get a propagator identifier, indexed by order of computation.
Pair< int > const &	path (int is, int it) const
	Get an id for a propagator from one vertex towards a target.
int	nBlock () const
	Number of blocks.
int	nVertex () const
	Number of vertices (junctions and chain ends).
int	nPropagator () const
	Number of propagators (2*nBlock).
double	length () const
	Sum of the lengths of all blocks in the polymer (thread model).
int	nBead () const
	Total number of beads in the polymer (bead model).
PolymerType::Enum	type () const
	Get Polymer type (Branched or Linear)
double	phi () const
	Get the overall volume fraction for this species.
double	mu () const
	Get the chemical potential for this species (units kT=1).
double	q () const
	Get the molecular partition function for this species.
Ensemble	ensemble () const
	Get the statistical ensemble for this species (open or closed).
Accessors (objects, by reference)
Edge &	edge (int id) final
	Get a specified Edge (block descriptor) by non-const reference.
Edge const &	edge (int id) const final
	Get a specified Edge (block descriptor) by const reference.
BT &	block (int id)
	Get a specified Block (solver and descriptor).
BT const &	block (int id) const
	Get a specified Block (solver and descriptor) by const reference.
PropagatorT &	propagator (int blockId, int directionId)
	Get the propagator for a specific block and direction (non-const).
PropagatorT const &	propagator (int blockId, int directionId) const
	Get the propagator for a specific block and direction (const).
PropagatorT &	propagator (int id)
	Get a propagator indexed in order of computation (non-const).
Public Member Functions inherited from Pscf::PolymerSpecies
	PolymerSpecies ()
	Constructor.
	~PolymerSpecies ()
	Destructor.
const Vertex &	vertex (int id) const
	Get a specified Vertex by const reference.
int	nBlock () const
	Number of blocks.
int	nVertex () const
	Number of vertices (junctions and chain ends).
int	nPropagator () const
	Number of propagators (2*nBlock).
double	length () const
	Sum of the lengths of all blocks in the polymer (thread model).
int	nBead () const
	Total number of beads in the polymer (bead model).
PolymerType::Enum	type () const
	Get Polymer type (Branched or Linear)
Pair< int > const &	propagatorId (int id) const
	Get a propagator identifier, indexed by order of computation.
Pair< int > const &	path (int is, int it) const
	Get an id for a propagator from one vertex towards a target.
Public Member Functions inherited from Pscf::Species
	Species ()
	Default constructor.
double	phi () const
	Get the overall volume fraction for this species.
double	mu () const
	Get the chemical potential for this species (units kT=1).
double	q () const
	Get the molecular partition function for this species.
Ensemble	ensemble () const
	Get the statistical ensemble for this species (open or closed).
void	setPhi (double phi)
	Set value of phi (volume fraction), if ensemble is closed.
void	setMu (double mu)
	Set value of mu (chemical potential), if ensemble is closed.
Public Member Functions inherited from Util::ParamComposite
	ParamComposite ()
	Constructor.
	ParamComposite (const ParamComposite &other)
	Copy constructor.
	ParamComposite (int capacity)
	Constructor.
virtual	~ParamComposite ()
	Virtual destructor.
void	resetParam ()
	Resets ParamComposite to its empty state.
virtual void	readParam (std::istream &in)
	Read the parameter file block.
virtual void	readParamOptional (std::istream &in)
	Read optional parameter file block.
virtual void	writeParam (std::ostream &out) const
	Write all parameters to an output stream.
virtual void	load (Serializable::IArchive &ar)
	Load all parameters from an input archive.
virtual void	loadOptional (Serializable::IArchive &ar)
	Load an optional ParamComposite.
virtual void	loadParameters (Serializable::IArchive &ar)
	Load state from archive, without adding Begin and End lines.
virtual void	save (Serializable::OArchive &ar)
	Saves all parameters to an archive.
void	saveOptional (Serializable::OArchive &ar)
	Saves isActive flag, and then calls save() iff isActive is true.
void	readParamComposite (std::istream &in, ParamComposite &child, bool next=true)
	Add and read a required child ParamComposite.
void	readParamCompositeOptional (std::istream &in, ParamComposite &child, bool next=true)
	Add and attempt to read an optional child ParamComposite.
template<typename Type>
ScalarParam< Type > &	read (std::istream &in, const char *label, Type &value)
	Add and read a new required ScalarParam < Type > object.
template<typename Type>
ScalarParam< Type > &	readOptional (std::istream &in, const char *label, Type &value)
	Add and read a new optional ScalarParam < Type > object.
template<typename Type>
CArrayParam< Type > &	readCArray (std::istream &in, const char label, Type value, int n)
	Add and read a required C array parameter.
template<typename Type>
CArrayParam< Type > &	readOptionalCArray (std::istream &in, const char label, Type value, int n)
	Add and read an optional C array parameter.
template<typename Type>
DArrayParam< Type > &	readDArray (std::istream &in, const char *label, DArray< Type > &array, int n)
	Add and read a required DArray < Type > parameter.
template<typename Type>
DArrayParam< Type > &	readOptionalDArray (std::istream &in, const char *label, DArray< Type > &array, int n)
	Add and read an optional DArray < Type > parameter.
template<typename Type, int N>
FArrayParam< Type, N > &	readFArray (std::istream &in, const char *label, FArray< Type, N > &array)
	Add and read a required FArray < Type, N > array parameter.
template<typename Type, int N>
FArrayParam< Type, N > &	readOptionalFArray (std::istream &in, const char *label, FArray< Type, N > &array)
	Add and read an optional FArray < Type, N > array parameter.
template<typename Type, int N>
FSArrayParam< Type, N > &	readFSArray (std::istream &in, const char *label, FSArray< Type, N > &array, int size)
	Add and read a required FSArray < Type, N > array parameter.
template<typename Type, int N>
FSArrayParam< Type, N > &	readOptionalFSArray (std::istream &in, const char *label, FSArray< Type, N > &array, int size)
	Add and read an optional FSArray < Type, N > array parameter.
