Abstract base class for objects that generate fields for ImposedFields. More...

#include <FieldGenerator.h>

Inheritance diagram for Pscf::FieldGenerator:

Public Types
enum	Type
	Enum representing the type of field (mask, external field, or both). More...

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.

Public Member Functions
	FieldGenerator ()
	Constructor.

	~FieldGenerator ()
	Destructor.

void	setup ()
	Allocate, check compatibility, calculate, and store the field(s)

void	update ()
	Check whether system has changed and update the field(s) if necessary.

bool	isDependent () const
	Is this object dependent on the parameters of another FieldGenerator?

virtual void	checkCompatibility ()=0
	Check that the system is compatible with these fields.

virtual bool	updateNeeded () const =0
	Check whether system has changed such that the field(s) need updating.

virtual bool	isGenerated () const =0
	Check whether the field(s) have been generated.

virtual double	stressTerm (int paramId) const
	Get contribution to the stress from this imposed field.

virtual double	modifyStress (int paramId, double stress) const
	Modify stress value if necessary.

Type	type () const
	Return Type enumeration value (Mask, External, or None)

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	readParameters (std::istream &in)
	Read the body of parameter block, without begin and end lines.

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 ?

void	setIoCommunicator (MPI::Intracomm &communicator)
	Set the communicator.

void	clearCommunicator ()
	Clear (nullify) the communicator.

bool	hasIoCommunicator () const
	Does this object have an associated MPI communicator?

MPI::Intracomm &	ioCommunicator () const
	Get the MPI communicator by reference.

Public Member Functions inherited from Pscf::ParameterModifier
	ParameterModifier ()
	Constructor.

	~ParameterModifier ()
	Destructor.

virtual GArray< ParameterType >	getParameterTypes ()
	Return specialized sweep parameter types to add to the Sweep object.

virtual void	setParameter (std::string name, DArray< int > ids, double value, bool &success)
	Set the value of a specialized sweep parameter.

virtual double	getParameter (std::string name, DArray< int > ids, bool &success) const
	Get the value of a specialized sweep parameter.

void	setParameter (std::string name, DArray< int > ids, double value)
	Set the value of a specialized sweep parameter.

double	getParameter (std::string name, DArray< int > ids) const
	Get the value of a specialized sweep parameter.

Protected Member Functions
virtual void	allocate ()=0
	Allocate container(s) necessary to generate and store field(s)

virtual void	generate ()=0
	Generate the field(s) and store where the Iterator can access.

Protected Member Functions inherited from Util::ParamComposite
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.

Protected Attributes
Type	type_
	Type of field (Mask, External, Both, or None)

bool	isDependent_
	Is this object dependent on the parameters of another FieldGenerator?

Additional Inherited Members
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.

Detailed Description

Abstract base class for objects that generate fields for ImposedFields.

A FieldGenerator subclass will contain code to generate a mask (which imposes geometric confinement), a set of external fields (one for each monomer species), or both, based on a set of input parameters defined by the subclass. The interface for the FieldGenerator to exchange this information with the System object is contained within the class ImposedFieldsTmpl, which contains up to two FieldGenerator objects as members.

Definition at line 31 of file FieldGenerator.h.

Member Enumeration Documentation

◆ Type

enum Pscf::FieldGenerator::Type

Enum representing the type of field (mask, external field, or both).

Definition at line 40 of file FieldGenerator.h.

Constructor & Destructor Documentation

◆ FieldGenerator()

Pscf::FieldGenerator::FieldGenerator ( )

Constructor.

Definition at line 14 of file FieldGenerator.cpp.

◆ ~FieldGenerator()

Pscf::FieldGenerator::~FieldGenerator ( )

Destructor.

Definition at line 20 of file FieldGenerator.cpp.

Member Function Documentation

◆ setup()

void Pscf::FieldGenerator::setup ( )

Allocate, check compatibility, calculate, and store the field(s)

Definition at line 24 of file FieldGenerator.cpp.

