Pscf::Species Class Reference

Base class for a molecular species (polymer or solvent). More...

#include <Species.h>

Inheritance diagram for Pscf::Species:

Public Types
enum	Ensemble
	Statistical ensemble for number of molecules. More...

Public Member Functions
	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).

Protected Attributes
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

Base class for a molecular species (polymer or solvent).

Species is a base class for both polymeric and solvent species. Each Species has values of phi, mu and q, and an ensemble that are defined as protected variables. The value of either phi or mu must be provided as an input parameter, and value of the other variable must then be computed. The class that actually solves the single-molecule statistical mechanics problem must be a subclass of Species so that it may directly modify the protected variable phi or mu (depending on the ensemble) and q.

Definition at line 29 of file Species.h.

Member Enumeration Documentation

Ensemble

enum Pscf::Species::Ensemble

Statistical ensemble for number of molecules.

Definition at line 36 of file Species.h.

Constructor & Destructor Documentation

Species()

Pscf::Species::Species

(

)

Default constructor.

Definition at line 18 of file Species.cpp.

Member Function Documentation

phi()

double Pscf::Species::phi ( ) const

inline

Get the overall volume fraction for this species.

Definition at line 90 of file Species.h.

References phi_.

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::SolventSpecies::setPhi().

mu()

double Pscf::Species::mu ( ) const

inline

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

Definition at line 96 of file Species.h.

References mu_.

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::SolventSpecies::setMu().

q()

double Pscf::Species::q

(

)

const

Get the molecular partition function for this species.

ensemble()

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

inline

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

Definition at line 102 of file Species.h.

References ensemble_.

Referenced by Pscf::SolventSpecies::setMu(), and Pscf::SolventSpecies::setPhi().

Member Data Documentation

phi_

double Pscf::Species::phi_

protected

Volume fraction, set by either setPhi or a compute function.

Definition at line 68 of file Species.h.

Referenced by Pscf::R1d::Solvent::compute(), phi(), Pscf::PolymerSpecies::readParameters(), Pscf::SolventSpecies::readParameters(), Pscf::R1d::Polymer::setPhi(), and Pscf::SolventSpecies::setPhi().

mu_

double Pscf::Species::mu_

protected

Chemical potential, set by either setPhi or a compute function.

Definition at line 73 of file Species.h.

Referenced by Pscf::R1d::Solvent::compute(), mu(), Pscf::PolymerSpecies::readParameters(), Pscf::SolventSpecies::readParameters(), Pscf::R1d::Polymer::setMu(), and Pscf::SolventSpecies::setMu().

q_

double Pscf::Species::q_

protected

Partition function, set in subclass by a compute function.

Definition at line 78 of file Species.h.

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

ensemble_

Ensemble Pscf::Species::ensemble_

protected

Statistical ensemble for this species (open or closed).

Definition at line 83 of file Species.h.

Referenced by Pscf::R1d::Solvent::compute(), ensemble(), Pscf::PolymerSpecies::readParameters(), and Pscf::SolventSpecies::readParameters().

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

• Species.h
• Species.cpp