Mask generator for a thin film geometry. More...

#include <MaskGenFilm.h>

Inheritance diagram for Pscf::Rpg::MaskGenFilm< D >:

Public Member Functions
	MaskGenFilm ()
	Default constructor.

	MaskGenFilm (System< D > &sys)
	Constructor.

	~MaskGenFilm ()
	Destructor.

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

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

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

Public Member Functions inherited from Pscf::Prdc::MaskGenFilmBase< D >
	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.

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	allocate ()
	Allocate container necessary to generate and store field.

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

void	setFlexibleParams () const
	Modifies iterator().flexibleParams_ to be compatible with the mask.

System< D > &	system ()
	Get the System associated with this object by reference.

System< D > const &	system () const
	Get the System associated with this object by const reference.

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

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

void	setClassName (const char *className)
	Set class name string.

Protected Member Functions inherited from Pscf::Prdc::MaskGenFilmBase< D >
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.

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.

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.

Protected Attributes inherited from Pscf::Prdc::MaskGenFilmBase< D >
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?

Detailed Description

template<int D>
class Pscf::Rpg::MaskGenFilm< D >

Mask generator for a thin film geometry.

The parent MaskGenFilmBase class template defines all traits of a MaskGenFilm that do not require access to the System. This subclass defines all methods that need System access.

If the user chooses a MaskGenFilm as their mask generator, then the system will contain two parallel hard surfaces ("walls"), confining the polymers/solvents to a "thin film" region of the unit cell.

Definition at line 34 of file rpg/scft/iterator/MaskGenFilm.h.

Constructor & Destructor Documentation

◆ MaskGenFilm() [1/2]

template<int D>

Pscf::Rpg::MaskGenFilm< D >::MaskGenFilm ( )

Default constructor.

Definition at line 149 of file rpg/scft/iterator/MaskGenFilm.tpp.

References Pscf::Rpg::MaskGenFilm< D >::setClassName().

◆ MaskGenFilm() [2/2]

template<int D>

Pscf::Rpg::MaskGenFilm< D >::MaskGenFilm ( System< D > & sys )

Constructor.

Parameters

sys	System parent object

Definition at line 158 of file rpg/scft/iterator/MaskGenFilm.tpp.

References Pscf::Rpg::MaskGenFilm< D >::setClassName().

◆ ~MaskGenFilm()

template<int D>

Pscf::Rpg::MaskGenFilm< D >::~MaskGenFilm ( )

Destructor.

Definition at line 167 of file rpg/scft/iterator/MaskGenFilm.tpp.

Member Function Documentation

◆ isGenerated()

template<int D>

bool Pscf::Rpg::MaskGenFilm< D >::isGenerated ( ) const

inlinevirtual

Check whether the field has been generated.

Implements Pscf::Prdc::MaskGenFilmBase< D >.

Definition at line 152 of file rpg/scft/iterator/MaskGenFilm.h.

References Pscf::Rpg::System< D >::mask().

◆ stressTerm()

template<int D>

double Pscf::Rpg::MaskGenFilm< D >::stressTerm ( int paramId ) const

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.

Parameters

paramId index of the lattice parameter being varied

Implements Pscf::Prdc::MaskGenFilmBase< D >.

Definition at line 174 of file rpg/scft/iterator/MaskGenFilm.tpp.

References Pscf::Prdc::Cuda::VecOp::addEqVc(), Pscf::Prdc::Cpu::RField< D >::allocate(), Pscf::ThreadMesh::blockDims(), Util::Array< Data >::capacity(), Util::Array< Data >::cArray(), Pscf::Prdc::convertFullParamIdToReduced(), Pscf::Prdc::Cuda::VecOp::eqV(), Pscf::ThreadMesh::gridDims(), Pscf::Prdc::Cuda::Reduce::innerProduct(), Pscf::ThreadMesh::meshDims(), Pscf::ThreadMesh::setConfig(), Pscf::Prdc::Cuda::VecOp::subVV(), and UTIL_CHECK.

◆ modifyStress()

template<int D>

double Pscf::Rpg::MaskGenFilm< D >::modifyStress	(	int	paramId,
		double	stress ) const

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.

Parameters