References allocate(), checkCompatibility(), generate(), isGenerated(), and update().

Referenced by Pscf::ImposedFieldsTmpl::setup().

◆ update()

void Pscf::FieldGenerator::update ( )

Check whether system has changed and update the field(s) if necessary.

Definition at line 36 of file FieldGenerator.cpp.

References generate(), and updateNeeded().

Referenced by setup(), and Pscf::ImposedFieldsTmpl::update().

◆ isDependent()

bool Pscf::FieldGenerator::isDependent ( ) const

inline

Is this object dependent on the parameters of another FieldGenerator?

The parent ImposedFieldsGenerator object can contain up to two FieldGenerator objects: a mask and an external field. In some cases, the properties of one may be dependent on the properties of the other. isDependent allows a FieldGenerator to indicate to the parent object that it needs to read the parameters of the other FieldGenerator in addition to its own.

During readParameters, the parent object will first allow the independent FieldGenerator to read its own parameters. It will then rewind the istream to allow the dependent FieldGenerator to read the parameters of the object on which it is dependent, followed by its own parameters.

Therefore, a dependent FieldGenerator must be the second of two FieldGenerators stored in a parent ImposedFieldsGenerator, and two FieldGenerators may not be dependent on each other. In such a circumstance, a single FieldGenerator of type "Both" should be used instead.

Definition at line 186 of file FieldGenerator.h.

References isDependent_.

Referenced by Pscf::ImposedFieldsTmpl::readParameters().

◆ checkCompatibility()

virtual void Pscf::FieldGenerator::checkCompatibility ( )

pure virtual

Check that the system is compatible with these fields.

This may, for example, involve checking that the fields satisfy the system's symmetry and lattice system, and ensuring that the unit cell is only allowed to adjust its size in ways that agree with the design of the fields.

Implemented in Pscf::Prdc::ExtGenFilmBase< D >, and Pscf::Prdc::MaskGenFilmBase< D >.

Referenced by setup().

◆ updateNeeded()

virtual bool Pscf::FieldGenerator::updateNeeded ( ) const

pure virtual

Check whether system has changed such that the field(s) need updating.

Implemented in Pscf::Prdc::ExtGenFilmBase< D >, and Pscf::Prdc::MaskGenFilmBase< D >.

Referenced by update().

◆ isGenerated()

virtual bool Pscf::FieldGenerator::isGenerated ( ) const

pure virtual

Check whether the field(s) have been generated.

Implemented in Pscf::Prdc::ExtGenFilmBase< D >, Pscf::Prdc::MaskGenFilmBase< D >, Pscf::Rpc::ExtGenFilm< D >, Pscf::Rpc::MaskGenFilm< D >, Pscf::Rpg::ExtGenFilm< D >, and Pscf::Rpg::MaskGenFilm< D >.

Referenced by setup().

◆ stressTerm()

virtual double Pscf::FieldGenerator::stressTerm ( int paramId ) const

inlinevirtual

Get contribution to the stress from this imposed field.

If the imposed fields change in a non-affine manner under changes in the lattice parameters, then the "stress" used to optimize the lattice parameters must contain additional terms arising from the imposed field(s). A term arises from the presence of external fields, and two terms arise from the presence of the mask. Thus, this method may return a nonzero value regardless of the Type of this object. A return value of zero indicates that the imposed field(s) stretch affinely under a change in the given lattice parameter. The default implementation returns zero; subclasses should override this method if necessary.

Parameters

paramId index of the lattice parameter being varied

Reimplemented in Pscf::Prdc::ExtGenFilmBase< D >, Pscf::Prdc::MaskGenFilmBase< D >, Pscf::Rpc::ExtGenFilm< D >, Pscf::Rpc::MaskGenFilm< D >, Pscf::Rpg::ExtGenFilm< D >, and Pscf::Rpg::MaskGenFilm< D >.

