A list of fields stored in both basis and r-grid format. More...

#include <WFieldContainer.h>

Inheritance diagram for Pscf::Pspg::WFieldContainer< D >:

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

	~WFieldContainer ()
	Destructor. More...

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

void	setNMonomer (int nMonomer)
	Set stored value of nMonomer. More...

void	allocateRGrid (IntVec< D > const &dimensions)
	Allocate or re-allocate memory for fields in rgrid format. More...

void	deallocateRGrid ()
	De-allocate fields in rgrid format. More...

void	allocateBasis (int nBasis)
	Allocate or re-allocate memory for fields in basis format. More...

void	deallocateBasis ()
	De-allocate fields in basis format. More...

void	allocate (int nMonomer, int nBasis, IntVec< D > const &dimensions)
	Allocate memory for all fields. More...

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

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

void	setRGrid (DField< cudaReal > &fields)
	Set new w fields, in unfolded real-space (r-grid) format. More...

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

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

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

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

void	symmetrize ()
	Symmetrize r-grid fields, compute corresponding basis components. More...

DArray< DArray< double > > const &	basis () const
	Get array of all fields in basis format. More...

DArray< double > const &	basis (int monomerId) const
	Get the field for one monomer type in basis format. More...

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

RDField< D > const &	rgrid (int monomerId) const
	Get the field for one monomer type in r-space grid format. More...

bool	isAllocatedRGrid () const
	Has memory been allocated for fields in r-grid format? More...

bool	isAllocatedBasis () const
	Has memory been allocated for fields in basis format? More...

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

bool	isSymmetric () const
	Are fields 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::Pspg::WFieldContainer< D >

A list of fields stored in both basis and r-grid format.

A WFieldContainer<D> contains representations of a list of nMonomer fields that are associated with different monomer types in two different related formats:

A DArray of DArray<double> containers holds components of each field in a symmetry-adapted Fourier expansion (i.e., in basis format). This is accessed by the basis() and basis(int) member functions.
A DArray of RDField<D> containers holds valus of each field on the nodes of a regular grid. This is accessed by the rgrid() and rgrid(int) member functions.

A WFieldContainer 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 fields in r-grid format, but recomputes the components in basis format if and only if the user declares that the fields 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 58 of file pspg/field/WFieldContainer.h.

Constructor & Destructor Documentation

◆ WFieldContainer()

template<int D>

Pscf::Pspg::WFieldContainer< D >::WFieldContainer

Constructor.

Definition at line 24 of file pspg/field/WFieldContainer.tpp.

◆ ~WFieldContainer()

template<int D>

Pscf::Pspg::WFieldContainer< D >::~WFieldContainer

Destructor.

Definition at line 42 of file pspg/field/WFieldContainer.tpp.

Member Function Documentation

◆ setFieldIo()

template<int D>

void Pscf::Pspg::WFieldContainer< D >::setFieldIo ( FieldIo< D > const & fieldIo )

Create association with FieldIo (store pointer).

Definition at line 49 of file pspg/field/WFieldContainer.tpp.

◆ setNMonomer()

template<int D>

void Pscf::Pspg::WFieldContainer< D >::setNMonomer ( int nMonomer )

Set stored value of nMonomer.

May only be called once.

Parameters

nMonomer number of monomer types.

Definition at line 56 of file pspg/field/WFieldContainer.tpp.

References UTIL_CHECK.

◆ allocateRGrid()

template<int D>

void Pscf::Pspg::WFieldContainer< D >::allocateRGrid ( IntVec< D > const & dimensions )

Allocate or re-allocate memory for fields in rgrid format.

Parameters

dimensions dimensions of spatial mesh

Definition at line 68 of file pspg/field/WFieldContainer.tpp.

References UTIL_CHECK.

◆ deallocateRGrid()

template<int D>

void Pscf::Pspg::WFieldContainer< D >::deallocateRGrid

De-allocate fields in rgrid format.

Definition at line 98 of file pspg/field/WFieldContainer.tpp.

References UTIL_CHECK.

◆ allocateBasis()

template<int D>

void Pscf::Pspg::WFieldContainer< D >::allocateBasis ( int nBasis )

Allocate or re-allocate memory for fields in basis format.

Parameters

nBasis number of basis functions

Definition at line 115 of file pspg/field/WFieldContainer.tpp.

References UTIL_CHECK.

◆ deallocateBasis()

template<int D>

void Pscf::Pspg::WFieldContainer< D >::deallocateBasis

De-allocate fields in basis format.

Definition at line 139 of file pspg/field/WFieldContainer.tpp.

References UTIL_CHECK.

◆ allocate()

template<int D>

void Pscf::Pspg::WFieldContainer< D >::allocate	(	int	nMonomer,
		int	nBasis,
		IntVec< D > const &	dimensions
	)

Allocate memory for all fields.

This function may only be called once.

Parameters

nMonomer	number of monomer types
nBasis	number of basis functions
dimensions	dimensions of spatial mesh

Definition at line 155 of file pspg/field/WFieldContainer.tpp.

◆ setBasis()

template<int D>

void Pscf::Pspg::WFieldContainer< D >::setBasis ( DArray< DArray< double > > const & fields )

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

fields array of new fields in basis format

Definition at line 168 of file pspg/field/WFieldContainer.tpp.

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

◆ setRGrid() [1/2]

template<int D>

void Pscf::Pspg::WFieldContainer< D >::setRGrid	(	DArray< RDField< D > > const &	fields,
		bool	isSymmetric = `false`
	)

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

If the isSymmetric parameter is true, this function assumes that the fields 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

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

Definition at line 195 of file pspg/field/WFieldContainer.tpp.

