Command to compute properties of homogeneous reference system. More...

#include <HomogeneousComparison.h>

Inheritance diagram for Pscf::Fd1d::HomogeneousComparison:

Public Member Functions
	HomogeneousComparison ()
	Default constructor. More...

	HomogeneousComparison (System &system)
	Constructor. More...

	~HomogeneousComparison ()
	Destructor. More...

void	compute (int mode)
	Compute properties of a homogeneous reference system. More...

void	output (int mode, std::ostream &out)
	Output comparison to a homogeneous reference system. More...

Public Member Functions inherited from Pscf::Fd1d::SystemAccess
	SystemAccess ()
	Default constructor. More...

	SystemAccess (System &system)
	Constructor. More...

	~SystemAccess ()
	Destructor. More...

virtual void	setSystem (System &system)
	Set the system after construction. More...

const System &	system () const
	Get parent System by reference. More...

System &	system ()
	Get parent System by reference. More...

const Mixture &	mixture () const
	Get Mixture by reference. More...

Mixture &	mixture ()
	Get Mixture by reference. More...

const Domain &	domain () const
	Get spatial domain (including grid info) by reference. More...

Domain &	domain ()
	Get spatial domain (including grid info) by reference. More...

const Interaction &	interaction () const
	Get interaction (i.e., excess free energy model) by reference. More...

Interaction &	interaction ()
	Get interaction (i.e., excess free energy model) by reference. More...

const Homogeneous::Mixture &	homogeneous () const
	Get homogeneous mixture (for reference calculations). More...

Homogeneous::Mixture &	homogeneous ()
	Get homogeneous mixture (for reference calculations). More...

FileMaster &	fileMaster ()
	Get FileMaster by reference. More...

DArray< System::WField > &	wFields ()
	Get array of all chemical potential fields. More...

System::WField &	wField (int monomerId)
	Get chemical potential field for a specific monomer type. More...

DArray< System::CField > &	cFields ()
	Get array of all chemical potential fields. More...

System::CField &	cField (int monomerId)
	Get chemical potential field for a specific monomer type. More...

Detailed Description

Command to compute properties of homogeneous reference system.

Definition at line 21 of file HomogeneousComparison.h.

Constructor & Destructor Documentation

◆ HomogeneousComparison() [1/2]

Pscf::Fd1d::HomogeneousComparison::HomogeneousComparison ( )

Default constructor.

Definition at line 28 of file HomogeneousComparison.cpp.

◆ HomogeneousComparison() [2/2]

Pscf::Fd1d::HomogeneousComparison::HomogeneousComparison ( System & system )

Constructor.

Definition at line 35 of file HomogeneousComparison.cpp.

◆ ~HomogeneousComparison()

Pscf::Fd1d::HomogeneousComparison::~HomogeneousComparison ( )

Destructor.

Definition at line 42 of file HomogeneousComparison.cpp.

Member Function Documentation

◆ compute()

void Pscf::Fd1d::HomogeneousComparison::compute ( int mode )

Compute properties of a homogeneous reference system.

This function should be called after iterator().solve() to compute properties of a homogeneous reference system to which the properties of the system of interest can be compared. The value of the mode parameter controls the choice of homogeneous reference system used for this comparison.

Mode parameter values:

mode = 0 : homogeneous system with same phi's
mode = 1,2 : homogeneous system with same mu's

The difference between mode indices 1 and 2 is the initial guess used in the iterative computation of the composition of the homogeneous reference system:

mode = 1 : composition at last grid point (nx -1)
mode = 2 : composition at first grid point (0)

Mode indices 1 and 2 are intended to be used for calculation of excess properties in, e.g., computation of properties of a micelle or an interface.

Parameters

mode	mode index

Definition at line 54 of file HomogeneousComparison.cpp.

References Util::DArray< Data >::allocate(), Util::Array< Data >::capacity(), Pscf::Homogeneous::Mixture::computeFreeEnergy(), Pscf::Homogeneous::Mixture::computeMu(), Pscf::Homogeneous::Mixture::computePhi(), Pscf::Fd1d::SystemAccess::domain(), Pscf::Fd1d::SystemAccess::homogeneous(), Pscf::Fd1d::SystemAccess::interaction(), Util::DArray< Data >::isAllocated(), Pscf::Fd1d::SystemAccess::mixture(), Pscf::MixtureTmpl< TP, TS >::nPolymer(), Pscf::MixtureTmpl< TP, TS >::nSolvent(), Pscf::Fd1d::Domain::nx(), Pscf::MixtureTmpl< TP, TS >::polymer(), Pscf::Homogeneous::Mixture::setComposition(), UTIL_CHECK, and UTIL_THROW.

Referenced by Pscf::Fd1d::Sweep::getSolution(), and Pscf::Fd1d::System::readCommands().

◆ output()

void Pscf::Fd1d::HomogeneousComparison::output	(	int	mode,
		std::ostream &	out
	)

Output comparison to a homogeneous reference system.

Parameters

mode	mode index
out	output stream

Definition at line 117 of file HomogeneousComparison.cpp.

References Pscf::Fd1d::SystemAccess::domain(), Pscf::Fd1d::System::fHelmholtz(), Pscf::Homogeneous::Mixture::fHelmholtz(), Pscf::Fd1d::SystemAccess::homogeneous(), Pscf::Fd1d::SystemAccess::mixture(), Pscf::Homogeneous::Mixture::nMolecule(), Pscf::Homogeneous::Mixture::phi(), Pscf::MixtureTmpl< TP, TS >::polymer(), Pscf::Fd1d::System::pressure(), Pscf::Homogeneous::Mixture::pressure(), Pscf::Fd1d::SystemAccess::system(), Pscf::MixtureTmpl< TP, TS >::vMonomer(), and Pscf::Fd1d::Domain::volume().

Referenced by Pscf::Fd1d::Sweep::outputSolution(), and Pscf::Fd1d::System::readCommands().

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

Public Member Functions