Base class defining mask that imposes thin film confinement. More...

#include <MaskGenFilmBase.h>

Inheritance diagram for Pscf::Prdc::MaskGenFilmBase< D >:

Public Member Functions
	MaskGenFilmBase ()
	Constructor.

	~MaskGenFilmBase ()
	Destructor.

void	readParameters (std::istream &in)
	Read parameter file block and initialize.

void	checkCompatibility ()
	Check that the system is compatible with this field.

bool	updateNeeded () const
	Check whether system has changed such that the field needs updating.

int	normalVecId () const
	Get value of normalVecId.

double	interfaceThickness () const
	Get value of interfaceThickness.

double	excludedThickness () const
	Get value of excludedThickness.

double	fBulk () const
	Get value of fBulk.

bool	hasFBulk () const
	Check whether a value of fBulk was provided.

bool	isGenerated () const =0
	Check whether the field has been generated.

virtual double	stressTerm (int paramId) const =0
	Get contribution to the stress from this mask.

virtual double	modifyStress (int paramId, double stress) const =0
	Modify stress value in direction normal to the film.

Public Member Functions inherited from Pscf::FieldGenerator
	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?

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	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
void	checkSpaceGroup () const
	Check that space group is compatible with the mask.

FSArray< bool, 6 >	modifyFlexibleParams (FSArray< bool, 6 > current, UnitCell< D > const &cell) const
	Modifies a flexibleParams array to be compatible with this mask.

void	checkLatticeVectors () const
	Check that lattice vectors are compatible with thin film constraint.

virtual void	allocate ()=0
	Allocate container necessary to generate and store field.

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

virtual void	setFlexibleParams () const =0
	Sets flexible lattice parameters to be compatible with the mask.

virtual std::string	systemSpaceGroup () const =0
	Get the space group name for this system.

virtual RealVec< D >	systemLatticeVector (int id) const =0
	Get one of the lattice vectors for this system.

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.

Protected Member Functions inherited from Pscf::FieldGenerator
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
RealVec< D >	normalVecCurrent_
	The lattice vector normal to the film used to generate these fields.

double	fBulk_
	Reference free energy used to calculate stress normal to the film.

Protected Attributes inherited from Pscf::FieldGenerator
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
Public Types inherited from Pscf::FieldGenerator
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.

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

template<int D>
class Pscf::Prdc::MaskGenFilmBase< D >

Base class defining mask that imposes thin film confinement.

This is a base class for MaskGenFilm that defines all traits of a MaskGenFilm that do not require access to the System (System access is needed, for example, to get the space group and set the mask field).

If the user chooses a MaskGenFilm object to construct the mask, then the system will contain two parallel hard surfaces ("walls"), confining the polymers/solvents to a "thin film" region of the unit cell. The shape of the mask is defined by three input parameters: normalVecId, excludedThickness, and interfaceThickness. See Thin-Film Confinement for more information.

Definition at line 39 of file MaskGenFilmBase.h.

Constructor & Destructor Documentation

◆ MaskGenFilmBase()

template<int D>

Pscf::Prdc::MaskGenFilmBase< D >::MaskGenFilmBase ( )

Constructor.

Definition at line 26 of file MaskGenFilmBase.tpp.

◆ ~MaskGenFilmBase()

template<int D>

Pscf::Prdc::MaskGenFilmBase< D >::~MaskGenFilmBase ( )

Destructor.

Definition at line 40 of file MaskGenFilmBase.tpp.

Member Function Documentation

◆ readParameters()

template<int D>

void Pscf::Prdc::MaskGenFilmBase< D >::readParameters ( std::istream & in )

virtual

Read parameter file block and initialize.

Parameters

in	input parameter stream

Reimplemented from Util::ParamComposite.

Definition at line 47 of file MaskGenFilmBase.tpp.

References Util::Parameter::isActive(), and UTIL_THROW.

◆ checkCompatibility()

template<int D>

void Pscf::Prdc::MaskGenFilmBase< D >::checkCompatibility ( )

virtual

Check that the system is compatible with this field.

This method calls setFlexibleParams, checkLatticeVectors, and checkSpaceGroup.

Implements Pscf::FieldGenerator.

Definition at line 74 of file MaskGenFilmBase.tpp.

◆ updateNeeded()

template<int D>

bool Pscf::Prdc::MaskGenFilmBase< D >::updateNeeded ( ) const

virtual

Check whether system has changed such that the field needs updating.

Implements Pscf::FieldGenerator.

Definition at line 93 of file MaskGenFilmBase.tpp.

References UTIL_CHECK.

◆ normalVecId()

template<int D>

int Pscf::Prdc::MaskGenFilmBase< D >::normalVecId ( ) const

inline

Get value of normalVecId.

Definition at line 263 of file MaskGenFilmBase.h.