template<typename Type>
CArray2DParam< Type > &	readCArray2D (std::istream &in, const char label, Type value, int m, int n, int np)
	Add and read a required CArray2DParam < Type > 2D C-array.
template<typename Type>
CArray2DParam< Type > &	readOptionalCArray2D (std::istream &in, const char label, Type value, int m, int n, int np)
	Add and read an optional CArray2DParam < Type > 2D C-array parameter.
template<typename Type>
DMatrixParam< Type > &	readDMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int m, int n)
	Add and read a required DMatrix < Type > matrix parameter.
template<typename Type>
DMatrixParam< Type > &	readOptionalDMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int m, int n)
	Add and read an optional DMatrix < Type > matrix parameter.
template<typename Type>
DSymmMatrixParam< Type > &	readDSymmMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int n)
	Add and read a required symmetrix DMatrix.
template<typename Type>
DSymmMatrixParam< Type > &	readOptionalDSymmMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int n)
	Add and read an optional DMatrix matrix parameter.
Begin &	readBegin (std::istream &in, const char *label, bool isRequired=true)
	Add and read a class label and opening bracket.
End &	readEnd (std::istream &in)
	Add and read the closing bracket.
Blank &	readBlank (std::istream &in)
	Add and read a new Blank object, representing a blank line.
void	loadParamComposite (Serializable::IArchive &ar, ParamComposite &child, bool next=true)
	Add and load a required child ParamComposite.
void	loadParamCompositeOptional (Serializable::IArchive &ar, ParamComposite &child, bool next=true)
	Add and load an optional child ParamComposite if isActive.
template<typename Type>
ScalarParam< Type > &	loadParameter (Serializable::IArchive &ar, const char *label, Type &value, bool isRequired)
	Add and load a new ScalarParam < Type > object.
template<typename Type>
ScalarParam< Type > &	loadParameter (Serializable::IArchive &ar, const char *label, Type &value)
	Add and load new required ScalarParam < Type > object.
template<typename Type>
CArrayParam< Type > &	loadCArray (Serializable::IArchive &ar, const char label, Type value, int n, bool isRequired)
	Add a C array parameter and load its elements.
template<typename Type>
CArrayParam< Type > &	loadCArray (Serializable::IArchive &ar, const char label, Type value, int n)
	Add and load a required CArrayParam< Type > array parameter.
template<typename Type>
DArrayParam< Type > &	loadDArray (Serializable::IArchive &ar, const char *label, DArray< Type > &array, int n, bool isRequired)
	Add an load a DArray < Type > array parameter.
template<typename Type>
DArrayParam< Type > &	loadDArray (Serializable::IArchive &ar, const char *label, DArray< Type > &array, int n)
	Add and load a required DArray< Type > array parameter.
template<typename Type, int N>
FArrayParam< Type, N > &	loadFArray (Serializable::IArchive &ar, const char *label, FArray< Type, N > &array, bool isRequired)
	Add and load an FArray < Type, N > fixed-size array parameter.
template<typename Type, int N>
FArrayParam< Type, N > &	loadFArray (Serializable::IArchive &ar, const char *label, FArray< Type, N > &array)
	Add and load a required FArray < Type > array parameter.
template<typename Type, int N>
FSArrayParam< Type, N > &	loadFSArray (Serializable::IArchive &ar, const char *label, FSArray< Type, N > &array, int size, bool isRequired)
	Add and load an FSArray < Type, N > array parameter.
template<typename Type, int N>
FSArrayParam< Type, N > &	loadFSArray (Serializable::IArchive &ar, const char *label, FSArray< Type, N > &array, int size)
	Add and load a required FSArray < Type > array parameter.
template<typename Type>
CArray2DParam< Type > &	loadCArray2D (Serializable::IArchive &ar, const char label, Type value, int m, int n, int np, bool isRequired)
	Add and load a CArray2DParam < Type > C 2D array parameter.
template<typename Type>
CArray2DParam< Type > &	loadCArray2D (Serializable::IArchive &ar, const char label, Type value, int m, int n, int np)
	Add and load a required < Type > matrix parameter.
template<typename Type>
DMatrixParam< Type > &	loadDMatrix (Serializable::IArchive &ar, const char *label, DMatrix< Type > &matrix, int m, int n, bool isRequired)
	Add and load a DMatrixParam < Type > matrix parameter.
template<typename Type>
DMatrixParam< Type > &	loadDMatrix (Serializable::IArchive &ar, const char *label, DMatrix< Type > &matrix, int m, int n)
	Add and load a required DMatrixParam < Type > matrix parameter.
template<typename Type>
DSymmMatrixParam< Type > &	loadDSymmMatrix (Serializable::IArchive &ar, const char *label, DMatrix< Type > &matrix, int n, bool isRequired)
	Add and load a symmetric DSymmMatrixParam < Type > matrix parameter.
template<typename Type>
DSymmMatrixParam< Type > &	loadDSymmMatrix (Serializable::IArchive &ar, const char *label, DMatrix< Type > &matrix, int n)
	Add and load a required DSymmMatrixParam < Type > matrix parameter.
void	addParamComposite (ParamComposite &child, bool next=true)
	Add a child ParamComposite object to the format array.
Begin &	addBegin (const char *label)
	Add a Begin object representing a class name and bracket.
End &	addEnd ()
	Add a closing bracket.
Blank &	addBlank ()
	Create and add a new Blank object, representing a blank line.
std::string	className () const
	Get class name string.
bool	isRequired () const
	Is this ParamComposite required in the input file?
bool	isActive () const
	Is this parameter active?
Public Member Functions inherited from Util::ParamComponent
virtual	~ParamComponent ()
	Destructor.
void	setIndent (const ParamComponent &parent, bool next=true)
	Set indent level.
std::string	indent () const
	Return indent string for this object (string of spaces).
template<class Archive>
void	serialize (Archive &ar, const unsigned int version)
	Serialize this ParamComponent as a string.
Public Member Functions inherited from Util::Serializable
virtual	~Serializable ()
	Destructor.
Public Member Functions inherited from Util::MpiFileIo
	MpiFileIo ()
	Constructor.
	MpiFileIo (const MpiFileIo &other)
	Copy constructor.
bool	isIoProcessor () const
	Can this processor do file I/O ?

