Descriptor for a FilmIterator object. More...

#include <FilmIteratorBase.h>

Inheritance diagram for Pscf::Pspc::FilmIteratorBase< D, IteratorType >:

Public Member Functions
	FilmIteratorBase (System< D > &system)
	Constructor. More...

	~FilmIteratorBase ()
	Destructor. More...

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

int	solve (bool isContinuation=false)
	Iterate to a solution. More...

IteratorType const &	iterator () const
	Return const reference to the real iterator within this FilmIterator. More...

virtual void	setFlexibleParams ()=0
	Modifies flexibleParams_ to be compatible with thin film constraint. More...

virtual void	checkLatticeVectors () const =0
	Check that lattice vectors are compatible with thin film constraint. More...

void	generateWallFields ()
	Generates mask and external field for the walls and stores in System. More...

void	updateWallFields ()
	Updates the mask and external fields for the walls if needed. More...

void	checkSpaceGroup () const
	Check that space group is compatible with the thin film constraint. More...

bool	isSymmetric () const
	Are the walls chemically identical? More...

bool	isAthermal () const
	Are the walls athermal? More...

void	setChiBottom (int s, double chi)
	Set the value of chi between species s and the bottom wall. More...

void	setChiTop (int s, double chi)
	Set the value of chi between species s and the top wall. More...

int	normalVecId () const
	Get value of normalVecId. More...

double	interfaceThickness () const
	Get value of interfaceThickness. More...

double	wallThickness () const
	Get value of wallThickness. More...

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

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

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

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

Public Member Functions inherited from Pscf::Pspc::Iterator< D >
	Iterator ()
	Default constructor. More...

	Iterator (System< D > &system)
	Constructor. More...

	~Iterator ()
	Destructor. More...

virtual int	solve (bool isContinuation)=0
	Iterate to solution. More...

bool	isFlexible () const
	Return true iff unit cell has any flexible lattice parameters. More...

FSArray< bool, 6 >	flexibleParams () const
	Get the array indicating which lattice parameters are flexible. More...

int	nFlexibleParams () const
	Get the number of flexible lattice parameters. More...

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

	ParamComposite (const ParamComposite &other)
	Copy constructor. More...

	ParamComposite (int capacity)
	Constructor. More...

virtual	~ParamComposite ()
	Virtual destructor. More...

void	resetParam ()
	Resets ParamComposite to its empty state. More...

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

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

virtual void	writeParam (std::ostream &out) const
	Write all parameters to an output stream. More...

virtual void	load (Serializable::IArchive &ar)
	Load all parameters from an input archive. More...

virtual void	loadOptional (Serializable::IArchive &ar)
	Load an optional ParamComposite. More...

virtual void	loadParameters (Serializable::IArchive &ar)
	Load state from archive, without adding Begin and End lines. More...

virtual void	save (Serializable::OArchive &ar)
	Saves all parameters to an archive. More...

void	saveOptional (Serializable::OArchive &ar)
	Saves isActive flag, and then calls save() iff isActive is true. More...

void	readParamComposite (std::istream &in, ParamComposite &child, bool next=true)
	Add and read a required child ParamComposite. More...

void	readParamCompositeOptional (std::istream &in, ParamComposite &child, bool next=true)
	Add and attempt to read an optional child ParamComposite. More...

template<typename Type >
ScalarParam< Type > &	read (std::istream &in, const char *label, Type &value)
	Add and read a new required ScalarParam < Type > object. More...

template<typename Type >
ScalarParam< Type > &	readOptional (std::istream &in, const char *label, Type &value)
	Add and read a new optional ScalarParam < Type > object. More...

template<typename Type >
CArrayParam< Type > &	readCArray (std::istream &in, const char label, Type value, int n)
	Add and read a required C array parameter. More...

template<typename Type >
CArrayParam< Type > &	readOptionalCArray (std::istream &in, const char label, Type value, int n)
	Add and read an optional C array parameter. More...

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. More...

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. More...

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. More...

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. More...