◆ interfaceThickness()

template<int D>

double Pscf::Prdc::MaskGenFilmBase< D >::interfaceThickness ( ) const

inline

Get value of interfaceThickness.

Definition at line 268 of file MaskGenFilmBase.h.

◆ excludedThickness()

template<int D>

double Pscf::Prdc::MaskGenFilmBase< D >::excludedThickness ( ) const

inline

Get value of excludedThickness.

Definition at line 273 of file MaskGenFilmBase.h.

◆ fBulk()

template<int D>

double Pscf::Prdc::MaskGenFilmBase< D >::fBulk ( ) const

inline

Get value of fBulk.

Definition at line 278 of file MaskGenFilmBase.h.

◆ hasFBulk()

template<int D>

bool Pscf::Prdc::MaskGenFilmBase< D >::hasFBulk ( ) const

inline

Check whether a value of fBulk was provided.

Definition at line 283 of file MaskGenFilmBase.h.

◆ isGenerated()

template<int D>

bool Pscf::Prdc::MaskGenFilmBase< D >::isGenerated ( ) const

pure virtual

Check whether the field has been generated.

Implements Pscf::FieldGenerator.

Implemented in Pscf::Rpc::MaskGenFilm< D >, and Pscf::Rpg::MaskGenFilm< D >.

◆ stressTerm()

template<int D>

virtual double Pscf::Prdc::MaskGenFilmBase< D >::stressTerm ( int paramId ) const

pure virtual

Get contribution to the stress from this mask.

The mask defined by this class changes in a non-affine manner upon changing the lattice parameter corresponding to normalVecId. Thus, if this lattice parameter is allowed to be flexible, the "stress" used to optimize the parameter must contain additional terms arising from the mask. This method evaluates these terms and returns their value. Access to various System properties is required, so the method must be implemented by subclasses.

Parameters

paramId index of the lattice parameter being varied

Reimplemented from Pscf::FieldGenerator.

Implemented in Pscf::Rpc::MaskGenFilm< D >, and Pscf::Rpg::MaskGenFilm< D >.

◆ modifyStress()

template<int D>

virtual double Pscf::Prdc::MaskGenFilmBase< D >::modifyStress	(	int	paramId,
		double	stress ) const

pure virtual

Modify stress value in direction normal to the film.

The "stress" calculated by the Mixture object is used to minimize fHelmholtz with respect to a given lattice parameter. In a thin film it is useful to instead 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 contained within this object. This method performs this modification. The stress will not be modified for lattice parameters that are parallel to the film.

This method requires access to various attributes of the System, so it is left as a pure virtual method here and should be implemented by subclasses.

Parameters

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

Reimplemented from Pscf::FieldGenerator.

Implemented in Pscf::Rpc::MaskGenFilm< D >, and Pscf::Rpg::MaskGenFilm< D >.

◆ checkSpaceGroup()

template<int D>

void Pscf::Prdc::MaskGenFilmBase< D >::checkSpaceGroup ( ) const

protected

Check that space group is compatible with the mask.

Definition at line 110 of file MaskGenFilmBase.tpp.

References Pscf::Prdc::SymmetryGroup< Symmetry >::size(), and UTIL_THROW.

◆ modifyFlexibleParams()

template<int D>

FSArray< bool, 6 > Pscf::Prdc::MaskGenFilmBase< D >::modifyFlexibleParams	(	FSArray< bool, 6 >	current,
		UnitCell< D > const &	cell ) const

protected

Modifies a flexibleParams array to be compatible with this mask.

An iterator that is compatible with a mask should either have a strictly rigid unit cell (lattice parameters are fixed), or should allow some lattice parameters to be flexible while others are rigid. In the latter case, an FSArray<bool,6> will be used to keep track of which parameters are flexible and which are not.

This "flexibleParams" array may not be compatible with the constraints of this mask, so this method will read the current array, modify it for compatibility, and then return the corrected version. In particular, this method will ensure that the lattice parameter defining the film thickness is rigid, unless the optional input parameter fBulk is provided (since this parameter is necessary to compute the stress in the direction normal to the film). Further, all angles between basis vectors should be fixed except the angle in the plane of the film.

Subclasses should use this method in generate() to set the flexibleParams array of the iterator.

Parameters

current	flexibleParams array
cell	unit cell (read only)

◆ checkLatticeVectors()

template<int D>

void Pscf::Prdc::MaskGenFilmBase< D >::checkLatticeVectors ( ) const

protected

Check that lattice vectors are compatible with thin film constraint.

Check that user-defined lattice basis vectors (stored in the Domain member of the parent System object) are compatible with thin film confinement. The lattice basis vector with index normalVecId should be normal to the walls, while any other lattice basis vectors must be parallel to the walls.