Protected Member Functions
void	allocateBlocks () final
	Allocate array of Block objects.
void	readBlocks (std::istream &in) final
	Read array of data for blocks from parameter file.
Protected Member Functions inherited from Pscf::PolymerSpecies
virtual void	makePlan ()
	Make a plan for order in which propagators should be computed.
void	makePaths ()
	Create a matrix of vertex-to-vertex path signposts.
Protected Member Functions inherited from Pscf::Species
void	setQ (double q)
	Set q and compute phi or mu (depending on the ensemble).
void	setClassName (const char *className)
	Set class name string.
void	setIsRequired (bool isRequired)
	Set or unset the isActive flag.
void	setIsActive (bool isActive)
	Set or unset the isActive flag.
void	setParent (ParamComponent &param, bool next=true)
	Set this to the parent of a child component.
void	addComponent (ParamComponent &param, bool isLeaf=true)
	Add a new ParamComponent object to the format array.
template<typename Type>
ScalarParam< Type > &	add (std::istream &in, const char *label, Type &value, bool isRequired=true)
	Add a new required ScalarParam < Type > object.
template<typename Type>
CArrayParam< Type > &	addCArray (std::istream &in, const char label, Type value, int n, bool isRequired=true)
	Add (but do not read) a required C array parameter.
template<typename Type>
DArrayParam< Type > &	addDArray (std::istream &in, const char *label, DArray< Type > &array, int n, bool isRequired=true)
	Add (but do not read) a DArray < Type > parameter.
template<typename Type, int N>
FArrayParam< Type, N > &	addFArray (std::istream &in, const char *label, FArray< Type, N > &array, bool isRequired=true)
	Add (but do not read) a FArray < Type, N > array parameter.
template<typename Type, int N>
FSArrayParam< Type, N > &	addFSArray (std::istream &in, const char *label, FSArray< Type, N > &array, int size, bool isRequired=true)
	Add (but do not read) a FSArray < Type, N > array parameter.
template<typename Type>
CArray2DParam< Type > &	addCArray2D (std::istream &in, const char label, Type value, int m, int n, int np, bool isRequired=true)
	Add (but do not read) a CArray2DParam < Type > 2D C-array.
template<typename Type>
DMatrixParam< Type > &	addDMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int m, int n, bool isRequired=true)
	Add and read a required DMatrix < Type > matrix parameter.
Protected Member Functions inherited from Util::ParamComponent
	ParamComponent ()
	Constructor.
	ParamComponent (const ParamComponent &other)
	Copy constructor.

