Base class defining mask & external fields to impose on the calculation. More...

#include <ImposedFieldsTmpl.h>

Inheritance diagram for Pscf::ImposedFieldsTmpl:

Public Member Functions
	ImposedFieldsTmpl ()
	Constructor.

	~ImposedFieldsTmpl ()
	Destructor.

void	readParameters (std::istream &in)
	Read parameters from input stream.

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

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

double	correctedStress (int paramId, double stress) const
	Correct the stress value if necessary.

std::string	type () const
	Get the type string associated with this object.

FieldGenerator const &	fieldGenerator1 () const
	Return const references to the FieldGenerator child objects.

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

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

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.

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 ?

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.

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	createGenerators ()=0
	Create FieldGenerator objects for mask and/or external field.

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

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
FieldGenerator *	fieldGenPtr1_
	Pointer to the first FieldGenerator object (required).

FieldGenerator *	fieldGenPtr2_
	Pointer to the second FieldGenerator object (optional).

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.

Detailed Description

Base class defining mask & external fields to impose on the calculation.

Subclasses, which should be named ImposedFieldsGenerator in their respective namespaces, need to define only the createGenerators method, which uses the input parameter "type" to determine which types of FieldGenerator objects to create, and creates them. The types of FieldGenerator subclasses will, in general, depend on the namespace, which changes which strings are accepted values of the "type" parameter of this class.

Definition at line 33 of file ImposedFieldsTmpl.h.

Constructor & Destructor Documentation

◆ ImposedFieldsTmpl()

Pscf::ImposedFieldsTmpl::ImposedFieldsTmpl ( )

Constructor.

Definition at line 14 of file ImposedFieldsTmpl.cpp.

◆ ~ImposedFieldsTmpl()

Pscf::ImposedFieldsTmpl::~ImposedFieldsTmpl ( )

Destructor.

Definition at line 21 of file ImposedFieldsTmpl.cpp.

Member Function Documentation

◆ readParameters()

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

virtual

Read parameters from input stream.

Parameters

in	input stream

Reimplemented from Util::ParamComposite.

Definition at line 25 of file ImposedFieldsTmpl.cpp.

References Util::ParamComposite::addComponent(), Util::Label::clear(), createGenerators(), fieldGenPtr1_, fieldGenPtr2_, Pscf::FieldGenerator::isDependent(), Util::ParamComposite::read(), Util::ParamComposite::readParameters(), Util::ParamComposite::setParent(), Pscf::FieldGenerator::type(), UTIL_CHECK, and UTIL_THROW.

◆ setup()

void Pscf::ImposedFieldsTmpl::setup ( )

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

Definition at line 81 of file ImposedFieldsTmpl.cpp.

References fieldGenPtr1_, fieldGenPtr2_, and Pscf::FieldGenerator::setup().

◆ update()

void Pscf::ImposedFieldsTmpl::update ( )

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

Definition at line 88 of file ImposedFieldsTmpl.cpp.

References fieldGenPtr1_, fieldGenPtr2_, and Pscf::FieldGenerator::update().

◆ correctedStress()

double Pscf::ImposedFieldsTmpl::correctedStress	(	int	paramId,
		double	stress ) const

Correct the stress value if necessary.

There are two changes to the stress that may be necessary due to the presence of imposed fields. First, 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 contributions arising from the imposed field(s).

And second, 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. Therefore, a subclass of this class may modify the stress value accordingly via its modifyStress method.

This method first calls the stressTerm() methods of both FieldGenerator objects and adds them to the original value of stress that was passed in as a parameter, correcting for the former effect described above. It then calls the modifyStress method of this object, which can correct for the latter effect.

The method should be called by Iterator classes that own this object and the return value should be used to compute error and optimize the lattice parameters.

Parameters

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

Definition at line 95 of file ImposedFieldsTmpl.cpp.

References fieldGenPtr1_, and Pscf::FieldGenerator::stressTerm().

◆ type()

std::string Pscf::ImposedFieldsTmpl::type ( ) const

Get the type string associated with this object.

Definition at line 161 of file ImposedFieldsTmpl.cpp.

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

◆ fieldGenerator1()

FieldGenerator const & Pscf::ImposedFieldsTmpl::fieldGenerator1 ( ) const

Return const references to the FieldGenerator child objects.

Definition at line 165 of file ImposedFieldsTmpl.cpp.

References fieldGenPtr1_.

◆ getParameterTypes()

GArray< ParameterType > Pscf::ImposedFieldsTmpl::getParameterTypes ( )

virtual

Return specialized sweep parameter types to add to a Sweep object.

Reimplemented from Pscf::ParameterModifier.

Definition at line 115 of file ImposedFieldsTmpl.cpp.

References Util::GArray< Data >::append(), fieldGenPtr1_, fieldGenPtr2_, Pscf::ParameterModifier::getParameterTypes(), and Util::GArray< Data >::size().

◆ setParameter() [1/2]

void Pscf::ImposedFieldsTmpl::setParameter	(	std::string	name,
		DArray< int >	ids,
		double	value,
		bool &	success )

virtual

Set the value of a specialized sweep parameter.

Parameters

name	name of the specialized parameter
ids	array of integer indices specifying value to set
value	value to which the parameter is set
success	boolean flag used to indicate if parameter was set

Reimplemented from Pscf::ParameterModifier.

