A spatially homogeneous mixture. More...

#include <FhMixture.h>

Inheritance diagram for Pscf::FhMixture:

Public Member Functions
	FhMixture ()
	Constructor.
	~FhMixture ()
	Destructor.
Initialization.
virtual void	readParameters (std::istream &in)
	Read parameters from file and initialize.
template<typename WT>
void	initialize (MixtureBase< WT > const &mixture)
	Initialize to properties of a MixtureBase descriptor.
void	setNMolecule (int nMolecule)
	Set the number of molecular species and allocate memory.
void	setNMonomer (int nMonomer)
	Set the number of monomer types.
Thermodynamics Computations
void	setComposition (DArray< double > const &phi)
	Set system composition.
void	computeMu (FhInteraction const &interaction, double xi=0.0)
	Compute chemical potential from preset composition.
void	computePhi (FhInteraction const &interaction, DArray< double > const &mu, DArray< double > const &phi, double &xi)
	Compute composition from chemical potentials.
void	computeFreeEnergy (FhInteraction const &interaction)
	Compute Helmholtz free energy and pressure.
Public Member Functions inherited from Util::ParamComposite
	ParamComposite ()
	Constructor.
	ParamComposite (const ParamComposite &other)
	Copy constructor.
	ParamComposite (int capacity)
	Constructor.
virtual	~ParamComposite ()
	Virtual destructor.
void	resetParam ()
	Resets ParamComposite to its empty state.
virtual void	readParam (std::istream &in)
	Read the parameter file block.
virtual void	readParamOptional (std::istream &in)
	Read optional parameter file block.
virtual void	writeParam (std::ostream &out) const
	Write all parameters to an output stream.
virtual void	load (Serializable::IArchive &ar)
	Load all parameters from an input archive.
virtual void	loadOptional (Serializable::IArchive &ar)
	Load an optional ParamComposite.
virtual void	loadParameters (Serializable::IArchive &ar)
	Load state from archive, without adding Begin and End lines.
virtual void	save (Serializable::OArchive &ar)
	Saves all parameters to an archive.
void	saveOptional (Serializable::OArchive &ar)
	Saves isActive flag, and then calls save() iff isActive is true.
void	readParamComposite (std::istream &in, ParamComposite &child, bool next=true)
	Add and read a required child ParamComposite.
void	readParamCompositeOptional (std::istream &in, ParamComposite &child, bool next=true)
	Add and attempt to read an optional child ParamComposite.
template<typename Type>
ScalarParam< Type > &	read (std::istream &in, const char *label, Type &value)
	Add and read a new required ScalarParam < Type > object.
template<typename Type>
ScalarParam< Type > &	readOptional (std::istream &in, const char *label, Type &value)
	Add and read a new optional ScalarParam < Type > object.
template<typename Type>
CArrayParam< Type > &	readCArray (std::istream &in, const char label, Type value, int n)
	Add and read a required C array parameter.
template<typename Type>
CArrayParam< Type > &	readOptionalCArray (std::istream &in, const char label, Type value, int n)
	Add and read an optional C array parameter.
template<typename Type>
DArrayParam< Type > &	readDArray (std::istream &in, const char *label, DArray< Type > &array, int n)
	Add and read a required DArray < Type > parameter.
template<typename Type>
DArrayParam< Type > &	readOptionalDArray (std::istream &in, const char *label, DArray< Type > &array, int n)
	Add and read an optional DArray < Type > parameter.
template<typename Type, int N>
FArrayParam< Type, N > &	readFArray (std::istream &in, const char *label, FArray< Type, N > &array)
	Add and read a required FArray < Type, N > array parameter.
template<typename Type, int N>
FArrayParam< Type, N > &	readOptionalFArray (std::istream &in, const char *label, FArray< Type, N > &array)
	Add and read an optional FArray < Type, N > array parameter.
template<typename Type, int N>
FSArrayParam< Type, N > &	readFSArray (std::istream &in, const char *label, FSArray< Type, N > &array, int size)
	Add and read a required FSArray < Type, N > array parameter.
template<typename Type, int N>
FSArrayParam< Type, N > &	readOptionalFSArray (std::istream &in, const char *label, FSArray< Type, N > &array, int size)
	Add and read an optional FSArray < Type, N > array parameter.
template<typename Type>
CArray2DParam< Type > &	readCArray2D (std::istream &in, const char label, Type value, int m, int n, int np)
	Add and read a required CArray2DParam < Type > 2D C-array.
template<typename Type>
CArray2DParam< Type > &	readOptionalCArray2D (std::istream &in, const char label, Type value, int m, int n, int np)
	Add and read an optional CArray2DParam < Type > 2D C-array parameter.
template<typename Type>
DMatrixParam< Type > &	readDMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int m, int n)
	Add and read a required DMatrix < Type > matrix parameter.
template<typename Type>
DMatrixParam< Type > &	readOptionalDMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int m, int n)
	Add and read an optional DMatrix < Type > matrix parameter.
template<typename Type>
DSymmMatrixParam< Type > &	readDSymmMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int n)
	Add and read a required symmetrix DMatrix.
template<typename Type>