Additional Inherited Members
Static Public Member Functions inherited from Util::ParamComponent
static void	initStatic ()
	Initialize static echo member to false.
static void	setEcho (bool echo=true)
	Enable or disable echoing for all subclasses of ParamComponent.
static bool	echo ()
	Get echo parameter.

Detailed Description

template<class BT>
class Pscf::PolymerTmpl< BT >

Template for an MDE solver and descriptor for a block polymer.

Class template argument BT is an alias for a class that represents a block of a block polymer. By convention, this is a class named Block defined in each implementation-level sub-namespace of Pscf. Each such namespace contains a class named Block that is a subclass of Pscf::Edge, and a class named Polymer that is a subclass of the template instantiation PolymerTmpl<Block>.

A PolymerTmpl<Block> object has an array of Block objects, as well as an array of Vertex objects inherited from the PolymerSpecies base class. Each Block has two Propagator MDE solver objects associated with the two directions along each block.

The solve() member function solves the modified diffusion equation (MDE) for all propagators in the molecule (i.e., all blocks, in both directions) in a pre-defined order.

Definition at line 49 of file PolymerTmpl.h.

Member Typedef Documentation

◆ BlockT

template<class BT>

using Pscf::PolymerTmpl< BT >::BlockT = BT

Block of a block polymer.

Definition at line 59 of file PolymerTmpl.h.

◆ PropagatorT

template<class BT>

using Pscf::PolymerTmpl< BT >::PropagatorT = typename BT::PropagatorT

Modified diffusion equation solver for one block, in one direction.

