Classes that describe chemical structure of polymers and solvents. More...

Namespaces
namespace	Pscf::Debye
	Functions used to compute intramolecular correlation functions.

Classes
class	Pscf::Edge
	Descriptor for a block within a block polymer. More...
class	Pscf::EdgeIterator
	Edge iterator for graph associated with a polymer. More...
class	Pscf::MixtureBase
	Abstract descriptor for a mixture of polymer and solvent species. More...
class	Pscf::Monomer
	Descriptor for a monomer type. More...
class	Pscf::PolymerSpecies
	Descriptor for a linear or acyclic branched block polymer. More...
struct	Pscf::PolymerType
	Struct containing an enumeration of polymer structure types. More...
class	Pscf::SolventSpecies
	Descriptor for a solvent species. More...
class	Pscf::Species
	Base class for a molecular species (polymer or solvent). More...
class	Pscf::Vertex
	A junction or chain end in a block polymer. More...
class	Pscf::VertexIterator
	Vertex iterator for graph associated with a polymer. More...

Enumerations
enum	Pscf::PolymerModel::Type
	Scoped enumeration of polymer model types. More...

Functions
double	Pscf::Debye::dt (double ksq, double length, double kuhn)
	Compute and return intrablock correlation function (thread model)
double	Pscf::Debye::db (double ksq, double nBead, double kuhn)
	Compute and return an intrablock correlation function (bead model)
double	Pscf::Debye::et (double ksq, double length, double kuhn)
	Compute and return one-sided factor for one block (thread model).
double	Pscf::Debye::eb (double ksq, double nBead, double kuhn)
	Compute and return one-sided factor for one block (thread model).
std::istream &	Pscf::PolymerModel::operator>> (std::istream &in, PolymerModel::Type &model)
	Input stream extractor for a PolymerModel::Type enumeration.
std::ostream &	Pscf::PolymerModel::operator<< (std::ostream &out, PolymerModel::Type const &model)
	Output stream inserter for a PolymerModel::Type enumeration.
template<class Archive>
void	Pscf::PolymerModel::serialize (Archive &ar, PolymerModel::Type &data, const unsigned int version)
	Serialize a PolymerModel::Type enumeration.
std::istream &	Pscf::operator>> (std::istream &in, PolymerType::Enum &type)
	Input stream extractor for a PolymerType::Enum enumeration.
std::ostream &	Pscf::operator<< (std::ostream &out, PolymerType::Enum const &type)
	Output stream extractor for a PolymerType::Enum enumeration.
template<class Archive>
void	Pscf::serialize (Archive &ar, PolymerType::Enum &data, const unsigned int version)
	Serialize a PolymerType::Enum enumeration.

Detailed Description

Classes that describe chemical structure of polymers and solvents.

Enumeration Type Documentation

◆ Type

enum Pscf::PolymerModel::Type

Scoped enumeration of polymer model types.

Allowed values:

Thread: continuous thread model (4th order accurate)
Bead: discrete bead-spring model

Definition at line 49 of file PolymerModel.h.

Function Documentation

◆ dt()

double Pscf::Debye::dt	(	double	ksq,
		double	length,
		double	kuhn )

Compute and return intrablock correlation function (thread model)

This function returns the intramolecular correlation function for a homopolymer of specified length and statistical segment length. The The result for the thread model can be expressed as a function

\[ d = (length)^2 g(x) \]

where x = ksq * length * kuhn * kuhn / 6 and

\[ g(x) \equiv 2[ e^{-x} - 1 + x ]/x^2 \]

is the Debye function.

Parameters

ksq	square of wavenumber
length	contour length of polymer or block
kuhn	statistical segement length

Definition at line 17 of file Debye.cpp.

