Pscf::PolymerTmpl< Block > Class Template Reference

Descriptor and MDE solver for an acyclic branched block polymer. More...

#include <PolymerTmpl.h>

Inheritance diagram for Pscf::PolymerTmpl< Block >:

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.
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.
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 ()
	Get the statistical ensemble for this species (open or closed).
Accessors (objects, by reference)
virtual Edge &	edge (int id)
	Get a specified Edge (block descriptor) by non-const reference.
virtual Edge const &	edge (int id) const
	Get a specified Edge (block descriptor) by const reference.
Block &	block (int id)
	Get a specified Block (block solver and descriptor)
Block const &	block (int id) const
	Get a specified Block (solver and descriptor) by const reference.
Propagator &	propagator (int blockId, int directionId)
	Get the Propagator for a specific block and direction (non-const).
Propagator const &	propagator (int blockId, int directionId) const
	Get the Propagator for a specific block and direction (const).
Propagator &	propagator (int id)
	Get 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.
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.
PolymerType::Enum	type () const
	Get Polymer type (Branched or Linear)
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 ()
	Get the statistical ensemble for this species (open or 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 ?
void	setIoCommunicator (MPI::Intracomm &communicator)
	Set the communicator.
void	clearCommunicator ()
	Clear (nullify) the communicator.
bool	hasIoCommunicator () const
	Does this object have an associated MPI communicator?
MPI::Intracomm &	ioCommunicator () const
	Get the MPI communicator by reference.

Protected Member Functions
virtual void	allocateBlocks ()
	Allocate array of Block objects.
virtual void	readBlocks (std::istream &in)
	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.
void	isValid ()
	Check validity of graph.
Protected Member Functions inherited from Util::ParamComposite
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
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.
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.
Protected Attributes inherited from Pscf::Species
double	phi_
	Volume fraction, set by either setPhi or a compute function.
double	mu_
	Chemical potential, set by either setPhi or a compute function.
double	q_
	Partition function, set in subclass by a compute function.
Ensemble	ensemble_
	Statistical ensemble for this species (open or closed).

Detailed Description

template<class Block>
class Pscf::PolymerTmpl< Block >

Descriptor and MDE solver for an acyclic branched block polymer.

A PolymerTmpl<Block> object has an array of Block objects and an array of Vertex objects that it inherits 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) and computes monomer concentration fields for all blocks.

Each implementation-level subclass of Pscf contains a class named Block that derived from Pscf::Edge, and a class named Polymer that is derived from PolymerTmpl<Block>.

Definition at line 46 of file PolymerTmpl.h.

Constructor & Destructor Documentation

PolymerTmpl()

template<class Block >

Pscf::PolymerTmpl< Block >::PolymerTmpl

(

)

Constructor.

Definition at line 275 of file PolymerTmpl.h.

References Util::ParamComposite::setClassName().

~PolymerTmpl()

template<class Block >

Pscf::PolymerTmpl< Block >::~PolymerTmpl

(

)

Destructor.

Definition at line 284 of file PolymerTmpl.h.

Member Function Documentation

readParameters()

template<class Block >

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

virtual

Read and initialize.

Parameters

in	input parameter stream

Reimplemented from Pscf::PolymerSpecies.

Definition at line 296 of file PolymerTmpl.h.

References Pscf::Vertex::inPropagatorId(), Pscf::PolymerSpecies::readParameters(), Pscf::Vertex::size(), and UTIL_CHECK.

solve()

template<class Block >

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

virtual

Solve modified diffusion equation.

Upon return, propagators for all blocks, molecular partition function q, phi and mu are all set, and concentration fields associated with all blocks in the polymer have been computed. The implementation of PolymerTmpl::solve() the calls the solve() function for all propagators in the molecule in a predetermined order.