DSymmMatrixParam< Type > &	readOptionalDSymmMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int n)
	Add and read an optional DMatrix matrix parameter.
Begin &	readBegin (std::istream &in, const char *label, bool isRequired=true)
	Add and read a class label and opening bracket.
End &	readEnd (std::istream &in)
	Add and read the closing bracket.
Blank &	readBlank (std::istream &in)
	Add and read a new Blank object, representing a blank line.
void	loadParamComposite (Serializable::IArchive &ar, ParamComposite &child, bool next=true)
	Add and load a required child ParamComposite.
void	loadParamCompositeOptional (Serializable::IArchive &ar, ParamComposite &child, bool next=true)
	Add and load an optional child ParamComposite if isActive.
template<typename Type>
ScalarParam< Type > &	loadParameter (Serializable::IArchive &ar, const char *label, Type &value, bool isRequired)
	Add and load a new ScalarParam < Type > object.
template<typename Type>
ScalarParam< Type > &	loadParameter (Serializable::IArchive &ar, const char *label, Type &value)
	Add and load new required ScalarParam < Type > object.
template<typename Type>
CArrayParam< Type > &	loadCArray (Serializable::IArchive &ar, const char label, Type value, int n, bool isRequired)
	Add a C array parameter and load its elements.
template<typename Type>
CArrayParam< Type > &	loadCArray (Serializable::IArchive &ar, const char label, Type value, int n)
	Add and load a required CArrayParam< Type > array parameter.
template<typename Type>
DArrayParam< Type > &	loadDArray (Serializable::IArchive &ar, const char *label, DArray< Type > &array, int n, bool isRequired)
	Add an load a DArray < Type > array parameter.
template<typename Type>
DArrayParam< Type > &	loadDArray (Serializable::IArchive &ar, const char *label, DArray< Type > &array, int n)
	Add and load a required DArray< Type > array parameter.
template<typename Type, int N>
FArrayParam< Type, N > &	loadFArray (Serializable::IArchive &ar, const char *label, FArray< Type, N > &array, bool isRequired)
	Add and load an FArray < Type, N > fixed-size array parameter.
template<typename Type, int N>
FArrayParam< Type, N > &	loadFArray (Serializable::IArchive &ar, const char *label, FArray< Type, N > &array)
	Add and load a required FArray < Type > array parameter.
template<typename Type, int N>
FSArrayParam< Type, N > &	loadFSArray (Serializable::IArchive &ar, const char *label, FSArray< Type, N > &array, int size, bool isRequired)
	Add and load an FSArray < Type, N > array parameter.
template<typename Type, int N>
FSArrayParam< Type, N > &	loadFSArray (Serializable::IArchive &ar, const char *label, FSArray< Type, N > &array, int size)
	Add and load a required FSArray < Type > array parameter.
template<typename Type>
CArray2DParam< Type > &	loadCArray2D (Serializable::IArchive &ar, const char label, Type value, int m, int n, int np, bool isRequired)
	Add and load a CArray2DParam < Type > C 2D array parameter.
template<typename Type>
CArray2DParam< Type > &	loadCArray2D (Serializable::IArchive &ar, const char label, Type value, int m, int n, int np)
	Add and load a required < Type > matrix parameter.
template<typename Type>
DMatrixParam< Type > &	loadDMatrix (Serializable::IArchive &ar, const char *label, DMatrix< Type > &matrix, int m, int n, bool isRequired)
	Add and load a DMatrixParam < Type > matrix parameter.
template<typename Type>
DMatrixParam< Type > &	loadDMatrix (Serializable::IArchive &ar, const char *label, DMatrix< Type > &matrix, int m, int n)
	Add and load a required DMatrixParam < Type > matrix parameter.
template<typename Type>
DSymmMatrixParam< Type > &	loadDSymmMatrix (Serializable::IArchive &ar, const char *label, DMatrix< Type > &matrix, int n, bool isRequired)
	Add and load a symmetric DSymmMatrixParam < Type > matrix parameter.
template<typename Type>
DSymmMatrixParam< Type > &	loadDSymmMatrix (Serializable::IArchive &ar, const char *label, DMatrix< Type > &matrix, int n)
	Add and load a required DSymmMatrixParam < Type > matrix parameter.
void	addParamComposite (ParamComposite &child, bool next=true)
	Add a child ParamComposite object to the format array.
Begin &	addBegin (const char *label)
	Add a Begin object representing a class name and bracket.
End &	addEnd ()
	Add a closing bracket.
Blank &	addBlank ()
	Create and add a new Blank object, representing a blank line.
std::string	className () const
	Get class name string.
bool	isRequired () const
	Is this ParamComposite required in the input file?
bool	isActive () const
	Is this parameter active?
Public Member Functions inherited from Util::ParamComponent
virtual	~ParamComponent ()
	Destructor.
void	setIndent (const ParamComponent &parent, bool next=true)
	Set indent level.
std::string	indent () const
	Return indent string for this object (string of spaces).
template<class Archive>
void	serialize (Archive &ar, const unsigned int version)
	Serialize this ParamComponent as a string.
Public Member Functions inherited from Util::Serializable
virtual	~Serializable ()
	Destructor.
Public Member Functions inherited from Util::MpiFileIo
	MpiFileIo ()
	Constructor.
	MpiFileIo (const MpiFileIo &other)
	Copy constructor.
bool	isIoProcessor () const
	Can this processor do file I/O ?

