File input/output operations and format conversions for fields. More...

#include <FieldIoReal.h>

Public Member Functions
Construction, Initialization and Destruction
	FieldIoReal ()
	Constructor.

virtual	~FieldIoReal ()
	Destructor.

void	associate (Mesh< D > const &mesh, FFTT const &fft, typename UnitCell< D >::LatticeSystem const &lattice, bool const &hasGroup, std::string const &groupName, SpaceGroup< D > const &group, Basis< D > &basis)
	Create association with other objects in parent Domain.

void	setFileMaster (FileMaster const &fileMaster)
	Create an association with a FileMaster.

Field File IO - Symmetry Adapted Basis Format
void	readFieldsBasis (std::istream &in, DArray< DArray< double > > &fields, UnitCell< D > &unitCell) const
	Read concentration or chemical potential fields from file.

void	readFieldsBasis (std::string filename, DArray< DArray< double > > &fields, UnitCell< D > &unitCell) const
	Read concentration or chemical potential components from file.

void	readFieldBasis (std::istream &in, DArray< double > &field, UnitCell< D > &unitCell) const
	Read single concentration or chemical potential field from file.

void	readFieldBasis (std::string filename, DArray< double > &field, UnitCell< D > &unitCell) const
	Read single concentration or chemical potential field from file.

void	writeFieldBasis (std::string filename, DArray< double > const &field, UnitCell< D > const &unitCell) const
	Write single concentration or chemical potential field to file.

void	writeFieldsBasis (std::ostream &out, DArray< DArray< double > > const &fields, UnitCell< D > const &unitCell) const
	Write concentration or chemical potential field components to file.

void	writeFieldsBasis (std::string filename, DArray< DArray< double > > const &fields, UnitCell< D > const &unitCell) const
	Write concentration or chemical potential field components to file.

void	writeFieldBasis (std::ostream &out, DArray< double > const &field, UnitCell< D > const &unitCell) const
	Write a single field in basis format to an output stream.

Field File IO - Real Space Grid Format
virtual void	readFieldsRGrid (std::istream &in, DArray< RFRT > &fields, UnitCell< D > &unitCell) const
	Read array of RField objects (r-grid fields) from an istream.

void	readFieldsRGrid (std::string filename, DArray< RFRT > &fields, UnitCell< D > &unitCell) const
	Read array of RField objects (fields on r-space grid) from file.

virtual void	readFieldsRGridData (std::istream &in, DArray< RFRT > &fields, int nMonomer) const
	Read data for array of r-grid fields, with no header section.

virtual void	readFieldRGrid (std::istream &in, RFRT &field, UnitCell< D > &unitCell) const
	Read single RField (field on an r-space grid) from an istream.

void	readFieldRGrid (std::string filename, RFRT &field, UnitCell< D > &unitCell) const
	Read single RField (field on an r-space grid) from named file.

virtual void	writeFieldsRGrid (std::ostream &out, DArray< RFRT > const &fields, UnitCell< D > const &unitCell, bool writeHeader=true, bool isSymmetric=true, bool writeMeshSize=true) const
	Write array of RField objects (fields on r-space grid) to ostream.

void	writeFieldsRGrid (std::string filename, DArray< RFRT > const &fields, UnitCell< D > const &unitCell, bool isSymmetric=true) const
	Write array of RField objects (fields on an r-space grid) to file.

virtual void	writeFieldRGrid (std::ostream &out, RFRT const &field, UnitCell< D > const &unitCell, bool writeHeader=true, bool isSymmetric=true) const
	Write a single RField (field on an r-space grid) to ostream.

void	writeFieldRGrid (std::string filename, RFRT const &field, UnitCell< D > const &unitCell, bool isSymmetric=true) const
	Write a single RField (fields on an r-space grid) to a file.

Field File IO - Fourier Space (K-Space) Grid Format
virtual void	readFieldsKGrid (std::istream &in, DArray< RFKT > &fields, UnitCell< D > &unitCell) const
	Read array of RFieldDft objects (k-space fields) from istream.

void	readFieldsKGrid (std::string filename, DArray< RFKT > &fields, UnitCell< D > &unitCell) const
	Read array of RFieldDft objects (k-space fields) from file.

virtual void	writeFieldsKGrid (std::ostream &out, DArray< RFKT > const &fields, UnitCell< D > const &unitCell, bool isSymmetric=true) const
	Write array of RFieldDft objects (k-space fields) to file.

void	writeFieldsKGrid (std::string filename, DArray< RFKT > const &fields, UnitCell< D > const &unitCell, bool isSymmetric=true) const
	Write array of RFieldDft objects (k-space fields) to a file.

Field Format Conversion
virtual void	convertBasisToKGrid (DArray< double > const &components, RFKT &dft) const
	Convert a field from symmetrized basis to Fourier grid (k-grid).

void	convertBasisToKGrid (DArray< DArray< double > > const &in, DArray< RFKT > &out) const
	Convert fields from symmetrized basis to Fourier grid (k-grid).

virtual void	convertKGridToBasis (RFKT const &in, DArray< double > &out, bool checkSymmetry=true, double epsilon=1.0e-8) const
	Convert a field from Fourier (k-grid) to symmetrized basis form.

void	convertKGridToBasis (DArray< RFKT > const &in, DArray< DArray< double > > &out, bool checkSymmetry=true, double epsilon=1.0e-8) const
	Convert multiple fields from Fourier (k-grid) to symmetrized basis.

void	convertBasisToRGrid (DArray< double > const &in, RFRT &out) const
	Convert a field from symmetrized basis to spatial grid (r-grid).

void	convertBasisToRGrid (DArray< DArray< double > > const &in, DArray< RFRT > &out) const
	Convert fields from symmetrized basis to spatial grid (r-grid).

void	convertRGridToBasis (RFRT const &in, DArray< double > &out, bool checkSymmetry=true, double epsilon=1.0e-8) const
	Convert a field from spatial grid (r-grid) to symmetrized basis.