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. More...

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. More...

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. More...

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. More...

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. More...

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. More...

template<typename Type >
DSymmMatrixParam< Type > &	readDSymmMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int n)
	Add and read a required symmetrix DMatrix. More...

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. More...

Begin &	readBegin (std::istream &in, const char *label, bool isRequired=true)
	Add and read a class label and opening bracket. More...

End &	readEnd (std::istream &in)
	Add and read the closing bracket. More...

Blank &	readBlank (std::istream &in)
	Add and read a new Blank object, representing a blank line. More...

void	loadParamComposite (Serializable::IArchive &ar, ParamComposite &child, bool next=true)
	Add and load a required child ParamComposite. More...

void	loadParamCompositeOptional (Serializable::IArchive &ar, ParamComposite &child, bool next=true)
	Add and load an optional child ParamComposite if isActive. More...

template<typename Type >
ScalarParam< Type > &	loadParameter (Serializable::IArchive &ar, const char *label, Type &value, bool isRequired)
	Add and load a new ScalarParam < Type > object. More...

template<typename Type >
ScalarParam< Type > &	loadParameter (Serializable::IArchive &ar, const char *label, Type &value)
	Add and load new required ScalarParam < Type > object. More...

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. More...

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. More...

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. More...

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. More...

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. More...

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. More...

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. More...

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. More...

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. More...

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. More...

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. More...

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. More...

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. More...

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. More...

void	addParamComposite (ParamComposite &child, bool next=true)
	Add a child ParamComposite object to the format array. More...

Begin &	addBegin (const char *label)
	Add a Begin object representing a class name and bracket. More...

End &	addEnd ()
	Add a closing bracket. More...

Blank &	addBlank ()
	Create and add a new Blank object, representing a blank line. More...

std::string	className () const
	Get class name string. More...

bool	isRequired () const
	Is this ParamComposite required in the input file? More...

bool	isActive () const
	Is this parameter active? More...

Public Member Functions inherited from Util::ParamComponent
virtual	~ParamComponent ()
	Destructor. More...

virtual void	readParam (std::istream &in)=0
	Read parameter(s) from file. More...

virtual void	writeParam (std::ostream &out) const =0
	Read parameter(s) to file. More...

virtual void	load (Serializable::IArchive &ar)
	Load internal state from an archive. More...

virtual void	save (Serializable::OArchive &ar)
	Save internal state to an archive. More...

virtual void	resetParam ()
	Nontrivial implementation provided by ParamComposite subclass. More...

void	setIndent (const ParamComponent &parent, bool next=true)
	Set indent level. More...

std::string	indent () const
	Return indent string for this object (string of spaces). More...

template<class Archive >
void	serialize (Archive &ar, const unsigned int version)
	Serialize this ParamComponent as a string. More...

Public Member Functions inherited from Util::Serializable
virtual	~Serializable ()
	Destructor. More...

virtual void	save (OArchive &ar)=0
	Save to an archive. More...

virtual void	load (IArchive &ar)=0
	Load from an archive. More...

Public Member Functions inherited from Util::MpiFileIo
	MpiFileIo ()
	Constructor. More...

	MpiFileIo (const MpiFileIo &other)
	Copy constructor. More...

bool	isIoProcessor () const
	Can this processor do file I/O ? More...

void	setIoCommunicator (MPI::Intracomm &communicator)
	Set the communicator. More...

void	clearCommunicator ()
	Clear (nullify) the communicator. More...

bool	hasIoCommunicator () const
	Does this object have an associated MPI communicator? More...

MPI::Intracomm &	ioCommunicator () const
	Get the MPI communicator by reference. More...

Protected Member Functions
void	setup ()
	Initialize just before entry to iterative loop. More...

IteratorType &	iterator ()
	Return reference to the real iterator within this FilmIterator. More...

void	generateExternalFields ()
	Generate external fields for the walls. More...

template<typename Type >
ScalarParam< Type > &	read (std::istream &in, const char *label, Type &value)
	Add and read a new required ScalarParam < Type > object. More...

template<typename Type >
ScalarParam< Type > &	readOptional (std::istream &in, const char *label, Type &value)
	Add and read a new optional ScalarParam < Type > object. More...

