Chemical Structure

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

Classes
class	Pscf::Edge
	Descriptor for a block within an acyclic block polymer. More...
class	Pscf::EdgeIterator
	Edge iterator for graph associated with a polymer. 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...

Functions
double	Pscf::Debye::d (double ksq, double length, double kuhn)
	Compute and return a homopolymer correlation function.
double	Pscf::Debye::e (double ksq, double length, double kuhn)
	Compute and return one-sided correlation factor for one block.
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 &type)
	Input 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.

Function Documentation

d()

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

Compute and return a homopolymer correlation function.

This function returns the intramolecular correlation function for a homopolymer of specified length and statistical segment length. 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().

e()

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

Compute and return one-sided correlation factor for one block.

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 32 of file Debye.cpp.

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

operator>>()

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 to be read from file

Definition at line 20 of file PolymerType.cpp.

References UTIL_THROW.

operator<<()

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

Input stream extractor for a PolymerType::Enum enumeration.

Parameters

out	output stream
type	value of PolymerType to be written

Definition at line 40 of file PolymerType.cpp.

References UTIL_THROW.

serialize()

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 62 of file PolymerType.h.

References Util::serializeEnum().