A field to which the total density is constrained. More...

#include <Mask.h>

Inheritance diagram for Pscf::Pspc::Mask< D >:

Public Member Functions
	Mask ()
	Constructor. More...

	~Mask ()
	Destructor. More...

void	setFieldIo (FieldIo< D > const &fieldIo)
	Create association with FieldIo (store pointer). More...

void	allocate (int nBasis, IntVec< D > const &dimensions)
	Allocate memory for the field. More...

void	setBasis (DArray< double > const &field)
	Set field component values, in symmetrized Fourier format. More...

void	setRGrid (RField< D > const &field, bool isSymmetric=false)
	Set field values in real-space (r-grid) format. More...

void	readBasis (std::istream &in, UnitCell< D > &unitCell)
	Read field from input stream in symmetrized Fourier format. More...

void	readBasis (std::string filename, UnitCell< D > &unitCell)
	Read field from file in symmetrized Fourier format. More...

void	readRGrid (std::istream &in, UnitCell< D > &unitCell, bool isSymmetric=false)
	Reads field from an input stream in real-space (r-grid) format. More...

void	readRGrid (std::string filename, UnitCell< D > &unitCell, bool isSymmetric=false)
	Reads field from a file in real-space (r-grid) format. More...

DArray< double > const &	basis () const
	Get the field in basis format. More...

RField< D > const &	rgrid () const
	Get array of all field in r-space grid format. More...

double	phiTot () const
	Volume fraction of the unit cell occupied by the polymers/solvents. More...

bool	isAllocated () const
	Has memory been allocated? More...

bool	hasData () const
	Has field data been set in either format? More...

bool	isSymmetric () const
	Are field symmetric under all elements of the space group? 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	readParameters (std::istream &in)
	Read the body of parameter block, without begin and end lines. 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...

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 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...

Detailed Description

template<int D>
class Pscf::Pspc::Mask< D >

A field to which the total density is constrained.

A Mask<D> contains representations of a single field in two formats:

A DArray<double> that contains components of the field in a symmetry-adapted Fourier expansion (i.e., in basis format). This is accessed by the basis() and basis(int) member functions.
An RField<D> object contains values of the field on the nodes of a regular mesh. This is accessed by the rgrid() and rgrid(int) member functions.

A Mask is designed to automatically update one of these representations when the other is modified, when appropriate. A pointer to an associated FieldIo<D> is used for these conversions. The setBasis function allows the user to input new components in basis format and internally recomputes the values in r-grid format. The setRgrid function allows the user to reset the field in r-grid format, but recomputes the components in basis format if and only if the user declares that the field are known to be invariant under all symmetries of the space group. A boolean flag named isSymmetric is used to keep track of whether the current field is symmetric, and thus whether the basis format exists.

Definition at line 55 of file Mask.h.

Constructor & Destructor Documentation

◆ Mask()

template<int D>

Pscf::Pspc::Mask< D >::Mask

Constructor.

Definition at line 25 of file Mask.tpp.

◆ ~Mask()

template<int D>

Pscf::Pspc::Mask< D >::~Mask

Destructor.

Definition at line 41 of file Mask.tpp.

Member Function Documentation

◆ setFieldIo()

template<int D>

void Pscf::Pspc::Mask< D >::setFieldIo ( FieldIo< D > const & fieldIo )

Create association with FieldIo (store pointer).

Definition at line 48 of file Mask.tpp.

◆ allocate()

template<int D>

void Pscf::Pspc::Mask< D >::allocate	(	int	nBasis,
		IntVec< D > const &	dimensions
	)

Allocate memory for the field.

A Mask<D> may only be allocated once. An Exception will be thrown if this function is called more than once.

Parameters

nBasis	number of basis functions
dimensions	dimensions of spatial mesh

Definition at line 55 of file Mask.tpp.

References UTIL_CHECK.

◆ setBasis()

template<int D>

void Pscf::Pspc::Mask< D >::setBasis ( DArray< double > const & field )

Set field component values, in symmetrized Fourier format.

This function also computes and stores the corresponding r-grid representation. On return, hasData and isSymmetric are both true.

Parameters

field components of field in basis format

Definition at line 78 of file Mask.tpp.

References Util::Array< Data >::capacity(), and UTIL_CHECK.

◆ setRGrid()

template<int D>

void Pscf::Pspc::Mask< D >::setRGrid	(	RField< D > const &	field,
		bool	isSymmetric = `false`
	)

Set field values in real-space (r-grid) format.

If the isSymmetric parameter is true, this function assumes that the field are known to be symmetric and so computes and stores the corresponding basis components. If isSymmetric is false, it only sets the values in the r-grid format.

On return, hasData is true and the persistent isSymmetric flag defined by the class is set to the value of the isSymmetric input parameter.

Parameters

field	new field in r-grid format
isSymmetric	is this field symmetric under the space group?

Definition at line 93 of file Mask.tpp.