Definition at line 122 of file FieldGenerator.h.

Referenced by Pscf::ImposedFieldsTmpl::correctedStress(), and Pscf::Rpc::ImposedFieldsGenerator< D >::type().

◆ modifyStress()

virtual double Pscf::FieldGenerator::modifyStress	(	int	paramId,
		double	stress ) const

inlinevirtual

Modify stress value if necessary.

It may be preferable with certain imposed fields to minimize a
property other than fHelmholtz with respect to the lattice
parameters. For instance, in a thin film it is useful to minimize the excess free energy per unit area, (fHelmholtz - fRef) * Delta, where fRef is a reference free energy and Delta is the film thickness. The information needed to perform such a modification is often contained within the FieldGenerator objects. Therefore, this method allows subclasses of FieldGenerator to modify the stress.

The method should be called by the ImposedFieldsGenerator object that owns this object, and the return value should be used to compute error and optimize the lattice parameters.

By default, this method will simply return the value of stress that is provided as an input, without performing a modification.

Parameters

paramId	index of the lattice parameter with this stress
stress	stress value calculated by Mixture object

Reimplemented in Pscf::Prdc::MaskGenFilmBase< D >, Pscf::Rpc::MaskGenFilm< D >, and Pscf::Rpg::MaskGenFilm< D >.

Definition at line 148 of file FieldGenerator.h.

◆ type()

Type Pscf::FieldGenerator::type ( ) const

inline

Return Type enumeration value (Mask, External, or None)

This value should be initialized by subclasses during construction.

Definition at line 156 of file FieldGenerator.h.

References type_.

Referenced by pscfpp.field.Field::__init__(), pscfpp.field.Field::__str__(), pscfpp.field.Field::read(), and Pscf::ImposedFieldsTmpl::readParameters().

◆ allocate()

virtual void Pscf::FieldGenerator::allocate ( )

protectedpure virtual

Allocate container(s) necessary to generate and store field(s)

Implemented in Pscf::Prdc::ExtGenFilmBase< D >, Pscf::Prdc::MaskGenFilmBase< D >, Pscf::Rpc::ExtGenFilm< D >, Pscf::Rpc::MaskGenFilm< D >, Pscf::Rpg::ExtGenFilm< D >, and Pscf::Rpg::MaskGenFilm< D >.

Referenced by setup().

◆ generate()

virtual void Pscf::FieldGenerator::generate ( )

protectedpure virtual

Generate the field(s) and store where the Iterator can access.

Implemented in Pscf::Prdc::ExtGenFilmBase< D >, Pscf::Prdc::MaskGenFilmBase< D >, Pscf::Rpc::ExtGenFilm< D >, Pscf::Rpc::MaskGenFilm< D >, Pscf::Rpg::ExtGenFilm< D >, and Pscf::Rpg::MaskGenFilm< D >.

Referenced by setup(), and update().

Member Data Documentation

◆ type_

Type Pscf::FieldGenerator::type_

protected

Type of field (Mask, External, Both, or None)

This parameter should be a private member of subclasses, and should be set in the constructor and left unchanged for the remainder of the calculation.

Definition at line 178 of file FieldGenerator.h.

Referenced by type().

◆ isDependent_

bool Pscf::FieldGenerator::isDependent_

protected

Is this object dependent on the parameters of another FieldGenerator?

Definition at line 181 of file FieldGenerator.h.

Referenced by isDependent().

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

Public Types

Public Member Functions

Protected Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Member Enumeration Documentation

◆ Type

Constructor & Destructor Documentation

◆ FieldGenerator()

◆ ~FieldGenerator()

Member Function Documentation

◆ setup()

◆ update()

◆ isDependent()

◆ checkCompatibility()

◆ updateNeeded()

◆ isGenerated()

◆ stressTerm()

◆ modifyStress()

◆ type()

◆ allocate()

◆ generate()

Member Data Documentation

◆ type_

◆ isDependent_