1#ifndef PSCF_SOLVENT_DESCRIPTOR_H
2#define PSCF_SOLVENT_DESCRIPTOR_H
11#include <pscf/chem/Species.h>
12#include <util/param/ParamComposite.h>
Descriptor for a solvent species.
SolventSpecies()
Constructor.
void setMonomerId(int monomerId)
Set the monomer id for this solvent.
void setMu(double mu)
Set input value of mu (chemical potential), if ensemble is open.
int monomerId_
Identifier for the associated monomer type.
void setSize(double size)
Set the molecular volume of this solvent species.
~SolventSpecies()
Constructor.
void setPhi(double phi)
Set input value of phi (volume fraction), if ensemble is closed.
virtual void readParameters(std::istream &in)
Read and initialize.
int monomerId() const
Get the monomer type id.
double size_
Size of this block = volume / monomer reference volume.
double size() const
Get the size (number of monomers) in this solvent.
Base class for a molecular species (polymer or solvent).
double phi() const
Get the overall volume fraction for this species.
Ensemble ensemble_
Statistical ensemble for this species (open or closed).
Ensemble ensemble()
Get the statistical ensemble for this species (open or closed).
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.
double mu() const
Get the chemical potential for this species (units kT=1).
double q() const
Get the molecular partition function for this species.
An object that can read multiple parameters from file.
PSCF package top-level namespace.
Utility classes for scientific computation.