◆ readBasis() [1/2]

template<int D>

void Pscf::Pspc::Mask< D >::readBasis	(	std::istream &	in,
		UnitCell< D > &	unitCell
	)

Read field from input stream in symmetrized Fourier format.

This function also computes and stores the corresponding r-grid representation. On return, hasData and isSymmetric are both true.

This object must already be allocated and associated with a FieldIo object to run this function.

Parameters

in	input stream from which to read field
unitCell	associated crystallographic unit cell

Definition at line 114 of file Mask.tpp.

◆ readBasis() [2/2]

template<int D>

void Pscf::Pspc::Mask< D >::readBasis	(	std::string	filename,
		UnitCell< D > &	unitCell
	)

Read field from file in symmetrized Fourier format.

This function also computes and stores the corresponding r-grid representation. On return, hasData and isSymmetric are both true.

This object must already be allocated and associated with a FieldIo object to run this function.

Parameters

filename	file from which to read field
unitCell	associated crystallographic unit cell

Definition at line 133 of file Mask.tpp.

◆ readRGrid() [1/2]

template<int D>

void Pscf::Pspc::Mask< D >::readRGrid	(	std::istream &	in,
		UnitCell< D > &	unitCell,
		bool	isSymmetric = `false`
	)

Reads field from an input stream in real-space (r-grid) format.

If the isSymmetric parameter is true, this function assumes that the field is known to be symmetric and so computes and stores the corresponding basis format. If isSymmetric is false, it only sets the values in the r-grid format.

On return, hasData is true and the persistent isSymmetric flag defined by the class is set to the value of the isSymmetric input parameter.

This object must already be allocated and associated with a FieldIo object to run this function.

Parameters

in	input stream from which to read field
unitCell	associated crystallographic unit cell
isSymmetric	is this field symmetric under the space group?

Definition at line 157 of file Mask.tpp.

◆ readRGrid() [2/2]

template<int D>

void Pscf::Pspc::Mask< D >::readRGrid	(	std::string	filename,
		UnitCell< D > &	unitCell,
		bool	isSymmetric = `false`
	)

Reads field from a file in real-space (r-grid) format.

If the isSymmetric parameter is true, this function assumes that the field is known to be symmetric and so computes and stores the corresponding basis format. If isSymmetric is false, it only sets the values in the r-grid format.

On return, hasData is true and the persistent isSymmetric flag defined by the class is set to the value of the isSymmetric input parameter.

This object must already be allocated and associated with a FieldIo object to run this function.

Parameters

filename	file from which to read field
unitCell	associated crystallographic unit cell
isSymmetric	is this field symmetric under the space group?

Definition at line 183 of file Mask.tpp.

◆ basis()

template<int D>

DArray< double > const & Pscf::Pspc::Mask< D >::basis

inline

Get the field in basis format.

The array capacity is equal to the number of monomer types.

Definition at line 302 of file Mask.h.

References UTIL_ASSERT.

◆ rgrid()

template<int D>

RField< D > const & Pscf::Pspc::Mask< D >::rgrid

inline

Get array of all field in r-space grid format.

The array capacity is equal to the number of monomer types.

Definition at line 312 of file Mask.h.

References UTIL_ASSERT.

◆ phiTot()

template<int D>

double Pscf::Pspc::Mask< D >::phiTot

Volume fraction of the unit cell occupied by the polymers/solvents.

This value is equivalent to the spatial average of the mask, which is the q=0 coefficient of the discrete Fourier transform.

If hasData_ = true and isSymmetric_ = false (data only exists in rgrid format), then this object must be associated with a FieldIo object in order to call phiTot(). In other cases, the FieldIo association is not necessary.

Definition at line 201 of file Mask.tpp.

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

◆ isAllocated()

template<int D>

bool Pscf::Pspc::Mask< D >::isAllocated

inline

Has memory been allocated?

Definition at line 320 of file Mask.h.

◆ hasData()

template<int D>

bool Pscf::Pspc::Mask< D >::hasData

inline

Has field data been set in either format?

This flag is set true in setBasis and setRGrid.

Definition at line 325 of file Mask.h.

◆ isSymmetric()

template<int D>

bool Pscf::Pspc::Mask< D >::isSymmetric

inline

Are field symmetric under all elements of the space group?

A valid basis format exists if and only if isSymmetric is true. This flat is set true if the field were input in basis format by the function setBasis, or if they were set in grid format by the function setRGrid but isSymmetric was set true.

Definition at line 330 of file Mask.h.

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

Public Member Functions

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ Mask()

◆ ~Mask()

Member Function Documentation

◆ setFieldIo()

◆ allocate()

◆ setBasis()

◆ setRGrid()

◆ readBasis() [1/2]

◆ readBasis() [2/2]

◆ readRGrid() [1/2]

◆ readRGrid() [2/2]

◆ basis()

◆ rgrid()

◆ phiTot()

◆ isAllocated()

◆ hasData()

◆ isSymmetric()