Definition at line 130 of file ImposedFieldsTmpl.cpp.

References fieldGenPtr1_, fieldGenPtr2_, and Pscf::ParameterModifier::setParameter().

◆ getParameter() [1/2]

double Pscf::ImposedFieldsTmpl::getParameter	(	std::string	name,
		DArray< int >	ids,
		bool &	success ) const

virtual

Get the value of a specialized sweep parameter.

Parameters

name	name of the specialized parameter
ids	array of integer indices specifying the value to get
success	boolean flag used to indicate if parameter was gotten

Reimplemented from Pscf::ParameterModifier.

Definition at line 144 of file ImposedFieldsTmpl.cpp.

References fieldGenPtr1_, fieldGenPtr2_, and Pscf::ParameterModifier::getParameter().

◆ createGenerators()

virtual void Pscf::ImposedFieldsTmpl::createGenerators ( )

protectedpure virtual

Create FieldGenerator objects for mask and/or external field.

This method must be defined in each subclass. In it, fieldGenPtr1_ and (optionally) fieldGenPtr2_ should be assigned to dynamically allocated FieldGenerator objects (created with "new" command). The actual class of each of these objects will be a subclass of FieldGenerator, and the type member of the FieldGenerator objects will depend on the "type" parameter that is read by this object.

If only fieldGenPtr1_ is assigned, then it can be any type of FieldGenerator (Mask, External, or Both). If both fieldGenPtr1_ and fieldGenPtr2_ are assigned, then one of them must be of type Mask and the other must be of type External.

This is the only method that must be defined by subclasses of this class. All other methods are fully defined in this class.

Referenced by readParameters().

◆ modifyStress()

double Pscf::ImposedFieldsTmpl::modifyStress	(	int	paramId,
		double	stress ) const

protectedvirtual

Modify the 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. Therefore, a subclass of this class may modify the stress value accordingly via this method, which is called by the method correctedStress after adding in the stress contributions from non-affine distortions of the imposed fields.

By default, this method will simply return the value of the stress that it was passed, without applying any modifications.

Parameters

paramId	index of the lattice parameter with this stress
stress	stress value

Reimplemented in Pscf::Rpc::ImposedFieldsGenerator< D >, and Pscf::Rpg::ImposedFieldsGenerator< D >.

Definition at line 172 of file ImposedFieldsTmpl.cpp.

◆ setParameter() [2/2]

void Pscf::ParameterModifier::setParameter	(	std::string	name,
		DArray< int >	ids,
		double	value )

Set the value of a specialized sweep parameter.

This is an overloaded version of the setParameter method above, which should be used only when the caller is certain that the specialized sweep parameter belongs to this ParameterModifier. An error will be thrown if the specialized parameter is not settable using this class.

Parameters

name	name of the specialized parameter
ids	array of integer indices specifying the value to set
value	the value to which the parameter is set

Definition at line 122 of file ParameterModifier.cpp.

◆ getParameter() [2/2]

double Pscf::ParameterModifier::getParameter	(	std::string	name,
		DArray< int >	ids ) const

Get the value of a specialized sweep parameter.

This is an overloaded version of the getParameter method above, which should be used only when the caller is certain that the specialized sweep parameter belongs to this ParameterModifier. An error will be thrown if the specialized parameter is not gettable using this class.

Parameters

name	name of the specialized parameter
ids	array of integer indices specifying the value to set

Definition at line 136 of file ParameterModifier.cpp.

Member Data Documentation

◆ fieldGenPtr1_

FieldGenerator* Pscf::ImposedFieldsTmpl::fieldGenPtr1_

protected

Pointer to the first FieldGenerator object (required).

This FieldGenerator may generate a mask, a set of external fields, or both.

Definition at line 190 of file ImposedFieldsTmpl.h.

Referenced by correctedStress(), fieldGenerator1(), getParameter(), getParameterTypes(), readParameters(), setParameter(), setup(), and update().

◆ fieldGenPtr2_

FieldGenerator* Pscf::ImposedFieldsTmpl::fieldGenPtr2_

protected

Pointer to the second FieldGenerator object (optional).

If fieldGenPtr1_ points to an object that generates a mask, then fieldGenPtr2_ points to an object that generates a set of external fields, and vice versa. If fieldGenPtr1_ points to an object that generates both, then fieldGenPtr2_ must be a null pointer.

Definition at line 200 of file ImposedFieldsTmpl.h.

Referenced by getParameter(), getParameterTypes(), readParameters(), setParameter(), setup(), Pscf::Rpc::ImposedFieldsGenerator< D >::type(), and update().

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

Public Member Functions

Protected Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ ImposedFieldsTmpl()

◆ ~ImposedFieldsTmpl()

Member Function Documentation

◆ readParameters()

◆ setup()

◆ update()

◆ correctedStress()

◆ type()

◆ fieldGenerator1()

◆ getParameterTypes()

◆ setParameter() [1/2]

◆ getParameter() [1/2]

◆ createGenerators()

◆ modifyStress()

◆ setParameter() [2/2]

◆ getParameter() [2/2]

Member Data Documentation

◆ fieldGenPtr1_

◆ fieldGenPtr2_