References UTIL_CHECK.

◆ setRGrid() [2/2]

template<int D>

void Pscf::Pspg::WFieldContainer< D >::setRGrid ( DField< cudaReal > & fields )

Set new w fields, in unfolded real-space (r-grid) format.

The array fields is an unfolded array that contains fields for all monomer types, with the field for monomer 0 first, etc.

Parameters

fields unfolded array of new w (chemical potential) fields

Definition at line 219 of file pspg/field/WFieldContainer.tpp.

References Pscf::Pspg::DField< Data >::cDField(), Pscf::Pspg::ThreadGrid::setThreadsLogical(), and UTIL_CHECK.

◆ readBasis() [1/2]

template<int D>

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

Read field component values 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 fields
unitCell	associated crystallographic unit cell

Definition at line 246 of file pspg/field/WFieldContainer.tpp.

References UTIL_CHECK.

◆ readBasis() [2/2]

template<int D>

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

Read field component values 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 fields
unitCell	associated crystallographic unit cell

Definition at line 268 of file pspg/field/WFieldContainer.tpp.

References UTIL_CHECK.

◆ readRGrid() [1/2]

template<int D>

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

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

If the isSymmetric parameter is true, this function assumes that the fields 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.

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

Parameters

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

Definition at line 294 of file pspg/field/WFieldContainer.tpp.

References UTIL_CHECK.

◆ readRGrid() [2/2]

template<int D>

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

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

If the isSymmetric parameter is true, this function assumes that the fields 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.

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

Parameters

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

Definition at line 322 of file pspg/field/WFieldContainer.tpp.

References UTIL_CHECK.

◆ symmetrize()

template<int D>

void Pscf::Pspg::WFieldContainer< D >::symmetrize

Symmetrize r-grid fields, compute corresponding basis components.

This function may be used after setting or reading w fields in r-grid format that are known to be symmetric under the space group to remove small deviations from symmetry and generate basis components.

The function symmetrizes the fields by converting from r-grid to basis format and then back again, while also storing the resulting basis components and setting isSymmetric() true.

This function assumes that the current wFieldsRGrid fields are known by the user to be symmetric, and does NOT check this. Applying this function to fields that are not symmetric will silently corrupt the fields.

On entry, hasData() must be true and isSymmetric() must be false. On exit, isSymmetric() is true.

Definition at line 341 of file pspg/field/WFieldContainer.tpp.

References UTIL_CHECK.

◆ basis() [1/2]

template<int D>

DArray< DArray< double > > const & Pscf::Pspg::WFieldContainer< D >::basis

inline

Get array of all fields in basis format.

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

Definition at line 392 of file pspg/field/WFieldContainer.h.

◆ basis() [2/2]

template<int D>

DArray< double > const & Pscf::Pspg::WFieldContainer< D >::basis ( int monomerId ) const

inline

Get the field for one monomer type in basis format.

An Exception is thrown if isSymmetric is false.

Parameters

monomerId integer monomer type index (0,...,nMonomer-1)

Definition at line 398 of file pspg/field/WFieldContainer.h.

◆ rgrid() [1/2]

template<int D>

DArray< RDField< D > > const & Pscf::Pspg::WFieldContainer< D >::rgrid

inline

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

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

Definition at line 405 of file pspg/field/WFieldContainer.h.

◆ rgrid() [2/2]

template<int D>

RDField< D > const & Pscf::Pspg::WFieldContainer< D >::rgrid ( int monomerId ) const

inline

Get the field for one monomer type in r-space grid format.

Parameters

monomerId integer monomer type index (0,..,nMonomer-1)

Definition at line 411 of file pspg/field/WFieldContainer.h.

◆ isAllocatedRGrid()

template<int D>

bool Pscf::Pspg::WFieldContainer< D >::isAllocatedRGrid

inline

Has memory been allocated for fields in r-grid format?

Definition at line 416 of file pspg/field/WFieldContainer.h.

◆ isAllocatedBasis()

template<int D>

bool Pscf::Pspg::WFieldContainer< D >::isAllocatedBasis

inline

Has memory been allocated for fields in basis format?

Definition at line 421 of file pspg/field/WFieldContainer.h.

◆ hasData()

template<int D>

bool Pscf::Pspg::WFieldContainer< D >::hasData

inline

Has field data been set in either format?

This flag is set true in setBasis and setRGrid.

Definition at line 426 of file pspg/field/WFieldContainer.h.

◆ isSymmetric()

template<int D>

bool Pscf::Pspg::WFieldContainer< D >::isSymmetric

inline

Are fields 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 fields 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 431 of file pspg/field/WFieldContainer.h.

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

Public Member Functions

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ WFieldContainer()

◆ ~WFieldContainer()

Member Function Documentation

◆ setFieldIo()

◆ setNMonomer()

◆ allocateRGrid()

◆ deallocateRGrid()

◆ allocateBasis()

◆ deallocateBasis()

◆ allocate()

◆ setBasis()

◆ setRGrid() [1/2]

◆ setRGrid() [2/2]

◆ readBasis() [1/2]

◆ readBasis() [2/2]

◆ readRGrid() [1/2]

◆ readRGrid() [2/2]

◆ symmetrize()

◆ basis() [1/2]

◆ basis() [2/2]

◆ rgrid() [1/2]

◆ rgrid() [2/2]

◆ isAllocatedRGrid()

◆ isAllocatedBasis()

◆ hasData()

◆ isSymmetric()