Abstract descriptor for a mixture of polymer and solvent species. More...

#include <MixtureBase.h>

Inheritance diagram for Pscf::MixtureBase:

Public Member Functions
	MixtureBase ()
	Constructor.
	~MixtureBase ()
	Destructor.
void	setVmonomer (double vMonomer)
	Set new vMonomer value.
Accessors (by value)
int	nMonomer () const
	Get number of monomer types.
int	nPolymer () const
	Get number of polymer species.
int	nSolvent () const
	Get number of solvent (point particle) species.
int	nBlock () const
	Get total number blocks among all polymer species.
double	vMonomer () const
	Get monomer reference volume (set to 1.0 by default).
bool	isCanonical () const
	Is this mixture being treated in canonical ensemble?
Accessors (by const reference)
Monomer const &	monomer (int id) const
	Get a Monomer type descriptor by const reference.
virtual PolymerSpecies const &	polymerSpecies (int id) const =0
	Get a PolymerSpecies by const reference.
virtual SolventSpecies const &	solventSpecies (int id) const =0
	Set a solvent solver object by const reference.

Protected Member Functions
Monomer &	monomer (int id)
	Get a Monomer type descriptor (non-const reference).

Protected Attributes
DArray< Monomer >	monomers_
	Array of monomer type descriptors.
int	nMonomer_
	Number of monomer types.
int	nPolymer_
	Number of polymer species.
int	nSolvent_
	Number of solvent species.
int	nBlock_
	Number of blocks total, across all polymers.
double	vMonomer_
	Monomer reference volume (set to 1.0 by default).

Detailed Description

Abstract descriptor for a mixture of polymer and solvent species.

A MixtureBase has an array of Monomer objects and provides access to PolymerSpecies and SolventSpecies objects describing all molecular species in in a mixture. The MixtureBase class does not have functions or data structures needed to solve the modified diffusion equation (MDE), and is thus a descriptor but not a solver for the mixture.

MixtureBase is an abstract base class for "solver" classes that can actually solve the single-molecule statistical mechanics problem for very species in a mixture. Each implementation level sub-namespace of Pscf (R1d, Rpc or Rpg) contains a concrete class named Mixture that is derived from Pscf::MixtureBase, and that acts as both a solver and descriptor for the mixture. Each such subspace also defines an polymer MDE solver class named Polymer that is a subclass of PolymerSpecies and a solvent solver class named Solvent that is subclass of SolventSpecies.

The Mixture class in each such implementation-level namespace is a subclass of an instantiation Pscf::PolymerTmpl<Polymer, Solvent> of the class template Pscf::PolymerTmpl. This template is derived directly from MixtureBase. A PolymerTmpl<Polymer, Solvent> object has two member private variables that are arrays of Polymer and Solvent solver objects. The PolymerTmpl template defines implementations of functions polymerSpecies(int id) and solventSpecies(int id) that are declared as pure virtual member functions of MixtureBase. These functions return a single Polymer solver object as a reference to a PolymerSpecies descriptor, or a Solvent solver object as a reference to a SolventSpecies descriptor, respectively.

Definition at line 56 of file MixtureBase.h.

Constructor & Destructor Documentation

◆ MixtureBase()

Pscf::MixtureBase::MixtureBase ( )

Constructor.

Definition at line 18 of file MixtureBase.cpp.

References monomers_, nBlock_, nMonomer_, nPolymer_, nSolvent_, and vMonomer_.

Referenced by Pscf::MixtureTmpl< PT, ST >::MixtureTmpl().

◆ ~MixtureBase()

Pscf::MixtureBase::~MixtureBase ( )

Destructor.

Definition at line 30 of file MixtureBase.cpp.

Member Function Documentation

◆ setVmonomer()

void Pscf::MixtureBase::setVmonomer ( double vMonomer )

Set new vMonomer value.

Parameters

vMonomer new vMonomer value

Definition at line 33 of file MixtureBase.cpp.