Definition at line 64 of file PolymerTmpl.h.

Constructor & Destructor Documentation

◆ PolymerTmpl()

template<class BT>

Pscf::PolymerTmpl< BT >::PolymerTmpl ( )

Constructor.

Definition at line 23 of file PolymerTmpl.tpp.

References Pscf::PolymerSpecies::PolymerSpecies(), and Util::ParamComposite::setClassName().

Referenced by edge().

◆ ~PolymerTmpl()

template<class BT>

Pscf::PolymerTmpl< BT >::~PolymerTmpl ( )

Destructor.

Definition at line 32 of file PolymerTmpl.tpp.

Member Function Documentation

◆ readParameters()

template<class BT>

void Pscf::PolymerTmpl< BT >::readParameters ( std::istream & in )

virtual

Read and initialize.

Parameters

in	input parameter stream

Reimplemented from Pscf::PolymerSpecies.

Definition at line 53 of file PolymerTmpl.tpp.

References Pscf::PolymerSpecies::readParameters().

◆ solve()

template<class BT>

void Pscf::PolymerTmpl< BT >::solve ( double phiTot = 1.0 )

virtual

Solve modified diffusion equation for all propagators.

Upon return, all propagators for all blocks, molecular partition function q, phi and mu are all set. The implementation of PolymerTmpl::solve() the calls the solve() function for all propagators in the molecule in a predeternined order, then computes q, and finally computes mu from phi or phi from mu, depending on the ensemble (open or closed) for this species. This solve() function does not compute monomer concentration field.

Each implementation-level namespace defines a concrete subclass of PolymerTmpl<BT> that is named Polymer by convention. Each such Polymer class defines a function named "compute" that takes an array of chemical fields (w-fields) as an argument, and that calls PolymerTmpl<BT>::solve internally. Before calling the solve() function declared here, the Polymer::compute() function must pass pass the w-fields and any other required mutable data to all Block objects in order to set up the MDE solver for each block. After calling the solve() function, the Polymer::compute function must also compute monomer concentrations for all blocks, each of which is stored in a field container owned by the associated Block.

The optional parameter phiTot is only relevant to problems involving a Mask that excludes material from part of the unit cell, as done to define thin film problems.

Parameters

phiTot fraction of unit cell volume occupied by material

Definition at line 154 of file PolymerTmpl.tpp.

References block(), nPropagator(), propagator(), Pscf::Species::setQ(), and UTIL_CHECK.

◆ edge() [1/2]

template<class BT>

Edge & Pscf::PolymerTmpl< BT >::edge ( int id )

inlinefinalvirtual

Get a specified Edge (block descriptor) by non-const reference.

The edge member functions implements pure virtual functions defined by the PolymerSpecies base class, and provide access to each Block as a reference to an Edge (a block descriptor).

Parameters

id	block index, 0 <= id < nBlock

Implements Pscf::PolymerSpecies.

Reimplemented in Pscf::Rpc::Polymer< D >, and Pscf::Rpg::Polymer< D >.

Definition at line 237 of file PolymerTmpl.h.

References edge(), and PolymerTmpl().

Referenced by edge().

◆ edge() [2/2]

template<class BT>

Edge const & Pscf::PolymerTmpl< BT >::edge ( int id ) const

inlinefinalvirtual

Get a specified Edge (block descriptor) by const reference.

Parameters

id	block index, 0 <= id < nBlock

Implements Pscf::PolymerSpecies.

Reimplemented in Pscf::Rpc::Polymer< D >, and Pscf::Rpg::Polymer< D >.

Definition at line 245 of file PolymerTmpl.h.

◆ block() [1/2]

template<class BT>

BT & Pscf::PolymerTmpl< BT >::block ( int id )

inline

Get a specified Block (solver and descriptor).

Parameters

id	block index, 0 <= id < nBlock

Definition at line 253 of file PolymerTmpl.h.

Referenced by propagator(), propagator(), and solve().

◆ block() [2/2]

template<class BT>

BT const & Pscf::PolymerTmpl< BT >::block ( int id ) const

inline

Get a specified Block (solver and descriptor) by const reference.

