External field generator for a thin film geometry. More...

#include <ExtGenFilm.h>

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

Public Member Functions
	ExtGenFilm ()
	Default constructor.

	ExtGenFilm (System< D > &sys)
	Constructor.

	~ExtGenFilm ()
	Destructor.

bool	isGenerated () const
	Check whether the fields have been generated.

double	stressTerm (int paramId) const
	Get contribution to the stress from the external fields.

Public Member Functions inherited from Pscf::Prdc::ExtGenFilmBase< D >
	ExtGenFilmBase ()
	Constructor.

	~ExtGenFilmBase ()
	Destructor.

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

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

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

bool	hasSymmetricWalls () const
	Are the walls chemically identical?

bool	isAthermal () const
	Are the walls athermal?

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

DArray< double > const &	chiBottom () const
	Get const chiBottom matrix by reference.

DArray< double > const &	chiTop () const
	Get const chiTop array by reference.

double	chiBottom (int s) const
	Get the chi parameter between the bottom wall and species s.

double	chiTop (int s) const
	Get the chi parameter between the top wall and species s.

int	normalVecId () const
	Get value of normalVecId.

double	interfaceThickness () const
	Get value of interfaceThickness.

double	excludedThickness () const
	Get value of excludedThickness.

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 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?

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

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

Public Member Functions inherited from Util::ParamComposite
	ParamComposite ()
	Constructor.

	ParamComposite (const ParamComposite &other)
	Copy constructor.

	ParamComposite (int capacity)
	Constructor.

virtual	~ParamComposite ()
	Virtual destructor.

void	resetParam ()
	Resets ParamComposite to its empty state.

virtual void	readParam (std::istream &in)
	Read the parameter file block.

virtual void	readParamOptional (std::istream &in)
	Read optional parameter file block.

virtual void	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
void	allocate ()
	Allocate container necessary to generate and store fields.

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

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.

int	systemNMonomer () const
	Get the number of monomer species for this system.

void	maskNormalVecId ()
	Use the mask to determine and store the value of normalVecId.

void	maskInterfaceThickness ()
	Use the mask to determine and store the value of interfaceThickness.

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

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

DArray< double >	chiBottomCurrent_
	The chiBottom array used to generate the current external fields.

DArray< double >	chiTopCurrent_
	The chiTop array used to generate the current external fields.

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

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

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::ExtGenFilm< D >

External field generator for a thin film geometry.

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

If the user chooses an ExtGenFilm object to generate external fields, the external fields will have the same shape as the mask, with a magnitude defined by a Flory–Huggins-like chi parameter. This class is specific to thin-film systems because it also allows for a different chi parameter to be defined on the top boundary than on the bottom, through user input arrays chi_bottom and chi_top. See Thin-Film Confinement for more information.

Definition at line 38 of file rpg/scft/iterator/ExtGenFilm.h.

Constructor & Destructor Documentation

◆ ExtGenFilm() [1/2]

template<int D>

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

Default constructor.

Definition at line 166 of file rpg/scft/iterator/ExtGenFilm.tpp.

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

◆ ExtGenFilm() [2/2]

template<int D>

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

Constructor.

Parameters

sys	System parent object

Definition at line 175 of file rpg/scft/iterator/ExtGenFilm.tpp.

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

◆ ~ExtGenFilm()

template<int D>

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

Destructor.

Definition at line 184 of file rpg/scft/iterator/ExtGenFilm.tpp.

Member Function Documentation

◆ isGenerated()

template<int D>

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

inlinevirtual

Check whether the fields have been generated.

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

Definition at line 153 of file rpg/scft/iterator/ExtGenFilm.h.

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

◆ stressTerm()

template<int D>

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

virtual

Get contribution to the stress from the external fields.

The external fields defined by this class change 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 an additional term arising from the external fields. This method evaluates this term and returns its value.

Parameters

paramId index of the lattice parameter being varied

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

Definition at line 191 of file rpg/scft/iterator/ExtGenFilm.tpp.

References Util::DArray< T >::allocate(), Pscf::ThreadMesh::blockDims(), Util::Array< Data >::capacity(), Pscf::DeviceArray< Data >::cArray(), Util::Array< Data >::cArray(), Pscf::Prdc::convertFullParamIdToReduced(), Pscf::ThreadMesh::gridDims(), Pscf::Prdc::Cuda::Reduce::innerProduct(), Pscf::ThreadMesh::meshDims(), Pscf::ThreadMesh::setConfig(), and UTIL_CHECK.