Base class field generator for MixAndMatchEnv in variable-cell SCFT. More...

#include <FieldGenerator.h>

Inheritance diagram for Pscf::Prdc::FieldGenerator:

Public Member Functions
	FieldGenerator ()
	Constructor.
	~FieldGenerator ()
	Destructor.
virtual double	stress (int paramId) const
	Get contribution to the stress from this imposed field.
virtual double	modifyStress (int paramId, double stress) const
	Modify stress to minimize a property other than fHelmholtz.
Public Member Functions inherited from Pscf::FieldGeneratorBase
	FieldGeneratorBase ()
	Constructor.
	~FieldGeneratorBase ()
	Destructor.
void	generate ()
	Checks if fields need to be (re)generated.
virtual bool	needsUpdate () const =0
	Check whether system has changed such that the field(s) need updating.
virtual void	checkCompatibility ()=0
	Check that the system is compatible with these fields.
Type	type () const
	Return Type enumeration value (Mask, External, or None)
bool	isDependent () const
	Is this object dependent on parameters of another FieldGeneratorBase?
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 ?
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.

Additional Inherited Members
Public Types inherited from Pscf::FieldGeneratorBase
enum	Type
	Enum representing the type of field (mask, external field, or none). 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.
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.
Protected Member Functions inherited from Pscf::FieldGeneratorBase
virtual void	compute ()=0
	Compute the field(s) and store where the System can access.
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 inherited from Pscf::FieldGeneratorBase
Type	type_
	Type of field (Mask, External, or None).
bool	isDependent_
	Is this object dependent on parameters of another FieldGeneratorBase?

Detailed Description

Base class field generator for MixAndMatchEnv in variable-cell SCFT.

The classes Environment, FieldGenerator, and MixAndMatchEnv in the Prdc namespace are extensions of EnvironmentBase, FieldGeneratorBase, and MixAndMatchEnvTmpl in the Pscf namespace, respectively. These Prdc classes are designed to simply add a feature that is not defined in the corresponding Pscf classes: the ability to calculate, store, and write an environment-modified stress that will be used to optimize the lattice parameters of the periodic unit cell.

Therefore, this class is simply a subclass of FieldGeneratorBase that defines two additional methods, stress() and modifyStress(), which are used by Prdc::MixAndMatchEnv.

Definition at line 35 of file FieldGenerator.h.

Constructor & Destructor Documentation

◆ FieldGenerator()

Pscf::Prdc::FieldGenerator::FieldGenerator ( )

Constructor.

Definition at line 14 of file FieldGenerator.cpp.

Referenced by Pscf::Prdc::FilmFieldGenExtBase< D >::FilmFieldGenExtBase(), and Pscf::Prdc::FilmFieldGenMaskBase< D >::FilmFieldGenMaskBase().

◆ ~FieldGenerator()

Pscf::Prdc::FieldGenerator::~FieldGenerator ( )

Destructor.

Definition at line 18 of file FieldGenerator.cpp.

Member Function Documentation

◆ stress()

double Pscf::Prdc::FieldGenerator::stress ( int paramId ) const

virtual

Get contribution to the stress from this imposed field.

If the imposed field(s) 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). 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 of the method raises an error. If a FieldGenerator subclass is designed to be used only in a rigid box, then the subclass does not need to redefine this method, as it will not ever be called. But subclasses must define the method if they are to be used with non-rigid boxes, or else the error message in this default implementation will be triggered.

Parameters

paramId index of the lattice parameter being varied

Reimplemented in Pscf::Prdc::FilmFieldGenExtBase< D >, Pscf::Prdc::FilmFieldGenMaskBase< D >, Pscf::Rpc::FilmFieldGenExt< D >, Pscf::Rpc::FilmFieldGenMask< D >, Pscf::Rpg::FilmFieldGenExt< D >, and Pscf::Rpg::FilmFieldGenMask< D >.

Definition at line 22 of file FieldGenerator.cpp.

References UTIL_THROW.

Referenced by modifyStress().

◆ modifyStress()

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

virtual

Modify stress to minimize a property other than fHelmholtz.

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 is called by the MixAndMatchEnv object that owns this object, and the return value should be used to 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, which corresponds to a stress that will be used to minimize fHelmholtz.

Parameters

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

Reimplemented in Pscf::Prdc::FilmFieldGenMaskBase< D >, Pscf::Rpc::FilmFieldGenMask< D >, and Pscf::Rpg::FilmFieldGenMask< D >.

Definition at line 28 of file FieldGenerator.cpp.

References stress().

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

Public Member Functions