Parameters

id	block index, 0 <= id < nBlock

Definition at line 261 of file PolymerTmpl.h.

◆ propagator() [1/3]

template<class BT>

BT::PropagatorT & Pscf::PolymerTmpl< BT >::propagator	(	int	blockId,
		int	directionId )

inline

Get the propagator for a specific block and direction (non-const).

For an edge that terminates at vertices with vertex indices given by the return values of Edge::vertexId(0) and Edge::vertexId(1):

direction 0 propagates from vertexId(0) to vertexId(1)
direction 1 propagates from vertexId(1) to vertexId(0)

Parameters

blockId	integer index of associated block
directionId	integer index for direction (0 or 1)

Definition at line 270 of file PolymerTmpl.h.

References block().

Referenced by propagator(), solve(), Pscf::R1d::System::writeQ(), Pscf::R1d::System::writeQSlice(), Pscf::R1d::System::writeQTail(), and Pscf::R1d::FieldIo::writeVertexQ().

◆ propagator() [2/3]

template<class BT>

BT::PropagatorT const & Pscf::PolymerTmpl< BT >::propagator	(	int	blockId,
		int	directionId ) const

inline

Get the propagator for a specific block and direction (const).

Parameters

blockId	integer index of associated block
directionId	integer index for direction (0 or 1)

Definition at line 279 of file PolymerTmpl.h.

References block().

◆ propagator() [3/3]

template<class BT>

BT::PropagatorT & Pscf::PolymerTmpl< BT >::propagator ( int id )

inline

Get a propagator indexed in order of computation (non-const).

The propagator index argument must satisfy 0 <= id < 2*nBlock.

Parameters

id	propagator index, in order of computation plan

Definition at line 287 of file PolymerTmpl.h.

References propagator(), and propagatorId().

◆ allocateBlocks()

template<class BT>

void Pscf::PolymerTmpl< BT >::allocateBlocks ( )

finalprotectedvirtual

Allocate array of Block objects.

Implements Pscf::PolymerSpecies.

Definition at line 39 of file PolymerTmpl.tpp.

References nBlock().

◆ readBlocks()

template<class BT>

void Pscf::PolymerTmpl< BT >::readBlocks ( std::istream & in )

finalprotectedvirtual

Read array of data for blocks from parameter file.

Parameters

in	parameter input stream

Implements Pscf::PolymerSpecies.

Definition at line 46 of file PolymerTmpl.tpp.

References nBlock(), and Util::ParamComposite::readDArray().

◆ vertex()

template<class BT>

Vertex const & Pscf::PolymerSpecies::vertex ( int id ) const

inline

Get a specified Vertex by const reference.

Chain ends and block junctions are all vertices.

Parameters

id	vertex index, 0 <= id < nVertex

Definition at line 124 of file PolymerSpecies.h.

Referenced by Pscf::R1d::FieldIo::writeVertexQ().

◆ propagatorId()

template<class BT>

Pair< int > const & Pscf::PolymerSpecies::propagatorId ( int id ) const

inline

Get a propagator identifier, indexed by order of computation.

The return value is a pair of integers that identifies a directed edge, or a propagator. The first integer is a block index between 0 and nBlock - 1, and the second is a propagator direction id, which must be 0 or 1. By convention, direction 0 of Edge i propagates from vertex edge(i).vertexId(0) to vertex edge(i).vertexId(1), while direction 1 propagates in the other direction, from edge(i).vertexId(1) to edge(i).vertexId(0).

The propagators are indexed in an order that is computed by the protected function PolymerSpecies::makePlan. The indexing is chosen such that, if MDEs for different propagators are solved in sequential order by propagator index, then information required to construct the initial condition for the MDE within each propagator (the source slice) is guaranteed to be available from the solution of previous calculations.

Parameters

id	propagator index, in order of computation plan

Definition at line 192 of file PolymerSpecies.h.

Referenced by propagator().

◆ path()

template<class BT>

Pair< int > const & Pscf::PolymerSpecies::path	(	int	is,
		int	it ) const

inline

Get an id for a propagator from one vertex towards a target.