void	convertRGridToBasis (DArray< RFRT > const &in, DArray< DArray< double > > &out, bool checkSymmetry=true, double epsilon=1.0e-8) const
	Convert fields from spatial grid (r-grid) to symmetrized basis.

void	convertKGridToRGrid (DArray< RFKT > const &in, DArray< RFRT > &out) const
	Convert fields from k-grid (DFT) to real space (r-grid) format.

void	convertKGridToRGrid (RFKT const &in, RFRT &out) const
	Convert a field from k-grid (DFT) to real space (r-grid) format.

void	convertRGridToKGrid (DArray< RFRT > const &in, DArray< RFKT > &out) const
	Convert fields from spatial grid (r-grid) to k-grid format.

void	convertRGridToKGrid (RFRT const &in, RFKT &out) const
	Convert a field from spatial grid (r-grid) to k-grid format.

Test Space Group Symmetry
virtual bool	hasSymmetry (RFKT const &in, double epsilon=1.0e-8, bool verbose=true) const
	Check if a k-grid field has the declared space group symmetry.

bool	hasSymmetry (RFRT const &in, double epsilon=1.0e-8, bool verbose=true) const
	Check if an r-grid field has the declared space group symmetry.

Field Scaling Utilities
virtual void	scaleFieldBasis (DArray< double > &field, double factor) const
	Multiply a single field in basis format by a real scalar.

void	scaleFieldsBasis (DArray< DArray< double > > &fields, double factor) const
	Scale an array of fields in basis format by a real scalar.

virtual void	scaleFieldRGrid (RFRT &field, double factor) const
	Multiply a single field in r-grid format by a real scalar.

void	scaleFieldsRGrid (DArray< RFRT > &fields, double factor) const
	Scale an array of r-grid fields by a real scalar.

Grid Manipulation Utilities
virtual void	replicateUnitCell (std::ostream &out, DArray< RFRT > const &fields, UnitCell< D > const &unitCell, IntVec< D > const &replicas) const
	Write r-grid fields in a replicated unit cell to std::ostream.

void	replicateUnitCell (std::string filename, DArray< RFRT > const &fields, UnitCell< D > const &unitCell, IntVec< D > const &replicas) const
	Write r-grid fields in a replicated unit cell to named file.

virtual void	expandRGridDimension (std::ostream &out, DArray< RFRT > const &fields, UnitCell< D > const &unitCell, int d, DArray< int > const &newGridDimensions) const
	Expand dimension of an array of r-grid fields, write to ostream.

void	expandRGridDimension (std::string filename, DArray< RFRT > const &fields, UnitCell< D > const &unitCell, int d, DArray< int > newGridDimensions) const
	Expand dimensions of array of r-grid fields, write to file.

Field File IO Utilities
void	readFieldHeader (std::istream &in, int &nMonomer, UnitCell< D > &unitCell, bool &isSymmetric) const
	Reader header of field file (fortran pscf format)

void	writeFieldHeader (std::ostream &out, int nMonomer, UnitCell< D > const &unitCell, bool isSymmetric=true) const
	Write header for field file (fortran pscf format)

Protected Member Functions
Mesh< D > const &	mesh () const
	Get spatial discretization mesh by const reference.

FFTT const &	fft () const
	Get FFT object by const reference.

UnitCell< D >::LatticeSystem const &	lattice () const
	Get the lattice type enum value by const reference.

bool	hasGroup () const
	Has a space group been declared externally ?

std::string const &	groupName () const
	Get associated group name string by const reference.

SpaceGroup< D > const &	group () const
	Get associated SpaceGroup<D> by const reference.

Basis< D > const &	basis () const
	Get the associated Basis by const reference.

FileMaster const &	fileMaster () const
	Get associated FileMaster by const reference.

Detailed Description

template<int D, class RFRT, class RFKT, class FFTT>
class Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >

File input/output operations and format conversions for fields.

This class provides functions to read and write arrays that contain fields in any of three representations (symmetry-adapted basis, r-space grid, or Fourier k-space grid), and to convert among these representations. The member functions that implement field IO operations define the file formats for these field representations.

Template parameters:

D - dimension of space, i.e., 1, 2, or 3 RFRT - real field r-grid type, e.g., RField<D> RFKT - real field k-grid type, e.g., RFieldDft<D> FFT - fast Fourier transform type, e.g., FFT<D>

Side effect of reading a field file: The member functions that read fields from a file may all construct a symmetry adapted basis within an associated Basis object as a side effect of reading the field header. All of these functions call member function readFieldHeader member function to read the field file header. If a group has been declared in the Domain block of the parameter file for the associated system but the symmetry adapted basis has not been initialized before entry to this function, the readFieldHeader function will construct the basis before returning.

Definition at line 67 of file FieldIoReal.h.

Constructor & Destructor Documentation

◆ FieldIoReal()

template<int D, class RFRT , class RFKT , class FFTT >

Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::FieldIoReal ( )

Constructor.

Definition at line 46 of file FieldIoReal.tpp.

◆ ~FieldIoReal()

template<int D, class RFRT , class RFKT , class FFTT >

Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::~FieldIoReal ( )

virtual

Destructor.

Definition at line 60 of file FieldIoReal.tpp.

Member Function Documentation

◆ associate()

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::associate	(	Mesh< D > const &	mesh,
		FFTT const &	fft,
		typename UnitCell< D >::LatticeSystem const &	lattice,
		bool const &	hasGroup,
		std::string const &	groupName,
		SpaceGroup< D > const &	group,
		Basis< D > &	basis )

Create association with other objects in parent Domain.

Parameters

mesh	associated spatial discretization Mesh<D>
fft	associated FFT object for fast transforms
lattice	lattice system type (enumeration value)
hasGroup	true if a space group is declared
groupName	space group name string
group	associated SpaceGroup object
basis	associated Basis object

Definition at line 73 of file FieldIoReal.tpp.