◆ allocate()

template<int D>

virtual void Pscf::Prdc::MaskGenFilmBase< D >::allocate ( )

protectedpure virtual

Allocate container necessary to generate and store field.

Implements Pscf::FieldGenerator.

Implemented in Pscf::Rpc::MaskGenFilm< D >, and Pscf::Rpg::MaskGenFilm< D >.

◆ generate()

template<int D>

virtual void Pscf::Prdc::MaskGenFilmBase< D >::generate ( )

protectedpure virtual

Generate the field and store where the Iterator can access.

Implements Pscf::FieldGenerator.

Implemented in Pscf::Rpc::MaskGenFilm< D >, and Pscf::Rpg::MaskGenFilm< D >.

◆ setFlexibleParams()

template<int D>

virtual void Pscf::Prdc::MaskGenFilmBase< D >::setFlexibleParams ( ) const

protectedpure virtual

Sets flexible lattice parameters to be compatible with the mask.

If the iterator allows for flexible lattice parameters, this method will access the "flexibleParams" array of the iterator (a FSArray<bool,6> that indicates which parameters are flexible), modify it using modifyFlexibleParams to be compatible with this mask, and then update the flexibleParams array owned by the iterator.

Because this requires access to the iterator, it must be implemented by subclasses.

Implemented in Pscf::Rpc::MaskGenFilm< D >, and Pscf::Rpg::MaskGenFilm< D >.

◆ systemSpaceGroup()

template<int D>

virtual std::string Pscf::Prdc::MaskGenFilmBase< D >::systemSpaceGroup ( ) const

protectedpure virtual

Get the space group name for this system.

Implemented in Pscf::Rpc::MaskGenFilm< D >, and Pscf::Rpg::MaskGenFilm< D >.

◆ systemLatticeVector()

template<int D>

virtual RealVec< D > Pscf::Prdc::MaskGenFilmBase< D >::systemLatticeVector ( int id ) const

protectedpure virtual

Get one of the lattice vectors for this system.

Parameters

id	index of the desired lattice vector

Implemented in Pscf::Rpc::MaskGenFilm< D >, and Pscf::Rpg::MaskGenFilm< D >.

◆ read()

template<int D>

template<typename Type >

ScalarParam< Type > & Util::ParamComposite::read	(	std::istream &	in,
		const char *	label,
		Type &	value )

protected

Add and read a new required ScalarParam < Type > object.

This is equivalent to ScalarParam<Type>(in, label, value, true).

Parameters

in	input stream for reading
label	Label string
value	reference to new ScalarParam< Type >

Definition at line 305 of file ParamComposite.h.

Referenced by pscfpp.command.Script::__init__(), pscfpp.field.Field::__init__(), pscfpp.output.Thermo::__init__(), pscfpp.param.Array::__init__(), pscfpp.param.Composite::__init__(), and pscfpp.param.Matrix::__init__().

◆ readOptional()

template<int D>

template<typename Type >

ScalarParam< Type > & Util::ParamComposite::readOptional	(	std::istream &	in,
		const char *	label,
		Type &	value )

inlineprotected

Add and read a new optional ScalarParam < Type > object.

This is equivalent to ScalarParam<Type>(in, label, value, false).

Parameters

in	input stream for reading
label	Label string
value	reference to new ScalarParam< Type >

Definition at line 319 of file ParamComposite.h.

Member Data Documentation

◆ normalVecCurrent_

template<int D>

RealVec<D> Pscf::Prdc::MaskGenFilmBase< D >::normalVecCurrent_

protected

The lattice vector normal to the film used to generate these fields.

This vector is set to be equal to the system's lattice vector with index normalVecId_ each time the external fields are generated. The system's lattice vectors may then change, and this normalVecCurrent_ vector is used to detect whether they have changed. This is used to decide whether a new set of external fields needs to be generated.

Definition at line 233 of file MaskGenFilmBase.h.

◆ fBulk_

template<int D>

double Pscf::Prdc::MaskGenFilmBase< D >::fBulk_

protected

Reference free energy used to calculate stress normal to the film.

Definition at line 236 of file MaskGenFilmBase.h.

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

◆ MaskGenFilmBase()

◆ ~MaskGenFilmBase()

Member Function Documentation

◆ readParameters()

◆ checkCompatibility()

◆ updateNeeded()

◆ normalVecId()

◆ interfaceThickness()

◆ excludedThickness()

◆ fBulk()

◆ hasFBulk()

◆ isGenerated()

◆ stressTerm()

◆ modifyStress()

◆ checkSpaceGroup()

◆ modifyFlexibleParams()

◆ checkLatticeVectors()

◆ allocate()

◆ generate()

◆ setFlexibleParams()

◆ systemSpaceGroup()

◆ systemLatticeVector()

◆ read()

◆ readOptional()

Member Data Documentation

◆ normalVecCurrent_

◆ fBulk_