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. More...

void	setParent (ParamComponent &param, bool next=true)
	Set this to the parent of a child component. More...

void	addComponent (ParamComponent &param, bool isLeaf=true)
	Add a new ParamComponent object to the format array. More...

Protected Member Functions inherited from Pscf::Pspc::Iterator< D >
System< D > const &	system () const
	Get parent system by const reference. More...

System< D > &	system ()
	Get parent system by non-const reference. More...

void	setFlexibleParams (FSArray< bool, 6 > const &flexParams)
	Set the array indicating which lattice parameters are flexible. More...

Protected Member Functions inherited from Util::ParamComposite
void	setClassName (const char *className)
	Set class name string. More...

void	setIsRequired (bool isRequired)
	Set or unset the isActive flag. More...

void	setIsActive (bool isActive)
	Set or unset the isActive flag. More...

void	setParent (ParamComponent &param, bool next=true)
	Set this to the parent of a child component. More...

void	addComponent (ParamComponent &param, bool isLeaf=true)
	Add a new ParamComponent object to the format array. More...

template<typename Type >
ScalarParam< Type > &	add (std::istream &in, const char *label, Type &value, bool isRequired=true)
	Add a new required ScalarParam < Type > object. More...

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. More...

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. More...

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. More...

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. More...

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. More...

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. More...

Protected Member Functions inherited from Util::ParamComponent
	ParamComponent ()
	Constructor. More...

	ParamComponent (const ParamComponent &other)
	Copy constructor. More...

Additional Inherited Members
Public Types inherited from Util::Serializable
typedef BinaryFileOArchive	OArchive
	Type of output archive used by save method. More...

typedef BinaryFileIArchive	IArchive
	Type of input archive used by load method. More...

Static Public Member Functions inherited from Util::ParamComponent
static void	initStatic ()
	Initialize static echo member to false. More...

static void	setEcho (bool echo=true)
	Enable or disable echoing for all subclasses of ParamComponent. More...

static bool	echo ()
	Get echo parameter. More...

Protected Attributes inherited from Pscf::Pspc::Iterator< D >
bool	isFlexible_
	Are any lattice parameters flexible during iteration? More...

FSArray< bool, 6 >	flexibleParams_
	Array of indices of the lattice parameters that are flexible. More...

Detailed Description

template<int D, typename IteratorType>
class Pscf::Pspc::FilmIteratorBase< D, IteratorType >

Descriptor for a FilmIterator object.

This base class template defines all traits of a FilmIterator that do not depend on D, the dimension of the system. The subclasses of FilmIteratorBase are the partial specializations of FilmIterator for 1D, 2D, and 3D.

If the user chooses a FilmIterator as their iterator, then the system will contain two parallel hard surfaces ("walls"), confining the polymers/solvents to a "thin film" region of the unit cell. This only affects the iterator, not the rest of SCFT, so we isolate the imposition of the thin film constraint to this subclass of iterator. This is essentially a wrapper for any other type of iterator (e.g., AmIterator), that adds the additional functionality required to impose the thin film constraint properly.

FilmIterator is generalized to be compatible with any iterator within it, as long as the iterator can impose 1) a mask that confines the polymers/solvents to a certain region of space, and 2) an external field. A FilmIterator object in the param file is created by appending "Film" to the end of the name of the iterator that is stored inside of FilmIterator (e.g., "AmIteratorFilm{" will create a FilmIterator with an AmIterator object inside of it).

Definition at line 51 of file FilmIteratorBase.h.

Constructor & Destructor Documentation

◆ FilmIteratorBase()

template<int D, typename IteratorType >

Pscf::Pspc::FilmIteratorBase< D, IteratorType >::FilmIteratorBase ( System< D > & system )

Constructor.