◆ setFileMaster()

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::setFileMaster ( FileMaster const & fileMaster )

Create an association with a FileMaster.

Parameters

fileMaster associated FileMaster (for file paths)

Definition at line 95 of file FieldIoReal.tpp.

◆ readFieldsBasis() [1/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::readFieldsBasis	(	std::istream &	in,
		DArray< DArray< double > > &	fields,
		UnitCell< D > &	unitCell ) const

Read concentration or chemical potential fields from file.

This function reads fields in a symmetry adapted basis from input stream in.

The capacity of DArray fields is equal to nMonomer, and element fields[i] is a DArray containing components of the field associated with monomer type i.

The header of a field file in basis format must declare the group name, and this name must agree with that declared in the parameter file.

Parameters

in	input stream (i.e., input file)
fields	array of fields (symmetry adapted basis components)
unitCell	associated crystallographic unit cell

Definition at line 105 of file FieldIoReal.tpp.

Referenced by Pscf::Rpc::System< D >::basisToRGrid(), Pscf::Rpc::BasisFieldState< D >::read(), Pscf::Rpc::System< D >::scaleFieldsBasis(), and Pscf::Rpg::System< D >::scaleFieldsBasis().

◆ readFieldsBasis() [2/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::readFieldsBasis	(	std::string	filename,
		DArray< DArray< double > > &	fields,
		UnitCell< D > &	unitCell ) const

Read concentration or chemical potential components from file.

This function opens an input file with the specified filename, reads components in symmetry-adapted form from that file, and then closes the file. This function calls the overloaded member function readFieldsBasis that takes a std::istream parameter rather than a filename parameter.

Parameters

filename	name of input file
fields	array of fields (symmetry adapted basis components)
unitCell	associated crystallographic unit cell

Definition at line 402 of file FieldIoReal.tpp.

◆ readFieldBasis() [1/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::readFieldBasis	(	std::istream &	in,
		DArray< double > &	field,
		UnitCell< D > &	unitCell ) const

Read single concentration or chemical potential field from file.

This function reads a single field in symmetry adapted basis format from the input stream in. The corresponding readFieldsBasis function is called internally.

Parameters

in	input stream (i.e., input file)
field	array to store the field (basis format)
unitCell	associated crystallographic unit cell

Definition at line 142 of file FieldIoReal.tpp.

◆ readFieldBasis() [2/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::readFieldBasis	(	std::string	filename,
		DArray< double > &	field,
		UnitCell< D > &	unitCell ) const

Read single concentration or chemical potential field from file.

This function opens an input file with the specified filename, reads field in symmetry adapted basis format from that file, and and then closes the file. The overloaded readFieldBasis function that takes a std::istream parameter is called internally.

Parameters

filename	name of input file
field	array to store the field (basis format)
unitCell	associated crystallographic unit cell

Definition at line 418 of file FieldIoReal.tpp.

◆ writeFieldBasis() [1/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::writeFieldBasis	(	std::string	filename,
		DArray< double > const &	field,
		UnitCell< D > const &	unitCell ) const

Write single concentration or chemical potential field to file.

This function opens an output file with the specified filename, writes the field in symmetry adapted basis format to that file, and closes the file.

Parameters

filename	name of output file
field	field to be written (symmetry adapted basis format)
unitCell	associated crystallographic unit cell

Definition at line 448 of file FieldIoReal.tpp.

◆ writeFieldsBasis() [1/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::writeFieldsBasis	(	std::ostream &	out,
		DArray< DArray< double > > const &	fields,
		UnitCell< D > const &	unitCell ) const

Write concentration or chemical potential field components to file.

This function writes field components in a symmetry adapted basis to an output stream.

Parameters

out	output stream (i.e., output file)
fields	array of fields (symmetry adapted basis components)
unitCell	associated crystallographic unit cell

Definition at line 171 of file FieldIoReal.tpp.

References Pscf::Prdc::inspectArrays().

Referenced by Pscf::Rpc::System< D >::rGridToBasis(), Pscf::Rpc::System< D >::scaleFieldsBasis(), Pscf::Rpg::System< D >::scaleFieldsBasis(), and Pscf::Rpc::BasisFieldState< D >::write().

◆ writeFieldsBasis() [2/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::writeFieldsBasis	(	std::string	filename,
		DArray< DArray< double > > const &	fields,
		UnitCell< D > const &	unitCell ) const

Write concentration or chemical potential field components to file.

This function opens an output file with the specified filename, writes components in symmetry-adapted form to that file, and then closes the file.

Parameters

filename	name of input file
fields	array of fields (symmetry adapted basis components)
unitCell	associated crystallographic unit cell

Definition at line 433 of file FieldIoReal.tpp.

◆ writeFieldBasis() [2/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::writeFieldBasis	(	std::ostream &	out,
		DArray< double > const &	field,
		UnitCell< D > const &	unitCell ) const

Write a single field in basis format to an output stream.

This function writes the field in symmetry adapted basis format.

Parameters

out	output stream (i.e., output file)
field	field to be written (symmetry adapted basis format)
unitCell	associated crystallographic unit cell

Definition at line 199 of file FieldIoReal.tpp.

References Util::DArray< T >::allocate(), and Util::Array< Data >::capacity().

◆ readFieldsRGrid() [1/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::readFieldsRGrid	(	std::istream &	in,
		DArray< RFRT > &	fields,
		UnitCell< D > &	unitCell ) const

virtual

Read array of RField objects (r-grid fields) from an istream.

The capacity of array fields is equal to nMonomer, and element fields[i] is the RFRT associated with monomer type i.

The default version is unimplemented and throws an Exception. An implementation for this function must be defined in each subclass.

Parameters

in	input stream (i.e., input file)
fields	array of RField fields (r-space grid)
unitCell	associated crystallographic unit cell

Definition at line 703 of file FieldIoReal.tpp.

References UTIL_THROW.

◆ readFieldsRGrid() [2/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::readFieldsRGrid	(	std::string	filename,
		DArray< RFRT > &	fields,
		UnitCell< D > &	unitCell ) const

Read array of RField objects (fields on r-space grid) from file.

The capacity of array fields is equal to nMonomer, and element fields[i] is the RFRT associated with monomer type i.

This function opens an input file with the specified filename, reads fields in RFRT real-space grid format from that file, and then closes the file.

Parameters

filename	name of input file
fields	array of RField fields (r-space grid)
unitCell	associated crystallographic unit cell

Definition at line 460 of file FieldIoReal.tpp.

◆ readFieldsRGridData()

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::readFieldsRGridData	(	std::istream &	in,
		DArray< RFRT > &	fields,
		int	nMonomer ) const

virtual

Read data for array of r-grid fields, with no header section.

This function reads the data section of the rgrid-field format, with no header.

The default version is unimplemented and throws an Exception. An implementation for this function must be defined in each subclass.

Parameters

in	input file stream
fields	array of RField fields (r-space grid)
nMonomer	number of monomer types

Definition at line 713 of file FieldIoReal.tpp.

References UTIL_THROW.

◆ readFieldRGrid() [1/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::readFieldRGrid	(	std::istream &	in,
		RFRT &	field,
		UnitCell< D > &	unitCell ) const

virtual

Read single RField (field on an r-space grid) from an istream.

The default version is unimplemented and throws an Exception. An implementation for this function must be defined in each subclass.

Parameters

in	input stream (i.e., input file)
field	fields defined on r-space grid
unitCell	associated crystallographic unit cell

Definition at line 723 of file FieldIoReal.tpp.

◆ readFieldRGrid() [2/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::readFieldRGrid	(	std::string	filename,
		RFRT &	field,
		UnitCell< D > &	unitCell ) const

Read single RField (field on an r-space grid) from named file.

This function opens an input file with the specified filename, reads a field in RFRT real-space grid format, and closes the file.

Parameters

filename	name of input file
field	fields defined on r-space grid
unitCell	associated crystallographic unit cell

Definition at line 472 of file FieldIoReal.tpp.

◆ writeFieldsRGrid() [1/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::writeFieldsRGrid	(	std::ostream &	out,
		DArray< RFRT > const &	fields,
		UnitCell< D > const &	unitCell,
		bool	writeHeader = true,
		bool	isSymmetric = true,
		bool	writeMeshSize = true ) const

virtual

Write array of RField objects (fields on r-space grid) to ostream.

The default version is unimplemented and throws an Exception. An implementation for this function must be defined in each subclass.

Parameters

out	output stream (i.e., output file)
fields	array of RField objects (fields on r-space grid)
unitCell	associated crystallographic unit cell
writeHeader	flag to write header of file if true
isSymmetric	Do fields have a space group symmetry ?
writeMeshSize	Should mesh size be written at end of header?

Definition at line 733 of file FieldIoReal.tpp.

◆ writeFieldsRGrid() [2/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::writeFieldsRGrid	(	std::string	filename,
		DArray< RFRT > const &	fields,
		UnitCell< D > const &	unitCell,
		bool	isSymmetric = true ) const

Write array of RField objects (fields on an r-space grid) to file.

This function opens an output file with the specified filename, writes fields in RFRT real-space grid format to that file, and then closes the file.

Parameters

filename	name of output file
fields	array of RFRT objects (fields on r-space grid)
unitCell	associated crystallographic unit cell
isSymmetric	Do fields have a space group symmetry ?

Definition at line 484 of file FieldIoReal.tpp.

◆ writeFieldRGrid() [1/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::writeFieldRGrid	(	std::ostream &	out,
		RFRT const &	field,
		UnitCell< D > const &	unitCell,
		bool	writeHeader = true,
		bool	isSymmetric = true ) const

virtual

Write a single RField (field on an r-space grid) to ostream.

The default version is unimplemented and throws an Exception. An implementation for this function must be defined in each subclass.

Parameters

out	output stream
field	field defined on r-space grid
unitCell	associated crystallographic unit cell
writeHeader	should a file header be written?
isSymmetric	Does the field have a space group symmetry?

Definition at line 746 of file FieldIoReal.tpp.

◆ writeFieldRGrid() [2/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::writeFieldRGrid	(	std::string	filename,
		RFRT const &	field,
		UnitCell< D > const &	unitCell,
		bool	isSymmetric = true ) const

Write a single RField (fields on an r-space grid) to a file.

This function opens an output file with the specified filename, write a field in RFRT real-space grid format to that file, and then closes the file.

Parameters

filename	name of output file
field	field defined on r-space grid
unitCell	associated crystallographic unit cell
isSymmetric	Does the field have a space group symmetry?

Definition at line 500 of file FieldIoReal.tpp.

◆ readFieldsKGrid() [1/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::readFieldsKGrid	(	std::istream &	in,
		DArray< RFKT > &	fields,
		UnitCell< D > &	unitCell ) const

virtual

Read array of RFieldDft objects (k-space fields) from istream.

The capacity of the array is equal to nMonomer, and element fields[i] is the discrete Fourier transform of the field for monomer type i.

The default version is unimplemented and throws an Exception. An implementation for this function must be defined in each subclass.

Parameters

in	input stream (i.e., input file)
fields	array of RFieldDft fields (k-space grid)
unitCell	associated crystallographic unit cell

Definition at line 758 of file FieldIoReal.tpp.

References UTIL_THROW.

◆ readFieldsKGrid() [2/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::readFieldsKGrid	(	std::string	filename,
		DArray< RFKT > &	fields,
		UnitCell< D > &	unitCell ) const

Read array of RFieldDft objects (k-space fields) from file.

This function opens a file with name filename, reads discrete Fourier components (Dft) of fields from that file, and closes the file.

The capacity of the array is equal to nMonomer, and element fields[i] is the discrete Fourier transform of the field for monomer type i.

Parameters

filename	name of input file
fields	array of RFieldDft fields (k-space grid)
unitCell	associated crystallographic unit cell

Definition at line 513 of file FieldIoReal.tpp.

◆ writeFieldsKGrid() [1/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::writeFieldsKGrid	(	std::ostream &	out,
		DArray< RFKT > const &	fields,
		UnitCell< D > const &	unitCell,
		bool	isSymmetric = true ) const

virtual

Write array of RFieldDft objects (k-space fields) to file.

The capacity of the array fields is equal to nMonomer. Element fields[i] is the discrete Fourier transform of the field for monomer type i.

The default version is unimplemented and throws an Exception. An implementation for this function must be defined in each subclass.

Parameters

out	output stream (i.e., output file)
fields	array of RFieldDft fields
unitCell	associated crystallographic unit cell
isSymmetric	Does this field have space group symmetry?

Definition at line 766 of file FieldIoReal.tpp.

References UTIL_THROW.

◆ writeFieldsKGrid() [2/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::writeFieldsKGrid	(	std::string	filename,
		DArray< RFKT > const &	fields,
		UnitCell< D > const &	unitCell,
		bool	isSymmetric = true ) const

Write array of RFieldDft objects (k-space fields) to a file.

This function opens a file with name filename, writes discrete Fourier transform components (DFT) components of fields to that file, and closes the file.

Parameters

filename	name of output file.
fields	array of RFieldDft fields (k-space grid)
unitCell	associated crystallographic unit cell
isSymmetric	Does this field have space group symmetry?

Definition at line 525 of file FieldIoReal.tpp.

◆ convertBasisToKGrid() [1/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::convertBasisToKGrid	(	DArray< double > const &	components,
		RFKT &	dft ) const

virtual

Convert a field from symmetrized basis to Fourier grid (k-grid).

The default version is unimplemented and throws an Exception. An implementation for this function must be defined in each subclass.

Parameters

components	coefficients of symmetry-adapted basis functions
dft	discrete Fourier transform of a real field

Definition at line 774 of file FieldIoReal.tpp.

◆ convertBasisToKGrid() [2/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::convertBasisToKGrid	(	DArray< DArray< double > > const &	in,
		DArray< RFKT > &	out ) const

Convert fields from symmetrized basis to Fourier grid (k-grid).

The in and out parameters are arrays of fields, in which element number i is the field associated with monomer type i.

Parameters

in	fields expanded in symmetry-adapted Fourier basis
out	fields defined as discrete Fourier transforms (k-grid)

Definition at line 221 of file FieldIoReal.tpp.

◆ convertKGridToBasis() [1/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::convertKGridToBasis	(	RFKT const &	in,
		DArray< double > &	out,
		bool	checkSymmetry = true,
		double	epsilon = 1.0e-8 ) const

virtual

Convert a field from Fourier (k-grid) to symmetrized basis form.

If the checkSymmetry parameter is true, this function checks if the input field satisfies the space group symmetry to within a tolerance given by the epsilon parameter, and prints a warning to Log::file() if it does not.

The default version is unimplemented and throws an Exception. An implementation for this function must be defined in each subclass.

Parameters

in	discrete Fourier transform (k-grid) of a field
out	components of field in asymmetry-adapted Fourier basis
checkSymmetry	flag indicating whether to check symmetry
epsilon	error tolerance for symmetry test (if any)

Definition at line 780 of file FieldIoReal.tpp.

References UTIL_THROW.

◆ convertKGridToBasis() [2/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::convertKGridToBasis	(	DArray< RFKT > const &	in,
		DArray< DArray< double > > &	out,
		bool	checkSymmetry = true,
		double	epsilon = 1.0e-8 ) const

Convert multiple fields from Fourier (k-grid) to symmetrized basis.

The in and out parameters are each an array of fields, in which element i is the field associated with monomer type i.

If the checkSymmetry parameter is true, this function checks if the input fields all satisfies the space group symmetry to within a tolerance given by the parameter epsilon, and prints a warning to Log::file() for each field that does not.

Parameters

in	fields defined as discrete Fourier transforms (k-grid)
out	components of fields in symmetry adapted basis
checkSymmetry	flag indicate whether to check symmetry
epsilon	error tolerance for symmetry test (if any)

Definition at line 239 of file FieldIoReal.tpp.

References Pscf::Prdc::convertKGridToBasis(), Pscf::Prdc::inspectArrays(), Pscf::Prdc::inspectFields(), and UTIL_CHECK.

◆ convertBasisToRGrid() [1/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::convertBasisToRGrid	(	DArray< double > const &	in,
		RFRT &	out ) const

Convert a field from symmetrized basis to spatial grid (r-grid).

Parameters

in	field in symmetry adapted basis form
out	field defined on real-space grid

Definition at line 275 of file FieldIoReal.tpp.

Referenced by Pscf::Rpc::System< D >::basisToRGrid().

◆ convertBasisToRGrid() [2/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::convertBasisToRGrid	(	DArray< DArray< double > > const &	in,
		DArray< RFRT > &	out ) const

Convert fields from symmetrized basis to spatial grid (r-grid).

Parameters

in	fields in symmetry adapted basis form
out	fields defined on real-space grid

Definition at line 285 of file FieldIoReal.tpp.

References Util::Array< Data >::capacity(), Pscf::Prdc::checkAllocateField(), and UTIL_ASSERT.

◆ convertRGridToBasis() [1/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::convertRGridToBasis	(	RFRT const &	in,
		DArray< double > &	out,
		bool	checkSymmetry = true,
		double	epsilon = 1.0e-8 ) const

Convert a field from spatial grid (r-grid) to symmetrized basis.

If the boolean checkSymmetry parameter is true, this function checks whether the the input field has the correct space group symmetry to within an error threshhold given by the epsilon parameter. If this error threshhold is exceeded, a warning is written to Log::file().

Parameters

in	field defined on real-space grid
out	field in symmetry adapted basis form
checkSymmetry	if true, check space group symmetry
epsilon	error threshhold for symmetry test

Definition at line 300 of file FieldIoReal.tpp.

References Pscf::Prdc::checkAllocateField(), and Pscf::Prdc::convertKGridToBasis().

Referenced by Pscf::Rpc::System< D >::rGridToBasis().

◆ convertRGridToBasis() [2/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::convertRGridToBasis	(	DArray< RFRT > const &	in,
		DArray< DArray< double > > &	out,
		bool	checkSymmetry = true,
		double	epsilon = 1.0e-8 ) const

Convert fields from spatial grid (r-grid) to symmetrized basis.

If the boolean checkSymmetry parameter is true, this function checks whether the input fields all have the correct space group symmetry to within an error threshhold given by the epsilon parameter. If this error threshhold is exceeded by an field, a warning is written to Log::file().

Parameters

in	fields defined on real-space grid
out	fields in symmetry adapted basis form
checkSymmetry	if true, check space group symmetry
epsilon	error threshhold for symmetry test

Definition at line 312 of file FieldIoReal.tpp.

References Pscf::Prdc::inspectArrays(), Pscf::Prdc::inspectFields(), and UTIL_CHECK.

◆ convertKGridToRGrid() [1/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::convertKGridToRGrid	(	DArray< RFKT > const &	in,
		DArray< RFRT > &	out ) const

Convert fields from k-grid (DFT) to real space (r-grid) format.

This function simply calls the inverse FFT for an array of fields. The inverse FFT provided by the underlying FFTW library overwrites its input, which is why field parameter "in" is passed as a non-const reference.

Parameters

in	fields in discrete Fourier format (k-grid)
out	fields defined on real-space grid (r-grid)

Definition at line 340 of file FieldIoReal.tpp.

◆ convertKGridToRGrid() [2/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::convertKGridToRGrid	(	RFKT const &	in,
		RFRT &	out ) const

Convert a field from k-grid (DFT) to real space (r-grid) format.

This function simply calls the inverse FFT for a single field. The inverse FFT provided by the underlying FFTW library overwrites its input, which is why argument "in" a non-const reference.

Parameters

in	field in discrete Fourier format (k-grid)
out	field defined on real-space grid (r-grid)

Definition at line 355 of file FieldIoReal.tpp.

◆ convertRGridToKGrid() [1/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::convertRGridToKGrid	(	DArray< RFRT > const &	in,
		DArray< RFKT > &	out ) const

Convert fields from spatial grid (r-grid) to k-grid format.

Parameters

in	fields defined on real-space grid (r-grid)
out	fields in discrete Fourier format (k-grid)

Definition at line 365 of file FieldIoReal.tpp.

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

◆ convertRGridToKGrid() [2/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::convertRGridToKGrid	(	RFRT const &	in,
		RFKT &	out ) const

Convert a field from spatial grid (r-grid) to k-grid format.

Parameters

in	field defined on real-space grid (r-grid)
out	field in discrete Fourier format (k-grid)

Definition at line 380 of file FieldIoReal.tpp.

◆ hasSymmetry() [1/2]

template<int D, class RFRT , class RFKT , class FFTT >

bool Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::hasSymmetry	(	RFKT const &	in,
		double	epsilon = 1.0e-8,
		bool	verbose = true ) const

virtual

Check if a k-grid field has the declared space group symmetry.

This function checks whether the discrete Fourier transform of a real field satisfies all the symmetries of a space group to within an error threshhold given by parameter epsilon. If the parameter verbose is true and the deviation from symmetry exceeds the error threshhold, errors are written to Log::file().

The default version is unimplemented and throws an Exception. An implementation for this function must be defined in each subclass.

Parameters

in	field in real space grid (r-grid) format
epsilon	error threshold used to test for symmetry
verbose	if true, write error to Log::file()

Returns: true if the field is symmetric, false otherwise

Definition at line 791 of file FieldIoReal.tpp.

◆ hasSymmetry() [2/2]

template<int D, class RFRT , class RFKT , class FFTT >

bool Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::hasSymmetry	(	RFRT const &	in,
		double	epsilon = 1.0e-8,
		bool	verbose = true ) const

Check if an r-grid field has the declared space group symmetry.

This function checks whether a field defined on the nodes of a regular real-space grid satisfies all the symmetries of a space group to within an error threshhold given by parameter epsilon. If parameter verbose is true and the deviation from symmetry exceeds the error threshhold, errors are written to Log::file().

Parameters

in	field in real space grid (r-grid) format
epsilon	error threshold used to test for symmetry
verbose	if true, write error to Log::file()

Returns: true if the field is symmetric, false otherwise

Definition at line 264 of file FieldIoReal.tpp.

References Pscf::Prdc::checkAllocateField(), and Pscf::Prdc::hasSymmetry().

◆ scaleFieldBasis()

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::scaleFieldBasis	(	DArray< double > &	field,
		double	factor ) const

virtual

Multiply a single field in basis format by a real scalar.

This function takes a single real periodic field and multiplies all components in place by a common real factor, thereby modifying the input.

Parameters

field	field in basis form to be rescaled
factor	factor by which to multiply every field element

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

Definition at line 798 of file FieldIoReal.tpp.

References UTIL_THROW.

◆ scaleFieldsBasis()

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::scaleFieldsBasis	(	DArray< DArray< double > > &	fields,
		double	factor ) const

Scale an array of fields in basis format by a real scalar.

This function takes an array of real periodic fields and multiplies all components in place by a common real scalar, thereby modifying the input.

Parameters

fields	array of fields in basis form to be rescaled
factor	factor by which to multiply every field element

Definition at line 538 of file FieldIoReal.tpp.

References Util::Array< Data >::capacity().

Referenced by Pscf::Rpc::System< D >::scaleFieldsBasis(), and Pscf::Rpg::System< D >::scaleFieldsBasis().

◆ scaleFieldRGrid()

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::scaleFieldRGrid	(	RFRT &	field,
		double	factor ) const

virtual

Multiply a single field in r-grid format by a real scalar.

This function takes a single real periodic field and multiplies all elements in place by a common real factor, thereby modifying the input.

Parameters

field	RField (r-space) field to be rescaled
factor	factor by which to multiply every field element

Definition at line 804 of file FieldIoReal.tpp.

References UTIL_THROW.

◆ scaleFieldsRGrid()

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::scaleFieldsRGrid	(	DArray< RFRT > &	fields,
		double	factor ) const

Scale an array of r-grid fields by a real scalar.

This function takes an array of real periodic fields and multiplies all elements in place by a common real scalar, thereby modifying the input.

Parameters

fields	array of RField (r-space) fields to be rescaled
factor	factor by which to multiply every field element

Definition at line 549 of file FieldIoReal.tpp.

Referenced by Pscf::Rpc::System< D >::scaleFieldsRGrid(), and Pscf::Rpg::System< D >::scaleFieldsRGrid().

◆ replicateUnitCell() [1/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::replicateUnitCell	(	std::ostream &	out,
		DArray< RFRT > const &	fields,
		UnitCell< D > const &	unitCell,
		IntVec< D > const &	replicas ) const

virtual

Write r-grid fields in a replicated unit cell to std::ostream.

This function takes an input array of periodic fields and outputs them within an expanded unit cell in which the original input unit cell has been replicated a specified number of times in each direction. Results are written to an std::ostream output stream.

Element i of the replicas IntVec<D> parameter contains the number of unit cell replicas along direction i.

The default version is unimplemented and throws an Exception. An implementation for this function must be defined in each subclass.

Parameters

out	output stream (i.e., output file)
fields	array of RField (r-space) fields to be replicated
unitCell	original crystallographic unit cell
replicas	number of unit cell replicas in each direction

Definition at line 810 of file FieldIoReal.tpp.

References UTIL_THROW.

◆ replicateUnitCell() [2/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::replicateUnitCell	(	std::string	filename,
		DArray< RFRT > const &	fields,
		UnitCell< D > const &	unitCell,
		IntVec< D > const &	replicas ) const

Write r-grid fields in a replicated unit cell to named file.

This function opens output file filename, writes fields within a replicated unit cell to the file, and closes the file. See documentation of the overloaded function of the same name with a std::ostream parameter, which is called internally.

Parameters

filename	output file name
fields	array of RField fields (r-space grid) needs
unitCell	original crystallographic unit cell
replicas	number of unit cell replicas in each direction

Definition at line 560 of file FieldIoReal.tpp.

◆ expandRGridDimension() [1/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::expandRGridDimension	(	std::ostream &	out,
		DArray< RFRT > const &	fields,
		UnitCell< D > const &	unitCell,
		int	d,
		DArray< int > const &	newGridDimensions ) const

virtual

Expand dimension of an array of r-grid fields, write to ostream.

This function is used for template dimension D < 3, and allows a 1D or 2D field to be expanded into a higher dimensional (2D or 3D) field in which field values are independent of the values of coordinates associated with the added dimensions. For example, it can output a lamellar computed with D=1 on a 3D grid (d=3) in a format that can be read by pscf_pc when invoked with D=3.

The default version is unimplemented and throws an Exception. An implementation for this function must be defined in each subclass.

Parameters

out	output stream (i.e., output file)
fields	input array of RField fields (r-space grid)
unitCell	original crystallographic unit cell
d	expanded dimension (greater than D)
newGridDimensions	number of grid points in added dimensions

Definition at line 821 of file FieldIoReal.tpp.

References UTIL_THROW.

◆ expandRGridDimension() [2/2]

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::expandRGridDimension	(	std::string	filename,
		DArray< RFRT > const &	fields,
		UnitCell< D > const &	unitCell,
		int	d,
		DArray< int >	newGridDimensions ) const

Expand dimensions of array of r-grid fields, write to file.

This function opens an output file with the specified filename, writes expanded fields in RField<d> real-space grid format to that file, and then closes the file. The overloaded function of the same name with a std::ostream parameter is called internally.

Parameters

filename	name of output file
fields	input array of RFRT objects (r-space grid)
unitCell	original crystallographic unit cell
d	expanded dimension (greater than D)
newGridDimensions	number of grid points in added dimensions

Definition at line 573 of file FieldIoReal.tpp.

References Pscf::Prdc::expandRGridDimension().

◆ readFieldHeader()

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::readFieldHeader	(	std::istream &	in,
		int &	nMonomer,
		UnitCell< D > &	unitCell,
		bool &	isSymmetric ) const

Reader header of field file (fortran pscf format)

This reads the common part of the header for all field file formats. This contains the dimension of space, the lattice system, a list of unit cell parameters, the space group name as an optional parameter, and the number of monomer types. The unit cell data is read into the associated UnitCell<D>, which is thus updated.

The value of "dim" in the header file must match the template parameter D, or an Exception is thrown. If the UnitCell<D> object passed to this function already contains a non-null lattice type, it must match the lattice system in the header file, or an Exception is thrown.

The isSymmetric parameter is set to true on return if a group name is found in the header. Presence of a group name parameter in the header is optional. If the header does contain a group name and a group name was declared in the parameter file (i.e., if hasGroup() is true), then these group names must match or an Exception is thrown.

If a space group was defined in the parameter file but the associated Basis object is not been initialized, this function will initialize the basis by calling Basis<D>::makeBasis via a private pointer, using the unit cell parameters found in the file header. This function thus can modify the associated Basis object as a side effect (even though this function is marked const). Because all member functions that read entire field files call this function to read the file header, the same statement about the Basis also applies to all such read functions.

Parameters

in	input stream (i.e., input file)
nMonomer	number of fields in the field file (output)
unitCell	associated crystallographic unit cell (output)
isSymmetric	Is there a group name in the header? (output)

Definition at line 592 of file FieldIoReal.tpp.

