Flory-Huggins excess free energy model. More...

#include <Interaction.h>

Inheritance diagram for Pscf::Interaction:

Public Member Functions
	Interaction ()
	Constructor.
virtual	~Interaction ()
	Destructor.
void	setNMonomer (int nMonomer)
	Set the number of monomer types.
virtual void	readParameters (std::istream &in)
	Read chi parameters.
void	setChi (int i, int j, double chi)
	Change one element of the chi matrix.
virtual double	fHelmholtz (Array< double > const &c) const
	Compute excess Helmholtz free energy per monomer.
virtual void	computeW (Array< double > const &c, Array< double > &w) const
	Compute chemical potential from concentration.
virtual void	computeC (Array< double > const &w, Array< double > &c, double &xi) const
	Compute concentration from chemical potential fields.
virtual void	computeXi (Array< double > const &w, double &xi) const
	Compute Langrange multiplier xi from chemical potential fields.
virtual void	computeDwDc (Array< double > const &c, Matrix< double > &dWdC) const
	Compute second derivatives of free energy.
DMatrix< double > const &	chi () const
	Return the chi matrix by const reference.
double	chi (int i, int j) const
	Return one element of the chi matrix.
double	chiInverse (int i, int j) const
	Return one element of the inverse chi matrix.
int	nMonomer () const
	Get number of monomer types.
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 ?

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

Flory-Huggins excess free energy model.

Definition at line 25 of file Interaction.h.

Constructor & Destructor Documentation

◆ Interaction()

Pscf::Interaction::Interaction ( )

Constructor.

Definition at line 18 of file Interaction.cpp.

References Util::ParamComposite::setClassName().

◆ ~Interaction()

Pscf::Interaction::~Interaction ( )

virtual

Destructor.

Definition at line 25 of file Interaction.cpp.

Member Function Documentation

◆ setNMonomer()

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

Set the number of monomer types.

Parameters

nMonomer number of monomer types.

Definition at line 31 of file Interaction.cpp.

References nMonomer(), and UTIL_CHECK.

Referenced by Pscf::R1d::System::readParameters().

◆ readParameters()

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

virtual

Read chi parameters.

Must be called after setNMonomer.

Reimplemented from Util::ParamComposite.

Definition at line 43 of file Interaction.cpp.

References nMonomer(), Util::ParamComposite::readDSymmMatrix(), and UTIL_CHECK.

◆ setChi()

void Pscf::Interaction::setChi	(	int	i,
		int	j,
		double	chi )

Change one element of the chi matrix.

Parameters

i	row index
j	column index
chi	input value of chi

Definition at line 78 of file Interaction.cpp.

References chi().

◆ fHelmholtz()

double Pscf::Interaction::fHelmholtz ( Array< double > const & c ) const

virtual

Compute excess Helmholtz free energy per monomer.

Parameters

c	array of concentrations, for each type (input)

Definition at line 92 of file Interaction.cpp.

References nMonomer().

Referenced by Pscf::FloryHuggins::Mixture::computeFreeEnergy(), and Pscf::R1d::System::computeFreeEnergy().

◆ computeW()

void Pscf::Interaction::computeW	(	Array< double > const &	c,
		Array< double > &	w ) const

virtual

Compute chemical potential from concentration.

Parameters

c	array of concentrations, for each type (input)
w	array of chemical potentials for types (ouptut)

Definition at line 108 of file Interaction.cpp.

References nMonomer().

Referenced by Pscf::FloryHuggins::Mixture::computeMu().

◆ computeC()

void Pscf::Interaction::computeC	(	Array< double > const &	w,
		Array< double > &	c,
		double &	xi ) const

virtual

Compute concentration from chemical potential fields.

Parameters

w	array of chemical potentials for types (inut)
c	array of vol. fractions, for each type (output)
xi	Langrange multiplier pressure (output)

Definition at line 124 of file Interaction.cpp.

References nMonomer().

◆ computeXi()

void Pscf::Interaction::computeXi	(	Array< double > const &	w,
		double &	xi ) const

virtual

Compute Langrange multiplier xi from chemical potential fields.

Parameters

w	array of chemical potentials for types (input)
xi	Langrange multiplier pressure (output)

Definition at line 150 of file Interaction.cpp.

References nMonomer().

◆ computeDwDc()

void Pscf::Interaction::computeDwDc	(	Array< double > const &	c,
		Matrix< double > &	dWdC ) const

virtual

Compute second derivatives of free energy.

Upon return, the elements of the square matrix dWdC, are given by derivatives dWdC(i,j) = dW(i)/dC(j), which are also second derivatives of the interaction free energy. For this Flory-Huggins chi parameter model, this is simply given by the chi matrix dWdC(i,j) = chi(i, j).

Parameters

c	array of concentrations, for each type (input)
dWdC	matrix of derivatives (output)

Definition at line 169 of file Interaction.cpp.

References nMonomer().

Referenced by Pscf::FloryHuggins::Mixture::computePhi().

◆ chi() [1/2]

DMatrix< double > const & Pscf::Interaction::chi ( ) const

inline

Return the chi matrix by const reference.

Definition at line 168 of file Interaction.h.

Referenced by setChi(), and Pscf::AmbdInteraction::update().

◆ chi() [2/2]

double Pscf::Interaction::chi	(	int	i,
		int	j ) const

inline

Return one element of the chi matrix.

Parameters

i	row index
j	column index

Definition at line 171 of file Interaction.h.

◆ chiInverse()

double Pscf::Interaction::chiInverse	(	int	i,
		int	j ) const

inline

Return one element of the inverse chi matrix.

Parameters

i	row index
j	column index

Definition at line 174 of file Interaction.h.

Referenced by Pscf::AmbdInteraction::update().

◆ nMonomer()

int Pscf::Interaction::nMonomer ( ) const

inline

Get number of monomer types.

Definition at line 165 of file Interaction.h.

Referenced by computeC(), computeDwDc(), Pscf::FloryHuggins::Mixture::computeMu(), Pscf::FloryHuggins::Mixture::computePhi(), computeW(), computeXi(), fHelmholtz(), readParameters(), setNMonomer(), and Pscf::AmbdInteraction::update().

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

Public Member Functions

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ Interaction()

◆ ~Interaction()

Member Function Documentation

◆ setNMonomer()

◆ readParameters()

◆ setChi()

◆ fHelmholtz()

◆ computeW()

◆ computeC()

◆ computeXi()

◆ computeDwDc()

◆ chi() [1/2]

◆ chi() [2/2]

◆ chiInverse()

◆ nMonomer()