Accessors
FhMolecule &	molecule (int id)
	Get a molecule object (non-const reference).
double	mu (int id) const
	Return chemical potential for one species.
double	phi (int id) const
	Return molecular volume fraction for one species.
double	c (int id) const
	Return monomer volume fraction for one monomer type.
double	fHelmholtz () const
	Return Helmholtz free energy per monomer / kT.
double	pressure () const
	Return pressure in units of kT / monomer volume.
int	nMolecule () const
	Get number of molecule species (polymer + solvent).
int	nMonomer () const
	Get number of monomer types.
void	validate () const
	Validate all data structures.

Additional Inherited Members
Public Types inherited from Util::Serializable
typedef BinaryFileOArchive	OArchive
	Type of output archive used by save method.
typedef BinaryFileIArchive	IArchive
	Type of input archive used by load method.
Static Public Member Functions inherited from Util::ParamComponent
static void	initStatic ()
	Initialize static echo member to false.
static void	setEcho (bool echo=true)
	Enable or disable echoing for all subclasses of ParamComponent.
static bool	echo ()
	Get echo parameter.
void	setClassName (const char *className)
	Set class name string.
void	setIsRequired (bool isRequired)
	Set or unset the isActive flag.
void	setIsActive (bool isActive)
	Set or unset the isActive flag.
void	setParent (ParamComponent &param, bool next=true)
	Set this to the parent of a child component.
void	addComponent (ParamComponent &param, bool isLeaf=true)
	Add a new ParamComponent object to the format array.
template<typename Type>
ScalarParam< Type > &	add (std::istream &in, const char *label, Type &value, bool isRequired=true)
	Add a new required ScalarParam < Type > object.
template<typename Type>
CArrayParam< Type > &	addCArray (std::istream &in, const char label, Type value, int n, bool isRequired=true)
	Add (but do not read) a required C array parameter.
template<typename Type>
DArrayParam< Type > &	addDArray (std::istream &in, const char *label, DArray< Type > &array, int n, bool isRequired=true)
	Add (but do not read) a DArray < Type > parameter.
template<typename Type, int N>
FArrayParam< Type, N > &	addFArray (std::istream &in, const char *label, FArray< Type, N > &array, bool isRequired=true)
	Add (but do not read) a FArray < Type, N > array parameter.
template<typename Type, int N>
FSArrayParam< Type, N > &	addFSArray (std::istream &in, const char *label, FSArray< Type, N > &array, int size, bool isRequired=true)
	Add (but do not read) a FSArray < Type, N > array parameter.
template<typename Type>
CArray2DParam< Type > &	addCArray2D (std::istream &in, const char label, Type value, int m, int n, int np, bool isRequired=true)
	Add (but do not read) a CArray2DParam < Type > 2D C-array.
template<typename Type>
DMatrixParam< Type > &	addDMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int m, int n, bool isRequired=true)
	Add and read a required DMatrix < Type > matrix parameter.
Protected Member Functions inherited from Util::ParamComponent
	ParamComponent ()
	Constructor.
	ParamComponent (const ParamComponent &other)
	Copy constructor.