The concrete subclass of PolymerTmpl<Block> in each implemenation level namespace, which is named Polymer by convention, defines a function named "compute" that calls PolymerTmpl<Block>::solve. This compute function takes an array of chemical potential fields (w-fields) as an argument. Before calling the solve() function declared here, the compute() function of each such Polymer class must pass the w-fields and any other mutable required data to all Block objects in order to set up the solution of the MDE within each block.

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

Parameters

phiTot

fraction of unit cell volume occupied by material

Definition at line 333 of file PolymerTmpl.h.

References UTIL_CHECK.

Referenced by Pscf::R1d::Polymer::compute().

edge() [1/2]

template<class Block >

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

inlinevirtual

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

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

Parameters

id	block index, 0 <= id < nBlock

Implements Pscf::PolymerSpecies.

Definition at line 213 of file PolymerTmpl.h.

edge() [2/2]

template<class Block >

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

inlinevirtual

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

Parameters

id	block index, 0 <= id < nBlock

Implements Pscf::PolymerSpecies.

Definition at line 221 of file PolymerTmpl.h.

block() [1/2]

template<class Block >

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

inline

Get a specified Block (block solver and descriptor)

Parameters

id	block index, 0 <= id < nBlock

Definition at line 229 of file PolymerTmpl.h.

Referenced by Pscf::R1d::Polymer::compute(), Pscf::Rpc::IntraCorrelation< D >::computeIntraCorrelations(), and Pscf::Rpg::IntraCorrelation< D >::computeIntraCorrelations().

block() [2/2]

template<class Block >

Block const & Pscf::PolymerTmpl< Block >::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 237 of file PolymerTmpl.h.

propagator() [1/3]

template<class Block >

Block::Propagator & Pscf::PolymerTmpl< Block >::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 246 of file PolymerTmpl.h.

Referenced by Pscf::R1d::System::writeQ(), Pscf::Rpc::System< D >::writeQ(), Pscf::Rpg::System< D >::writeQ(), Pscf::R1d::System::writeQSlice(), Pscf::Rpc::System< D >::writeQSlice(), Pscf::Rpg::System< D >::writeQSlice(), Pscf::R1d::System::writeQTail(), Pscf::Rpc::System< D >::writeQTail(), Pscf::Rpg::System< D >::writeQTail(), and Pscf::R1d::FieldIo::writeVertexQ().

propagator() [2/3]

template<class Block >

Block::Propagator const & Pscf::PolymerTmpl< Block >::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 255 of file PolymerTmpl.h.

propagator() [3/3]

template<class Block >

Block::Propagator & Pscf::PolymerTmpl< Block >::propagator ( int id )

inline

Get 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 263 of file PolymerTmpl.h.

allocateBlocks()

template<class Block >

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

protectedvirtual

Allocate array of Block objects.

Implements Pscf::PolymerSpecies.

Definition at line 288 of file PolymerTmpl.h.

readBlocks()

template<class Block >

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

protectedvirtual

Read array of data for blocks from parameter file.

Parameters

in	parameter input stream

Implements Pscf::PolymerSpecies.

Definition at line 292 of file PolymerTmpl.h.

vertex()

template<class Block >

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

inline

Get a specified Vertex by const reference.

Both chain ends and junctions are vertices.

Parameters

id	vertex index, 0 <= id < nVertex

Definition at line 108 of file PolymerSpecies.h.

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

propagatorId()

template<class Block >

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 propagates from vertex edge(i).vertexId(0) to vertex edge(i).vertexId(1), while direction 1 propagates in the reverse direction.

Parameters

id	propagator index, in order of computation plan

Definition at line 123 of file PolymerSpecies.h.

path()

template<class Block >

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 the source vertex.

For the case is == it, the return value is a pair [-1, -1].

Parameters

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

Definition at line 143 of file PolymerSpecies.h.

