Base class for a molecular species (polymer or solvent). More...
#include <Species.h>
Public Types | |
| enum | Ensemble |
| Statistical ensemble for number of molecules. More... | |
Public Member Functions | |
| Species () | |
| Default constructor. More... | |
| double | phi () const |
| Get the overall volume fraction for this species. More... | |
| double | mu () const |
| Get the chemical potential for this species (units kT=1). More... | |
| double | q () const |
| Get the molecular partition function for this species. More... | |
| Ensemble | ensemble () |
| Get the statistical ensemble for this species (open or closed). More... | |
Protected Attributes | |
| double | phi_ |
| Volume fraction, set by either setPhi or compute function. More... | |
| double | mu_ |
| Chemical potential, set by either setPhi or compute function. More... | |
| double | q_ |
| Partition function, set by compute function. More... | |
| Ensemble | ensemble_ |
| Statistical ensemble for this species (open or closed). More... | |
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.
Member Enumeration Documentation
◆ Ensemble
Constructor & Destructor Documentation
◆ Species()
| Pscf::Species::Species | ( | ) |
Default constructor.
Definition at line 15 of file Species.cpp.
Member Function Documentation
◆ phi()
|
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::Fd1d::System::computeFreeEnergy(), Pscf::Pspc::System< D >::computeFreeEnergy(), Pscf::Pspg::System< D >::computeFreeEnergy(), Pscf::Fd1d::Polymer::setPhi(), and Pscf::SolventDescriptor::setPhi().
◆ mu()
|
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::Fd1d::System::computeFreeEnergy(), Pscf::Pspc::System< D >::computeFreeEnergy(), Pscf::Pspg::System< D >::computeFreeEnergy(), Pscf::Fd1d::Polymer::setMu(), and Pscf::SolventDescriptor::setMu().
◆ q()
| double Pscf::Species::q | ( | ) | const |
Get the molecular partition function for this 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::Fd1d::Polymer::setMu(), Pscf::SolventDescriptor::setMu(), Pscf::Fd1d::Polymer::setPhi(), and Pscf::SolventDescriptor::setPhi().
Member Data Documentation
◆ phi_
|
protected |
Volume fraction, set by either setPhi or compute function.
Definition at line 68 of file Species.h.
Referenced by Pscf::Fd1d::Solvent::compute(), phi(), Pscf::SolventDescriptor::readParameters(), Pscf::Fd1d::Polymer::setPhi(), and Pscf::SolventDescriptor::setPhi().
◆ mu_
|
protected |
Chemical potential, set by either setPhi or compute function.
Definition at line 73 of file Species.h.
Referenced by Pscf::Fd1d::Solvent::compute(), mu(), Pscf::SolventDescriptor::readParameters(), Pscf::Fd1d::Polymer::setMu(), and Pscf::SolventDescriptor::setMu().
◆ q_
|
protected |
Partition function, set by compute function.
Definition at line 78 of file Species.h.
Referenced by Pscf::Fd1d::Solvent::compute().
◆ ensemble_
|
protected |
Statistical ensemble for this species (open or closed).
Definition at line 83 of file Species.h.
Referenced by Pscf::Fd1d::Solvent::compute(), ensemble(), and Pscf::SolventDescriptor::readParameters().
The documentation for this class was generated from the following files:
