Spatial domain for a periodic structure with real fields. More...

#include <DomainReal.h>

Inheritance diagram for Pscf::Prdc::DomainReal< D, FFT, WLT, FIT >:

Public Member Functions
	DomainReal ()
	Constructor.
	~DomainReal ()
	Destructor.
Initialization
void	setFileMaster (FileMaster &fileMaster)
	Create association with a FileMaster, needed by FieldIo.
virtual void	readParameters (std::istream &in)
	Read body of parameter block (without opening and closing lines).
void	readRGridFieldHeader (std::istream &in, int &nMonomer)
	Read initialization data from header of an r-grid field file.
void	makeBasis ()
	Construct basis if not done already.
Accessors (return component objects by reference)
Mesh< D > &	mesh ()
	Get the Mesh by non-const reference.
Mesh< D > const &	mesh () const
	Get the Mesh by const reference.
UnitCell< D > &	unitCell ()
	Get the UnitCell by non-const reference.
UnitCell< D > const &	unitCell () const
	Get the UnitCell by const reference.
SpaceGroup< D > const &	group () const
	Get the SpaceGroup by const reference.
Basis< D > &	basis ()
	Get the Basis object by non-const reference.
Basis< D > const &	basis () const
	Get the Basis by const reference.
FFT &	fft ()
	Get the FFT by non-const reference.
FFT const &	fft () const
	Get the FFT object by non-const reference.
WLT &	waveList ()
	Get the WaveList by non-const reference.
WLT const &	waveList () const
	Get the WaveList by const reference.
FIT &	fieldIo ()
	Get the FieldIo by non-const reference.
FIT const &	fieldIo () const
	Get the FieldIo by const reference.
Accessors (return by value)
UnitCell< D >::LatticeSystem	lattice () const
	Get the lattice system (enumeration value).
std::string	groupName () const
	Get the group name.
bool	hasGroup () const
	Has a space group been declared?
bool	hasBasis () const
	Has a symmetry-adapted Fourier basis been initialized?
Crystallography Information Output
void	writeWaves (std::string const &filename) const
	Output information about waves.
void	writeStars (std::string const &filename) const
	Output information about stars and symmetrized basis functions.
void	writeGroup (std::string const &filename) const
	Output all elements of the space group.
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 ?

Additional Inherited Members
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.
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.

Detailed Description

template<int D, class FFT, class WLT, class FIT>
class Pscf::Prdc::DomainReal< D, FFT, WLT, FIT >

Spatial domain for a periodic structure with real fields.

A DomainReal template instance has:

a Mesh spatial discretization mesh
a UnitCell crystallographic unit cell
a SpaceGroup crystallographic space group
a Basis symmetry-adapated Fourier basis
a FFT Fast Fourier Transform calculator (class FFT)
a WaveList container for wavevector properties (class WLT)
a FieldIo object for field IO & conversion operations (class FIT)
a lattice system enum (type Prdc::UnitCell<D>::LatticeSystem)
a groupName string

Note: Class names Pscf::Mesh, Prdc::UnitCell, etc. mentioned above are actually class templates with an integer template parameter D. Actual class names are Mesh <D>, Prdc::UnitCell <D>, etc. with D=1, 2, or 3.

Template Parameters :

D : integer dimension of space (D=1, 2, or 3)
FFT : Fast Fourier transform calculator type, e.g., FFT<D>
WLT : WaveList container type, e.g., WaveList<D>
FIT : FieldIo class for field operations, e.g., FieldIo<D>

Subclasses : Partial specializations of the DomainReal class template are used as base classes for classes Rpc::Domain <D> and Rpg::Domain <D>.

Definition at line 66 of file DomainReal.h.

Constructor & Destructor Documentation

◆ DomainReal()

template<int D, class FFT, class WLT, class FIT>

Pscf::Prdc::DomainReal< D, FFT, WLT, FIT >::DomainReal ( )

Constructor.

Definition at line 25 of file DomainReal.tpp.

References Util::ParamComposite::setClassName().

◆ ~DomainReal()

template<int D, class FFT, class WLT, class FIT>

Pscf::Prdc::DomainReal< D, FFT, WLT, FIT >::~DomainReal ( )

Destructor.

Definition at line 53 of file DomainReal.tpp.

Member Function Documentation

◆ setFileMaster()

template<int D, class FFT, class WLT, class FIT>

void Pscf::Prdc::DomainReal< D, FFT, WLT, FIT >::setFileMaster ( FileMaster & fileMaster )

Create association with a FileMaster, needed by FieldIo.

Parameters

fileMaster associated FileMaster object.

Definition at line 62 of file DomainReal.tpp.

◆ readParameters()

template<int D, class FFT, class WLT, class FIT>

void Pscf::Prdc::DomainReal< D, FFT, WLT, FIT >::readParameters ( std::istream & in )

virtual

Read body of parameter block (without opening and closing lines).

Parameters

in	input parameter stream

Reimplemented from Util::ParamComposite.

Reimplemented in Pscf::Rpc::Domain< D >, and Pscf::Rpg::Domain< D >.

Definition at line 72 of file DomainReal.tpp.

References UTIL_CHECK.

◆ readRGridFieldHeader()

template<int D, class FFT, class WLT, class FIT>

void Pscf::Prdc::DomainReal< D, FFT, WLT, FIT >::readRGridFieldHeader	(	std::istream &	in,
		int &	nMonomer )

Read initialization data from header of an r-grid field file.

This is an alternative to reading the parameter file that is only used for unit testing.

Parameters

in	input parameter stream
nMonomer	number of monomers in field file (output)

Definition at line 115 of file DomainReal.tpp.

References Pscf::Prdc::readFieldHeader(), UTIL_CHECK, and UTIL_THROW.

◆ makeBasis()

template<int D, class FFT, class WLT, class FIT>

void Pscf::Prdc::DomainReal< D, FFT, WLT, FIT >::makeBasis ( )

Construct basis if not done already.

Definition at line 174 of file DomainReal.tpp.

References UTIL_CHECK.

◆ mesh() [1/2]

template<int D, class FFT, class WLT, class FIT>

Mesh< D > & Pscf::Prdc::DomainReal< D, FFT, WLT, FIT >::mesh ( )

inline

Get the Mesh by non-const reference.

Definition at line 338 of file DomainReal.h.

◆ mesh() [2/2]

template<int D, class FFT, class WLT, class FIT>

Mesh< D > const & Pscf::Prdc::DomainReal< D, FFT, WLT, FIT >::mesh ( ) const

inline

Get the Mesh by const reference.

Definition at line 343 of file DomainReal.h.

◆ unitCell() [1/2]

template<int D, class FFT, class WLT, class FIT>

UnitCell< D > & Pscf::Prdc::DomainReal< D, FFT, WLT, FIT >::unitCell ( )

inline

Get the UnitCell by non-const reference.

Definition at line 328 of file DomainReal.h.

◆ unitCell() [2/2]

template<int D, class FFT, class WLT, class FIT>

UnitCell< D > const & Pscf::Prdc::DomainReal< D, FFT, WLT, FIT >::unitCell ( ) const

inline

Get the UnitCell by const reference.

Definition at line 333 of file DomainReal.h.

◆ group()

template<int D, class FFT, class WLT, class FIT>

SpaceGroup< D > const & Pscf::Prdc::DomainReal< D, FFT, WLT, FIT >::group ( ) const

inline

Get the SpaceGroup by const reference.

Definition at line 348 of file DomainReal.h.

◆ basis() [1/2]

template<int D, class FFT, class WLT, class FIT>

Basis< D > & Pscf::Prdc::DomainReal< D, FFT, WLT, FIT >::basis ( )

inline

Get the Basis object by non-const reference.

Definition at line 353 of file DomainReal.h.

◆ basis() [2/2]

template<int D, class FFT, class WLT, class FIT>

Basis< D > const & Pscf::Prdc::DomainReal< D, FFT, WLT, FIT >::basis ( ) const

inline

Get the Basis by const reference.

Definition at line 358 of file DomainReal.h.

◆ fft() [1/2]

template<int D, class FFT, class WLT, class FIT>

FFT & Pscf::Prdc::DomainReal< D, FFT, WLT, FIT >::fft ( )

inline

Get the FFT by non-const reference.

Definition at line 363 of file DomainReal.h.

◆ fft() [2/2]

template<int D, class FFT, class WLT, class FIT>

FFT const & Pscf::Prdc::DomainReal< D, FFT, WLT, FIT >::fft ( ) const

inline

Get the FFT object by non-const reference.

Definition at line 368 of file DomainReal.h.

◆ waveList() [1/2]

template<int D, class FFT, class WLT, class FIT>

WLT & Pscf::Prdc::DomainReal< D, FFT, WLT, FIT >::waveList ( )

inline

Get the WaveList by non-const reference.

Definition at line 373 of file DomainReal.h.

◆ waveList() [2/2]

template<int D, class FFT, class WLT, class FIT>

WLT const & Pscf::Prdc::DomainReal< D, FFT, WLT, FIT >::waveList ( ) const

inline

Get the WaveList by const reference.

Definition at line 378 of file DomainReal.h.

◆ fieldIo() [1/2]

template<int D, class FFT, class WLT, class FIT>

FIT & Pscf::Prdc::DomainReal< D, FFT, WLT, FIT >::fieldIo ( )

inline

Get the FieldIo by non-const reference.

Definition at line 383 of file DomainReal.h.

◆ fieldIo() [2/2]

template<int D, class FFT, class WLT, class FIT>

FIT const & Pscf::Prdc::DomainReal< D, FFT, WLT, FIT >::fieldIo ( ) const

inline

Get the FieldIo by const reference.

Definition at line 388 of file DomainReal.h.

◆ lattice()

template<int D, class FFT, class WLT, class FIT>

UnitCell< D >::LatticeSystem Pscf::Prdc::DomainReal< D, FFT, WLT, FIT >::lattice ( ) const

inline

Get the lattice system (enumeration value).

Definition at line 394 of file DomainReal.h.

◆ groupName()

template<int D, class FFT, class WLT, class FIT>

std::string Pscf::Prdc::DomainReal< D, FFT, WLT, FIT >::groupName ( ) const

inline

Get the group name.

Definition at line 400 of file DomainReal.h.

◆ hasGroup()

template<int D, class FFT, class WLT, class FIT>

bool Pscf::Prdc::DomainReal< D, FFT, WLT, FIT >::hasGroup ( ) const

inline

Has a space group been declared?

Definition at line 405 of file DomainReal.h.

Referenced by writeGroup(), writeStars(), and writeWaves().

◆ hasBasis()

template<int D, class FFT, class WLT, class FIT>

bool Pscf::Prdc::DomainReal< D, FFT, WLT, FIT >::hasBasis ( ) const

inline

Has a symmetry-adapted Fourier basis been initialized?

Definition at line 410 of file DomainReal.h.

◆ writeWaves()

template<int D, class FFT, class WLT, class FIT>

void Pscf::Prdc::DomainReal< D, FFT, WLT, FIT >::writeWaves ( std::string const & filename ) const

Output information about waves.

This function opens a file with the specified filename, calls Basis<D>::outputWaves, and closes the file before returning.

Parameters

filename name of output file

Definition at line 214 of file DomainReal.tpp.

References hasGroup(), and UTIL_CHECK.

◆ writeStars()

template<int D, class FFT, class WLT, class FIT>

void Pscf::Prdc::DomainReal< D, FFT, WLT, FIT >::writeStars ( std::string const & filename ) const

Output information about stars and symmetrized basis functions.

This function opens a file with the specified filename, calls Basis<D>::outputStars, and closes the file before returning.

Parameters

filename name of output file

Definition at line 195 of file DomainReal.tpp.

References hasGroup(), and UTIL_CHECK.

◆ writeGroup()

template<int D, class FFT, class WLT, class FIT>

void Pscf::Prdc::DomainReal< D, FFT, WLT, FIT >::writeGroup ( std::string const & filename ) const

Output all elements of the space group.

Parameters

filename name of output file

Definition at line 233 of file DomainReal.tpp.

References hasGroup(), and UTIL_CHECK.

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

Public Member Functions

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ DomainReal()

◆ ~DomainReal()

Member Function Documentation

◆ setFileMaster()

◆ readParameters()

◆ readRGridFieldHeader()

◆ makeBasis()

◆ mesh() [1/2]

◆ mesh() [2/2]

◆ unitCell() [1/2]

◆ unitCell() [2/2]

◆ group()

◆ basis() [1/2]

◆ basis() [2/2]

◆ fft() [1/2]

◆ fft() [2/2]

◆ waveList() [1/2]

◆ waveList() [2/2]

◆ fieldIo() [1/2]

◆ fieldIo() [2/2]

◆ lattice()

◆ groupName()

◆ hasGroup()

◆ hasBasis()

◆ writeWaves()

◆ writeStars()

◆ writeGroup()