For is != it, the return value is an identifier for an outgoing propagator that begins at the source vertex (vertex index is) and is the first edge of the directed path that leads from the source vertex to the target vertex (vertex id it). The return value is a pair of integers analogous to that returned by the propagatorId(int) member function, for which the first element is a block index and the second element is a direction id (0 or 1) for the propagator direction for that block that is outgoing from from the source vertex along the unique path leading to the target vertex. The requirement that the propagator be outgoing from vertex is implies that if path(is, it) == [ib, id], then edge(ib).vertexId(id) == is.

Parameters

is	index of the source vertex
it	index of the target vertex

Definition at line 212 of file PolymerSpecies.h.

◆ nBlock()

template<class BT>

int Pscf::PolymerSpecies::nBlock ( ) const

inline

Number of blocks.

Definition at line 133 of file PolymerSpecies.h.

Referenced by allocateBlocks(), readBlocks(), Pscf::R1d::System::writeQ(), Pscf::R1d::System::writeQSlice(), Pscf::R1d::System::writeQTail(), and Pscf::R1d::FieldIo::writeVertexQ().

◆ nVertex()

template<class BT>

int Pscf::PolymerSpecies::nVertex ( ) const

inline

Number of vertices (junctions and chain ends).

A theorem of graph theory tells us that, for any linear or acyclic branched polymer, nVertex = nBlock + 1.

Definition at line 141 of file PolymerSpecies.h.

◆ nPropagator()

template<class BT>

int Pscf::PolymerSpecies::nPropagator ( ) const

inline

Number of propagators (2*nBlock).

Definition at line 146 of file PolymerSpecies.h.

Referenced by solve().

◆ length()

template<class BT>

double Pscf::PolymerSpecies::length ( ) const

Sum of the lengths of all blocks in the polymer (thread model).

Precondition: PolymerModel::isThread()

Definition at line 153 of file PolymerSpecies.cpp.

Referenced by Pscf::R1d::System::computeFreeEnergy().

◆ nBead()

template<class BT>

int Pscf::PolymerSpecies::nBead ( ) const

Total number of beads in the polymer (bead model).

Precondition: PolymerModel::isBead()

Definition at line 160 of file PolymerSpecies.cpp.

◆ type()

template<class BT>

PolymerType::Enum Pscf::PolymerSpecies::type ( ) const

inline

Get Polymer type (Branched or Linear)

Definition at line 165 of file PolymerSpecies.h.

◆ phi()

template<class BT>

double Pscf::Species::phi ( ) const

inline

Get the overall volume fraction for this species.

Definition at line 62 of file Species.h.

Referenced by Pscf::R1d::System::computeFreeEnergy(), and ensemble().

◆ mu()

template<class BT>

double Pscf::Species::mu ( ) const

inline

Get the chemical potential for this species (units kT=1).

Definition at line 67 of file Species.h.

Referenced by Pscf::R1d::System::computeFreeEnergy(), and ensemble().

◆ q()

template<class BT>

double Pscf::Species::q ( ) const

inline

Get the molecular partition function for this species.

Definition at line 72 of file Species.h.

Referenced by ensemble().

◆ ensemble()

template<class BT>

Species::Ensemble Pscf::Species::ensemble ( ) const

inline

Get the statistical ensemble for this species (open or closed).

Definition at line 77 of file Species.h.

References mu(), phi(), and q().

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

Public Types

Public Member Functions

Protected Member Functions

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ BlockT

◆ PropagatorT

Constructor & Destructor Documentation

◆ PolymerTmpl()

◆ ~PolymerTmpl()

Member Function Documentation

◆ readParameters()

◆ solve()

◆ edge() [1/2]

◆ edge() [2/2]

◆ block() [1/2]

◆ block() [2/2]

◆ propagator() [1/3]

◆ propagator() [2/3]

◆ propagator() [3/3]

◆ allocateBlocks()

◆ readBlocks()

◆ vertex()

◆ propagatorId()

◆ path()

◆ nBlock()

◆ nVertex()

◆ nPropagator()

◆ length()

◆ nBead()

◆ type()

◆ phi()

◆ mu()

◆ q()

◆ ensemble()