Definition at line 34 of file FilmIteratorBase.tpp.

References Util::ParamComposite::setClassName(), and Pscf::Pspc::Iterator< D >::system().

◆ ~FilmIteratorBase()

template<int D, typename IteratorType >

Pscf::Pspc::FilmIteratorBase< D, IteratorType >::~FilmIteratorBase

Destructor.

Definition at line 56 of file FilmIteratorBase.tpp.

Member Function Documentation

◆ readParameters()

template<int D, typename IteratorType >

void Pscf::Pspc::FilmIteratorBase< D, IteratorType >::readParameters ( std::istream & in )

virtual

Read and initialize.

Parameters

in	input parameter stream

Reimplemented from Util::ParamComposite.

Definition at line 63 of file FilmIteratorBase.tpp.

◆ solve()

template<int D, typename IteratorType >

int Pscf::Pspc::FilmIteratorBase< D, IteratorType >::solve ( bool isContinuation = false )

virtual

Iterate to a solution.

Parameters

isContinuation true iff continuation within a sweep

Implements Pscf::Pspc::Iterator< D >.

Definition at line 156 of file FilmIteratorBase.tpp.

◆ iterator() [1/2]

template<int D, typename IteratorType >

IteratorType const & Pscf::Pspc::FilmIteratorBase< D, IteratorType >::iterator

inline

Return const reference to the real iterator within this FilmIterator.

Definition at line 289 of file FilmIteratorBase.h.

Referenced by Pscf::Pspc::FilmIterator< 1, IteratorType >::FilmIterator(), Pscf::Pspc::FilmIterator< 2, IteratorType >::FilmIterator(), and Pscf::Pspc::FilmIterator< 3, IteratorType >::FilmIterator().

◆ setFlexibleParams()

template<int D, typename IteratorType >

virtual void Pscf::Pspc::FilmIteratorBase< D, IteratorType >::setFlexibleParams ( )

pure virtual

Modifies flexibleParams_ to be compatible with thin film constraint.

Modifies the flexibleParams_ array to be compatible with the thin film constraint. Stores resulting array in flexibleParams_ member of this object, as well as the flexibleParams_ member of the iterator within this object.

This function varies depending on D, the dimensionality of the system. Therefore, it is implemented in the partial class specializations in FilmIterator, rather than in this base class.

Implemented in Pscf::Pspc::FilmIterator< 1, IteratorType >, Pscf::Pspc::FilmIterator< 2, IteratorType >, and Pscf::Pspc::FilmIterator< 3, IteratorType >.

◆ checkLatticeVectors()

template<int D, typename IteratorType >

virtual void Pscf::Pspc::FilmIteratorBase< D, IteratorType >::checkLatticeVectors ( ) const

pure virtual

Check that lattice vectors are compatible with thin film constraint.

Check that user-defined lattice basis vectors (stored in the Domain<D> object associated with this FilmIterator class) are compatible with the thin film constraint. All lattice basis vectors must be either parallel or perpendicular to the walls.

This function varies depending on D, the dimensionality of the system. Therefore, it is implemented in the partial class specializations in FilmIterator, rather than in this base class.

Implemented in Pscf::Pspc::FilmIterator< 1, IteratorType >, Pscf::Pspc::FilmIterator< 2, IteratorType >, and Pscf::Pspc::FilmIterator< 3, IteratorType >.

◆ generateWallFields()

template<int D, typename IteratorType >

void Pscf::Pspc::FilmIteratorBase< D, IteratorType >::generateWallFields

Generates mask and external field for the walls and stores in System.

Generates the field representation of the walls, based on the values of wallThickness and interfaceThickness that were input by the user. Then, stores this wall field in system().mask() to be used as a mask during iteration, and also passes the corresponding external potential fields into system().h() if isAthermal() = false.

Definition at line 173 of file FilmIteratorBase.tpp.

References Pscf::Pspc::RField< D >::allocate(), and UTIL_CHECK.