References Pscf::Prdc::UnitCellBase< D >::nParameter(), and UTIL_CHECK.

Referenced by Pscf::Rpc::RGridTrajectoryReader< D >::readHeader(), and Pscf::Rpg::RGridTrajectoryReader< D >::readHeader().

◆ writeFieldHeader()

template<int D, class RFRT , class RFKT , class FFTT >

void Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::writeFieldHeader	(	std::ostream &	out,
		int	nMonomer,
		UnitCell< D > const &	unitCell,
		bool	isSymmetric = true ) const

Write header for field file (fortran pscf format)

Parameters

out	output stream (i.e., output file)
nMonomer	number of monomer types or fields
unitCell	associated crystallographic unit cell
isSymmetric	Do the fields have a space group symmetry?

Definition at line 667 of file FieldIoReal.tpp.

Referenced by Pscf::Rpc::ConcentrationWriter< D >::writeHeader(), Pscf::Rpc::TrajectoryWriter< D >::writeHeader(), Pscf::Rpg::ConcentrationWriter< D >::writeHeader(), and Pscf::Rpg::TrajectoryWriter< D >::writeHeader().

◆ mesh()

template<int D, class RFRT , class RFKT , class FFTT >

Mesh< D > const & Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::mesh ( ) const

inlineprotected

Get spatial discretization mesh by const reference.

Definition at line 943 of file FieldIoReal.h.

References UTIL_ASSERT.

◆ fft()

template<int D, class RFRT , class RFKT , class FFTT >

FFTT const & Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::fft ( ) const

inlineprotected

Get FFT object by const reference.

Definition at line 950 of file FieldIoReal.h.

References UTIL_ASSERT.

◆ lattice()

template<int D, class RFRT , class RFKT , class FFTT >

UnitCell< D >::LatticeSystem const & Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::lattice ( ) const

inlineprotected

Get the lattice type enum value by const reference.

Definition at line 957 of file FieldIoReal.h.

References UTIL_ASSERT.

◆ hasGroup()

template<int D, class RFRT , class RFKT , class FFTT >

bool Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::hasGroup ( ) const

inlineprotected

Has a space group been declared externally ?

Definition at line 964 of file FieldIoReal.h.

References UTIL_ASSERT.

◆ groupName()

template<int D, class RFRT , class RFKT , class FFTT >

std::string const & Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::groupName ( ) const

inlineprotected

Get associated group name string by const reference.

Definition at line 971 of file FieldIoReal.h.

References UTIL_ASSERT.

◆ group()

template<int D, class RFRT , class RFKT , class FFTT >

SpaceGroup< D > const & Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::group ( ) const

inlineprotected

Get associated SpaceGroup<D> by const reference.

Definition at line 978 of file FieldIoReal.h.

References UTIL_ASSERT.

◆ basis()

template<int D, class RFRT , class RFKT , class FFTT >

Basis< D > const & Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::basis ( ) const

inlineprotected

Get the associated Basis by const reference.

Definition at line 985 of file FieldIoReal.h.

References UTIL_ASSERT.

◆ fileMaster()

template<int D, class RFRT , class RFKT , class FFTT >

FileMaster const & Pscf::Prdc::FieldIoReal< D, RFRT, RFKT, FFTT >::fileMaster ( ) const

inlineprotected

Get associated FileMaster by const reference.

Definition at line 992 of file FieldIoReal.h.

References UTIL_ASSERT.

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

Public Member Functions

Protected Member Functions

Detailed Description

Constructor & Destructor Documentation

◆ FieldIoReal()

◆ ~FieldIoReal()

Member Function Documentation

◆ associate()

◆ setFileMaster()

◆ readFieldsBasis() [1/2]

◆ readFieldsBasis() [2/2]

◆ readFieldBasis() [1/2]

◆ readFieldBasis() [2/2]

◆ writeFieldBasis() [1/2]

◆ writeFieldsBasis() [1/2]

◆ writeFieldsBasis() [2/2]

◆ writeFieldBasis() [2/2]

◆ readFieldsRGrid() [1/2]

◆ readFieldsRGrid() [2/2]

◆ readFieldsRGridData()

◆ readFieldRGrid() [1/2]

◆ readFieldRGrid() [2/2]

◆ writeFieldsRGrid() [1/2]

◆ writeFieldsRGrid() [2/2]

◆ writeFieldRGrid() [1/2]

◆ writeFieldRGrid() [2/2]

◆ readFieldsKGrid() [1/2]

◆ readFieldsKGrid() [2/2]

◆ writeFieldsKGrid() [1/2]

◆ writeFieldsKGrid() [2/2]

◆ convertBasisToKGrid() [1/2]

◆ convertBasisToKGrid() [2/2]

◆ convertKGridToBasis() [1/2]

◆ convertKGridToBasis() [2/2]

◆ convertBasisToRGrid() [1/2]

◆ convertBasisToRGrid() [2/2]

◆ convertRGridToBasis() [1/2]

◆ convertRGridToBasis() [2/2]

◆ convertKGridToRGrid() [1/2]

◆ convertKGridToRGrid() [2/2]

◆ convertRGridToKGrid() [1/2]

◆ convertRGridToKGrid() [2/2]

◆ hasSymmetry() [1/2]

◆ hasSymmetry() [2/2]

◆ scaleFieldBasis()

◆ scaleFieldsBasis()

◆ scaleFieldRGrid()

◆ scaleFieldsRGrid()

◆ replicateUnitCell() [1/2]

◆ replicateUnitCell() [2/2]

◆ expandRGridDimension() [1/2]

◆ expandRGridDimension() [2/2]

◆ readFieldHeader()

◆ writeFieldHeader()

◆ mesh()

◆ fft()

◆ lattice()

◆ hasGroup()

◆ groupName()

◆ group()

◆ basis()

◆ fileMaster()