References UTIL_CHECK, vMonomer(), and vMonomer_.

◆ nMonomer()

int Pscf::MixtureBase::nMonomer ( ) const

inline

Get number of monomer types.

Definition at line 187 of file MixtureBase.h.

References nMonomer_.

Referenced by Pscf::R1d::Sweep::checkAllocation(), Pscf::R1d::Mixture::compute(), Pscf::R1d::System::computeFreeEnergy(), Pscf::R1d::Sweep::extrapolate(), Pscf::FloryHuggins::Mixture::initialize(), Pscf::R1d::Mixture::readParameters(), Pscf::R1d::Mixture::setDomain(), Pscf::R1d::BinaryRelaxIterator::solve(), Pscf::R1d::NrIterator::solve(), and Pscf::Prdc::MixtureReal< D, Polymer< D >, Solvent< D > >::stress().

◆ nPolymer()

int Pscf::MixtureBase::nPolymer ( ) const

inline

Get number of polymer species.

Definition at line 190 of file MixtureBase.h.

References nPolymer_.

Referenced by Pscf::R1d::HomogeneousComparison::compute(), Pscf::R1d::Mixture::compute(), Pscf::R1d::System::computeFreeEnergy(), Pscf::FloryHuggins::Mixture::initialize(), isCanonical(), Pscf::R1d::Mixture::readParameters(), Pscf::R1d::Mixture::setDomain(), Pscf::R1d::Mixture::setKuhn(), Pscf::R1d::BinaryRelaxIterator::solve(), Pscf::R1d::NrIterator::solve(), Pscf::Prdc::MixtureReal< D, Polymer< D >, Solvent< D > >::stress(), Pscf::R1d::FieldIo::writeBlockCFields(), Pscf::R1d::System::writeThermo(), and Pscf::R1d::FieldIo::writeVertexQ().

◆ nSolvent()

int Pscf::MixtureBase::nSolvent ( ) const

inline

Get number of solvent (point particle) species.

Definition at line 193 of file MixtureBase.h.

References nSolvent_.

Referenced by Pscf::R1d::HomogeneousComparison::compute(), Pscf::R1d::Mixture::compute(), Pscf::R1d::System::computeFreeEnergy(), Pscf::FloryHuggins::Mixture::initialize(), isCanonical(), Pscf::R1d::Mixture::readParameters(), Pscf::R1d::Mixture::setDomain(), Pscf::Prdc::MixtureReal< D, Polymer< D >, Solvent< D > >::stress(), Pscf::R1d::FieldIo::writeBlockCFields(), and Pscf::R1d::System::writeThermo().

◆ nBlock()

int Pscf::MixtureBase::nBlock ( ) const

inline

Get total number blocks among all polymer species.

Definition at line 196 of file MixtureBase.h.

References nBlock_.

Referenced by Pscf::Prdc::MixtureReal< D, Polymer< D >, Solvent< D > >::stress(), and Pscf::R1d::FieldIo::writeBlockCFields().

◆ vMonomer()

double Pscf::MixtureBase::vMonomer ( ) const

inline

Get monomer reference volume (set to 1.0 by default).

Definition at line 200 of file MixtureBase.h.

References vMonomer_.

Referenced by Pscf::R1d::HomogeneousComparison::output(), setVmonomer(), and Pscf::Prdc::MixtureReal< D, Polymer< D >, Solvent< D > >::stress().

◆ isCanonical()

bool Pscf::MixtureBase::isCanonical ( ) const

Is this mixture being treated in canonical ensemble?

Returns true iff a closed ensemble is used for every polymer and solve species, by specifying a volume fraction phi rather than a chemical potential mu for every species in the mixture.

Definition at line 42 of file MixtureBase.cpp.

References nPolymer(), nSolvent(), polymerSpecies(), and solventSpecies().

Referenced by Pscf::Prdc::MixtureReal< D, Polymer< D >, Solvent< D > >::stress().