Detailed Description

A spatially homogeneous mixture.

Definition at line 34 of file FhMixture.h.

Constructor & Destructor Documentation

◆ FhMixture()

Pscf::FhMixture::FhMixture ( )

Constructor.

Definition at line 20 of file FhMixture.cpp.

References Util::ParamComposite::ParamComposite(), and Util::ParamComposite::setClassName().

◆ ~FhMixture()

Pscf::FhMixture::~FhMixture ( )

Destructor.

Definition at line 44 of file FhMixture.cpp.

Member Function Documentation

◆ readParameters()

void Pscf::FhMixture::readParameters ( std::istream & in )

virtual

Read parameters from file and initialize.

Parameters

in	input parameter file

Reimplemented from Util::ParamComposite.

Definition at line 54 of file FhMixture.cpp.

References Util::ParamComposite::read(), Util::ParamComposite::readParamComposite(), UTIL_ASSERT, and validate().

◆ initialize()

template<typename WT>

void Pscf::FhMixture::initialize ( MixtureBase< WT > const & mixture )

Initialize to properties of a MixtureBase descriptor.

Parameters

mixture descriptor for a SCFT or FTS mixture

Definition at line 24 of file FhMixture.tpp.

References Util::DArray< Data >::allocate(), Pscf::FhMolecule::clump(), Pscf::FhMolecule::computeSize(), Pscf::PolymerSpecies< WT >::edge(), Pscf::Edge::length(), molecule(), Pscf::Edge::monomerId(), Pscf::SolventSpecies< WT >::monomerId(), Pscf::PolymerSpecies< WT >::nBlock(), nMolecule(), nMonomer(), Pscf::MixtureBase< WT >::nMonomer(), Pscf::MixtureBase< WT >::nPolymer(), Pscf::MixtureBase< WT >::nSolvent(), Pscf::MixtureBase< WT >::polymerSpecies(), Pscf::FhClump::setMonomerId(), Pscf::FhMolecule::setNClump(), setNMolecule(), setNMonomer(), Pscf::FhClump::setSize(), Pscf::SolventSpecies< WT >::size(), Pscf::MixtureBase< WT >::solventSpecies(), and UTIL_CHECK.

◆ setNMolecule()

void Pscf::FhMixture::setNMolecule ( int nMolecule )

Set the number of molecular species and allocate memory.

Parameters

nMolecule number of molecular species (polymer and solvent)

Definition at line 74 of file FhMixture.cpp.

References nMolecule(), and UTIL_CHECK.

Referenced by initialize().

◆ setNMonomer()

void Pscf::FhMixture::setNMonomer ( int nMonomer )

Set the number of monomer types.

Parameters

nMonomer number of monomer types.

Definition at line 84 of file FhMixture.cpp.

References nMonomer(), and UTIL_CHECK.

Referenced by initialize().

◆ setComposition()

void Pscf::FhMixture::setComposition ( DArray< double > const & phi )

Set system composition.

Parameters

phi	array of molecular volume fractions.

Definition at line 96 of file FhMixture.cpp.

References phi(), UTIL_ASSERT, UTIL_CHECK, and validate().

Referenced by computePhi().

◆ computeMu()

void Pscf::FhMixture::computeMu	(	FhInteraction const &	interaction,
		double	xi = 0.0 )

Compute chemical potential from preset composition.

Precondition: setComposition must be called prior. Postcondition: Upon return, mu array is set.

Parameters

interaction	excess free energy model (input)
xi	Lagrange multiplier field (input)

Definition at line 154 of file FhMixture.cpp.

References c(), Pscf::FhMolecule::clump(), Pscf::FhInteraction::computeW(), Pscf::FhClump::monomerId(), mu(), Pscf::FhMolecule::nClump(), Pscf::FhInteraction::nMonomer(), Pscf::FhClump::size(), Pscf::FhMolecule::size(), and UTIL_CHECK.

