Chemical Structure

Molecular species and mixture descriptors. More...

Classes
class	Pscf::Edge
	Descriptor for a block within a block polymer. More...
class	Pscf::EdgeIterator< WT >
	Edge iterator for graph associated with a polymer. More...
class	Pscf::MixtureBase< WT >
	Abstract descriptor for a mixture of polymer and solvent species. More...
class	Pscf::Monomer
	Descriptor for a monomer type. More...
class	Pscf::PolymerSpecies< WT >
	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< WT >
	Descriptor for a solvent species. More...
class	Pscf::Species< WT >
	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< WT >
	Vertex iterator for graph associated with a polymer. More...

Enumerations
enum class	Pscf::Ensemble
	Statistical ensemble type for the number of molecules of one species. More...
enum	Pscf::PolymerModel::Type
	Scoped enumeration of polymer model types. More...

Functions
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

Molecular species and mixture descriptors.

Enumeration Type Documentation

Ensemble

enum class Pscf::Ensemble

strong

Statistical ensemble type for the number of molecules of one species.

Definition at line 23 of file Ensemble.h.

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

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().