◆ updateWallFields()

template<int D, typename IteratorType >

void Pscf::Pspc::FilmIteratorBase< D, IteratorType >::updateWallFields

Updates the mask and external fields for the walls if needed.

Checks whether the lattice parameters have been updated since the last call of generateWallFields(), and if the parameters have changed then calls generateWallFields() again to update them.

Also updates the external fields if the wall/polymer chi parameters have been updated since external fields were last generated.

Definition at line 250 of file FilmIteratorBase.tpp.

References Util::FSArray< Data, Capacity >::size(), and UTIL_CHECK.

◆ checkSpaceGroup()

template<int D, typename IteratorType >

void Pscf::Pspc::FilmIteratorBase< D, IteratorType >::checkSpaceGroup

Check that space group is compatible with the thin film constraint.

Definition at line 376 of file FilmIteratorBase.tpp.

References Util::Log::file(), Pscf::SymmetryGroup< Symmetry >::makeCompleteGroup(), Pscf::makeGroupFileName(), Pscf::SymmetryGroup< Symmetry >::size(), UTIL_CHECK, and UTIL_THROW.

◆ isSymmetric()

template<int D, typename IteratorType >

bool Pscf::Pspc::FilmIteratorBase< D, IteratorType >::isSymmetric

Are the walls chemically identical?

This is the case when chiBottom is equal to chiTop.

Definition at line 444 of file FilmIteratorBase.tpp.

References UTIL_CHECK.

◆ isAthermal()

template<int D, typename IteratorType >

bool Pscf::Pspc::FilmIteratorBase< D, IteratorType >::isAthermal

Are the walls athermal?

This is only true if all values in chiBottom and chiTop are zero.

Definition at line 465 of file FilmIteratorBase.tpp.

References UTIL_CHECK.

◆ setChiBottom()

template<int D, typename IteratorType >

void Pscf::Pspc::FilmIteratorBase< D, IteratorType >::setChiBottom	(	int	s,
		double	chi
	)

inline

Set the value of chi between species s and the bottom wall.

Parameters

s	species index, 0 <= id < nVertex
chi	value of chi(s,w)

Definition at line 295 of file FilmIteratorBase.h.

◆ setChiTop()

template<int D, typename IteratorType >

void Pscf::Pspc::FilmIteratorBase< D, IteratorType >::setChiTop	(	int	s,
		double	chi
	)

inline

Set the value of chi between species s and the top wall.

Parameters

s	species index, 0 <= id < nVertex
chi	value of chi(s,w)

Definition at line 301 of file FilmIteratorBase.h.

◆ normalVecId()

template<int D, typename IteratorType >

int Pscf::Pspc::FilmIteratorBase< D, IteratorType >::normalVecId

inline

Get value of normalVecId.

Definition at line 306 of file FilmIteratorBase.h.

◆ interfaceThickness()

template<int D, typename IteratorType >

double Pscf::Pspc::FilmIteratorBase< D, IteratorType >::interfaceThickness

inline

Get value of interfaceThickness.

Definition at line 311 of file FilmIteratorBase.h.

◆ wallThickness()

template<int D, typename IteratorType >

double Pscf::Pspc::FilmIteratorBase< D, IteratorType >::wallThickness

inline

Get value of wallThickness.

Definition at line 317 of file FilmIteratorBase.h.

◆ chiTop() [1/2]

template<int D, typename IteratorType >

DArray< double > const & Pscf::Pspc::FilmIteratorBase< D, IteratorType >::chiTop

inline

Get const chiBottom matrix by reference.

Definition at line 330 of file FilmIteratorBase.h.

◆ chiBottom() [1/2]

template<int D, typename IteratorType >

DArray< double > const & Pscf::Pspc::FilmIteratorBase< D, IteratorType >::chiBottom

inline

Get const chiTop array by reference.

Definition at line 323 of file FilmIteratorBase.h.

◆ chiBottom() [2/2]

template<int D, typename IteratorType >

double Pscf::Pspc::FilmIteratorBase< D, IteratorType >::chiBottom ( int s ) const

inline

Get the chi parameter between the bottom wall and species s.