Referenced by pscfpp.file.File::__eq__(), pscfpp.file.Directory::__init__(), pscfpp.file.File::__init__(), pscfpp.make.MakeMaker::__init__(), pscfpp.file.Directory::__repr__(), pscfpp.file.File::__repr__(), pscfpp.file.Directory::__str__(), pscfpp.file.File::__str__(), pscfpp.file.Directory::filenames(), pscfpp.make.MakeMaker::find(), pscfpp.file.File::open(), and pscfpp.file.Directory::xml().

nBlock()

template<class Block >

int Pscf::PolymerSpecies::nBlock ( ) const

inline

Number of blocks.

Definition at line 152 of file PolymerSpecies.h.

Referenced by Pscf::R1d::Polymer::compute(), Pscf::Rpc::IntraCorrelation< D >::computeIntraCorrelations(), Pscf::Rpg::IntraCorrelation< D >::computeIntraCorrelations(), Pscf::R1d::System::writeQ(), Pscf::Rpc::System< D >::writeQ(), Pscf::Rpg::System< D >::writeQ(), Pscf::R1d::System::writeQSlice(), Pscf::Rpc::System< D >::writeQSlice(), Pscf::Rpg::System< D >::writeQSlice(), Pscf::R1d::System::writeQTail(), Pscf::Rpc::System< D >::writeQTail(), Pscf::Rpg::System< D >::writeQTail(), and Pscf::R1d::FieldIo::writeVertexQ().

nVertex()

template<class Block >

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 160 of file PolymerSpecies.h.

nPropagator()

template<class Block >

int Pscf::PolymerSpecies::nPropagator ( ) const

inline

Number of propagators (2*nBlock).

Definition at line 165 of file PolymerSpecies.h.

length()

template<class Block >

double Pscf::PolymerSpecies::length

(

)

const

Sum of the lengths of all blocks in the polymer.

Definition at line 170 of file PolymerSpecies.cpp.

References UTIL_CHECK.

Referenced by Pscf::R1d::System::computeFreeEnergy(), Pscf::Rpc::System< D >::computeFreeEnergy(), Pscf::Rpg::System< D >::computeFreeEnergy(), Pscf::Rpc::Simulator< D >::computeHamiltonian(), and Pscf::Rpg::Simulator< D >::computeHamiltonian().

type()

template<class Block >

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

inline

Get Polymer type (Branched or Linear)

Definition at line 175 of file PolymerSpecies.h.

Referenced by pscfpp.field.Field::__init__(), pscfpp.field.Field::__str__(), and pscfpp.field.Field::read().

phi()

template<class Block >

double Pscf::Species::phi ( ) const

inline

Get the overall volume fraction for this species.

Definition at line 46 of file Species.h.

Referenced by pscfpp.output.Species::__init__(), Pscf::R1d::System::computeFreeEnergy(), Pscf::Rpc::System< D >::computeFreeEnergy(), Pscf::Rpg::System< D >::computeFreeEnergy(), Pscf::Rpc::Simulator< D >::computeHamiltonian(), Pscf::Rpg::Simulator< D >::computeHamiltonian(), Pscf::Rpc::IntraCorrelation< D >::computeIntraCorrelations(), Pscf::Rpg::IntraCorrelation< D >::computeIntraCorrelations(), and Pscf::R1d::Polymer::setPhi().

mu()

template<class Block >

double Pscf::Species::mu ( ) const

inline

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

Definition at line 51 of file Species.h.

Referenced by pscfpp.output.Species::__init__(), Pscf::R1d::System::computeFreeEnergy(), Pscf::Rpc::System< D >::computeFreeEnergy(), Pscf::Rpg::System< D >::computeFreeEnergy(), Pscf::Rpc::Simulator< D >::computeHamiltonian(), Pscf::Rpg::Simulator< D >::computeHamiltonian(), and Pscf::R1d::Polymer::setMu().

q()

template<class Block >

double Pscf::Species::q

(

)

const

Get the molecular partition function for this species.

ensemble()

template<class Block >

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

inline

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

Definition at line 61 of file Species.h.

Referenced by Pscf::R1d::Polymer::setMu(), and Pscf::R1d::Polymer::setPhi().

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

• PolymerTmpl.h