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

◆ db()

double Pscf::Debye::db	(	double	ksq,
		double	nBead,
		double	kuhn )

Compute and return an intrablock correlation function (bead model)

This function returns the intramolecular correlation function for a homopolymer of specified length and statistical segment length. The result for the bead model can be expressed as a function

\[ g(x) \equiv 2[ e^{-yN} - 1 + N(1-e^{-y}) ]/(1-e^{-y})^2 \]

where y = ksq * kuhn * kuhn / 6 and

Parameters

ksq	square of wavenumber
nBead	number of beads in the block (converted to double)
kuhn	statistical segement length

Definition at line 33 of file Debye.cpp.

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

◆ et()

double Pscf::Debye::et	(	double	ksq,
		double	length,
		double	kuhn )

Compute and return one-sided factor for one block (thread model).

This function returns the function

\[ e = (length) h(x) \]

where x = ksq * length * kuhn * kuhn / 6, and

\[ h(x) \equiv [ 1 - e^{-x} ]/x \]

is another dimensionless function of x.

Parameters

ksq	square of wavenumber
length	contour length of block
kuhn	statistical segement length

Definition at line 53 of file Debye.cpp.

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

◆ eb()

double Pscf::Debye::eb	(	double	ksq,
		double	nBead,
		double	kuhn )

Compute and return one-sided factor for one block (thread model).

This function returns the function

\[ e(x) \equiv ( 1 - e^{-Ny} )/(1-e^{-y}) \]

where y = ksq * kuhn * kuhn / 6 and

Parameters

ksq	square of wavenumber
nBead	number of beads in the block (converted to double)
kuhn	statistical segement length

Definition at line 69 of file Debye.cpp.

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

◆ operator>>() [1/2]

std::istream & Pscf::PolymerModel::operator>>	(	std::istream &	in,
		PolymerModel::Type &	model )

Input stream extractor for a PolymerModel::Type enumeration.

Parameters

in	input stream
model	value of PolymerModel::Type to be read from in

Definition at line 93 of file PolymerModel.cpp.

References UTIL_THROW.

◆ operator<<() [1/2]

std::ostream & Pscf::PolymerModel::operator<<	(	std::ostream &	out,
		PolymerModel::Type const &	model )

Output stream inserter for a PolymerModel::Type enumeration.

Parameters

out	output stream
model	value of PolymerModel::Type to be written to out

Definition at line 114 of file PolymerModel.cpp.

References UTIL_THROW.

◆ serialize() [1/2]

template<class Archive>

void Pscf::PolymerModel::serialize	(	Archive &	ar,
		PolymerModel::Type &	data,
		const unsigned int	version )

inline

Serialize a PolymerModel::Type enumeration.

Parameters

ar	archive
data	enumeration data to be serialized
version	version id

Definition at line 134 of file PolymerModel.h.

References Util::serializeEnum().

◆ operator>>() [2/2]

std::istream & Pscf::operator>>	(	std::istream &	in,
		PolymerType::Enum &	type )

Input stream extractor for a PolymerType::Enum enumeration.

Parameters

in	input stream
type	value of PolymerType enumeration to be read from in

Definition at line 20 of file PolymerType.cpp.

References UTIL_THROW.

◆ operator<<() [2/2]

std::ostream & Pscf::operator<<	(	std::ostream &	out,
		PolymerType::Enum const &	type )

Output stream extractor for a PolymerType::Enum enumeration.

Parameters

out	output stream
type	value of PolymerType enumeration to be written to out

Definition at line 40 of file PolymerType.cpp.

References UTIL_THROW.

◆ serialize() [2/2]

template<class Archive>

void Pscf::serialize	(	Archive &	ar,
		PolymerType::Enum &	data,
		const unsigned int	version )

inline

Serialize a PolymerType::Enum enumeration.

Parameters

ar	archive
data	enumeration data to be serialized
version	version id

Definition at line 64 of file PolymerType.h.

References Util::serializeEnum().

Namespaces

Classes

Enumerations

Functions

Detailed Description

Enumeration Type Documentation

◆ Type

Function Documentation

◆ dt()

◆ db()

◆ et()

◆ eb()

◆ operator>>() [1/2]

◆ operator<<() [1/2]

◆ serialize() [1/2]

◆ operator>>() [2/2]

◆ operator<<() [2/2]

◆ serialize() [2/2]