Parameters

s	species index, 0 <= id < nVertex

Definition at line 336 of file FilmIteratorBase.h.

◆ chiTop() [2/2]

template<int D, typename IteratorType >

double Pscf::Pspc::FilmIteratorBase< D, IteratorType >::chiTop ( int s ) const

inline

Get the chi parameter between the top wall and species s.

Parameters

s	species index, 0 <= id < nVertex

Definition at line 342 of file FilmIteratorBase.h.

◆ setup()

template<int D, typename IteratorType >

void Pscf::Pspc::FilmIteratorBase< D, IteratorType >::setup

protected

Initialize just before entry to iterative loop.

Allocate required memory, perform necessary checks to ensure user input is compatible with a film constraint, and create the mask / external fields that will be used to represent the walls during iteration.

Definition at line 116 of file FilmIteratorBase.tpp.

References UTIL_CHECK.

◆ iterator() [2/2]

template<int D, typename IteratorType >

IteratorType & Pscf::Pspc::FilmIteratorBase< D, IteratorType >::iterator

inlineprotected

Return reference to the real iterator within this FilmIterator.

Definition at line 283 of file FilmIteratorBase.h.

◆ generateExternalFields()

template<int D, typename IteratorType >

void Pscf::Pspc::FilmIteratorBase< D, IteratorType >::generateExternalFields

protected

Generate external fields for the walls.

Generate external fields only, and pass them into System for use during calculation. This is called by generateWallFields().

Definition at line 289 of file FilmIteratorBase.tpp.

References Util::DArray< Data >::allocate(), and UTIL_CHECK.

◆ read()

template<int D, typename IteratorType >

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

◆ readOptional()

template<int D, typename IteratorType >

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.

◆ readDArray()

template<int D, typename IteratorType >

template<typename Type >

DArrayParam< Type > & Util::ParamComposite::readDArray	(	std::istream &	in,
		const char *	label,
		DArray< Type > &	array,
		int	n
	)

inlineprotected

Add and read a required DArray < Type > parameter.

Parameters

in	input stream for reading
label	Label string for new array
array	DArray object
n	number of elements

Returns: reference to the new DArrayParam<Type> object

Definition at line 359 of file ParamComposite.h.

◆ setParent()

template<int D, typename IteratorType >

void Util::ParamComposite::setParent	(	ParamComponent &	param,
		bool	next = `true`
	)

protected

Set this to the parent of a child component.

This function sets the indent and (ifdef UTIL_MPI) the ioCommunicator of the child component.

Parameters

param	child ParamComponent
next	if true, set indent level one higher than for parent.

Definition at line 929 of file ParamComposite.cpp.

◆ addComponent()

template<int D, typename IteratorType >

void Util::ParamComposite::addComponent	(	ParamComponent &	param,
		bool	isLeaf = `true`
	)

protected

Add a new ParamComponent object to the format array.

Parameters

param	Parameter object
isLeaf	Is this a leaf or a ParamComposite node?

Definition at line 937 of file ParamComposite.cpp.

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

Public Member Functions

Protected Member Functions

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ FilmIteratorBase()

◆ ~FilmIteratorBase()

Member Function Documentation

◆ readParameters()

◆ solve()

◆ iterator() [1/2]

◆ setFlexibleParams()

◆ checkLatticeVectors()

◆ generateWallFields()

◆ updateWallFields()

◆ checkSpaceGroup()

◆ isSymmetric()

◆ isAthermal()

◆ setChiBottom()

◆ setChiTop()

◆ normalVecId()

◆ interfaceThickness()

◆ wallThickness()

◆ chiTop() [1/2]

◆ chiBottom() [1/2]

◆ chiBottom() [2/2]

◆ chiTop() [2/2]

◆ setup()

◆ iterator() [2/2]

◆ generateExternalFields()

◆ read()

◆ readOptional()

◆ readDArray()

◆ setParent()

◆ addComponent()