Referenced by computePhi().

◆ computePhi()

void Pscf::FhMixture::computePhi	(	FhInteraction const &	interaction,
		DArray< double > const &	mu,
		DArray< double > const &	phi,
		double &	xi )

Compute composition from chemical potentials.

Parameters

interaction	excess free energy model (input)
mu	target molecular chemical potentials (input)
phi	guess of molecular volume fractions (input)
xi	Lagrange multiplier field (input/output)

Definition at line 183 of file FhMixture.cpp.

References Pscf::FhMolecule::clump(), Pscf::FhInteraction::computeDwDc(), computeMu(), molecule(), Pscf::FhClump::monomerId(), mu(), Pscf::FhMolecule::nClump(), Pscf::FhInteraction::nMonomer(), phi(), setComposition(), Pscf::FhClump::size(), Pscf::FhMolecule::size(), UTIL_ASSERT, and UTIL_THROW.

◆ computeFreeEnergy()

void Pscf::FhMixture::computeFreeEnergy ( FhInteraction const & interaction )

Compute Helmholtz free energy and pressure.

Preconditions and postconditions:

Precondition: setComposition must be called prior.; computeMu must be called prior.

Postcondition: fHelmholtz and pressure are set.

Parameters

interaction excess free energy model (input)

Definition at line 377 of file FhMixture.cpp.

References Pscf::FhInteraction::fHelmholtz().

◆ molecule()

FhMolecule & Pscf::FhMixture::molecule ( int id )

inline

Get a molecule object (non-const reference).

Parameters

id	integer molecule species index (0 <= id < nMolecule)

Definition at line 298 of file FhMixture.h.

References UTIL_ASSERT.

Referenced by computePhi(), and initialize().

◆ mu()

double Pscf::FhMixture::mu ( int id ) const

inline

Return chemical potential for one species.

Parameters

id	integer molecule species index (0 <= id < nMolecule)

Definition at line 305 of file FhMixture.h.

References UTIL_ASSERT.

Referenced by computeMu(), and computePhi().

◆ phi()

double Pscf::FhMixture::phi ( int id ) const

inline

Return molecular volume fraction for one species.

Parameters

id	integer molecule species index (0 <= id < nMolecule)

Definition at line 312 of file FhMixture.h.

References UTIL_ASSERT.

Referenced by computePhi(), and setComposition().

◆ c()

double Pscf::FhMixture::c ( int id ) const

inline

Return monomer volume fraction for one monomer type.

Parameters

id	monomer type index (0 <= id < nMonomer)

Definition at line 319 of file FhMixture.h.

References UTIL_ASSERT.

Referenced by computeMu().

◆ fHelmholtz()

double Pscf::FhMixture::fHelmholtz ( ) const

inline

Return Helmholtz free energy per monomer / kT.

Definition at line 326 of file FhMixture.h.

◆ pressure()

double Pscf::FhMixture::pressure ( ) const

inline

Return pressure in units of kT / monomer volume.

Definition at line 329 of file FhMixture.h.

◆ nMolecule()

int Pscf::FhMixture::nMolecule ( ) const

inline

Get number of molecule species (polymer + solvent).

Definition at line 332 of file FhMixture.h.

Referenced by initialize(), and setNMolecule().

◆ nMonomer()

int Pscf::FhMixture::nMonomer ( ) const

inline

Get number of monomer types.

Definition at line 335 of file FhMixture.h.

Referenced by initialize(), and setNMonomer().

◆ validate()

void Pscf::FhMixture::validate ( ) const

Validate all data structures.

Throw an exception if an error is found.

Definition at line 403 of file FhMixture.cpp.

References Pscf::FhMolecule::clump(), Pscf::FhClump::monomerId(), Pscf::FhMolecule::nClump(), and UTIL_ASSERT.

Referenced by readParameters(), and setComposition().

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

Public Member Functions

Accessors

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ FhMixture()

◆ ~FhMixture()

Member Function Documentation

◆ readParameters()

◆ initialize()

◆ setNMolecule()

◆ setNMonomer()

◆ setComposition()

◆ computeMu()

◆ computePhi()

◆ computeFreeEnergy()

◆ molecule()

◆ mu()

◆ phi()

◆ c()

◆ fHelmholtz()

◆ pressure()

◆ nMolecule()

◆ nMonomer()

◆ validate()