File input/output operations for fields. More...

#include <FieldIo.h>

Inheritance diagram for Pscf::Cpc::FieldIo< D >:

Public Types
using	Base = Cp::FieldIo< D, CField<D>, FFT<D> >
	Alias for base class.

Public Member Functions
void	associate (Mesh< D > const &mesh, FFT const &fft, typename UnitCell< D >::LatticeSystem const &lattice)
	Create associations with other members of the parent Domain.
void	setFileMaster (FileMaster const &fileMaster)
	Create an association with a FileMaster.
void	readFields (std::string filename, DArray< CField< D > > &fields, UnitCell< D > &unitCell) const
	Read an array of complex fields from a named file.
void	readField (std::string filename, CField< D > &field, UnitCell< D > &unitCell) const
	Read a single field from a named file.
void	writeFields (std::string filename, DArray< CField< D > > const &fields, UnitCell< D > const &unitCell) const
	Write an array of complex fields to a named file.
void	writeField (std::string filename, CField< D > const &field, UnitCell< D > const &unitCell) const
	Write a single complex field to a named file.
void	readFieldHeader (std::istream &in, int &nMonomer, UnitCell< D > &unitCell) const
	Reader header of field file (fortran PSCF format)
void	writeFieldHeader (std::ostream &out, int nMonomer, UnitCell< D > const &unitCell) const
	Write header for field file (fortran pscf format).
Mesh< D > const &	mesh () const
	Get spatial discretization mesh by const reference.
FileMaster const &	fileMaster () const
	Get associated FileMaster by const reference.
Read fields from file
void	readFields (std::istream &in, DArray< CField< D > > &fields, UnitCell< D > &unitCell) const override
	Read multiple complex-valued fields from an input stream.
void	readFieldsData (std::istream &in, DArray< CField< D > > &fields, int nMonomer) const override
	Read data for multiple complex fields, with no header section.
void	readField (std::istream &in, CField< D > &field, UnitCell< D > &unitCell) const override
	Read a single CField (field on an r-space grid) from a stream.
void	readFieldsRGrid (std::istream &in, DArray< CField< D > > &fields, UnitCell< D > &unitCell) const
	Read multiple real value field in r-grid format.
Write fields to file
void	writeFields (std::ostream &out, DArray< CField< D > > const &fields, UnitCell< D > const &unitCell, bool writeHeader=true, bool writeMeshSize=true) const override
	Write array of CField objects (fields on r-space grid) to a stream.
void	writeField (std::ostream &out, CField< D > const &field, UnitCell< D > const &unitCell, bool writeHeader=true) const override
	Write a single CField (field on an r-space grid) to a stream.
Public Member Functions inherited from Pscf::Cp::FieldIo< D, CField< D >, FFT< D > >
	FieldIo ()
	Constructor.
virtual	~FieldIo ()
	Destructor.
void	associate (Mesh< D > const &mesh, FFT const &fft, typename UnitCell< D >::LatticeSystem const &lattice)
	Create associations with other members of the parent Domain.
void	setFileMaster (FileMaster const &fileMaster)
	Create an association with a FileMaster.
void	setNMonomer (int nMonomer)
	Set the number of monomer types.
void	readFields (std::string filename, DArray< CField< D > > &fields, UnitCell< D > &unitCell) const
	Read an array of complex fields from a named file.
void	readField (std::string filename, CField< D > &field, UnitCell< D > &unitCell) const
	Read a single field from a named file.
void	writeFields (std::string filename, DArray< CField< D > > const &fields, UnitCell< D > const &unitCell) const
	Write an array of complex fields to a named file.
void	writeField (std::string filename, CField< D > const &field, UnitCell< D > const &unitCell) const
	Write a single complex field to a named file.
void	convertRGridToKGrid (DArray< CField< D > > const &in, DArray< CField< D > > &out) const
	Fourier transform array of fields from r-grid to k-grid format.
void	convertRGridToKGrid (std::string const &inFileName, std::string const &outFileName) const
	Fourier transform a field file from r-grid to k-grid format.
void	convertKGridToRGrid (DArray< CField< D > > const &in, DArray< CField< D > > &out) const
	Fourier transform an array of fields from k-grid to r-grid format.
void	convertKGridToRGrid (std::string const &inFileName, std::string const &outFileName) const
	Transform a field file from Fourier (k-grid) to r-grid format.
void	readFieldHeader (std::istream &in, int &nMonomer, UnitCell< D > &unitCell) const
	Reader header of field file (fortran PSCF format)
void	writeFieldHeader (std::ostream &out, int nMonomer, UnitCell< D > const &unitCell) const
	Write header for field file (fortran pscf format).
Mesh< D > const &	mesh () const
	Get spatial discretization mesh by const reference.
FileMaster const &	fileMaster () const
	Get associated FileMaster by const reference.

Protected Member Functions
UnitCell< D >::LatticeSystem const &	lattice () const
	Get the lattice type enum value by const reference.
FFT const &	fft () const
	Get FFT object by const reference.
Protected Member Functions inherited from Pscf::Cp::FieldIo< D, CField< D >, FFT< D > >
UnitCell< D >::LatticeSystem const &	lattice () const
	Get the lattice type enum value by const reference.
FFT const &	fft () const
	Get FFT object by const reference.
void	checkAllocate () const
	Check if r-grid workspace is allocated, allocate if necessary.

Detailed Description

template<int D>
class Pscf::Cpc::FieldIo< D >

File input/output operations for fields.

Please refer to the documentation of the base class template Cp::FieldIo for complete API documentation. The public interface of this class is identical to that of the base class.

This class template is derived from a partial specialization of the template Cp::FieldIo<D, CFT, FFT> using classes CFT = CField<D> and FFT = FFT<D> that are all defined in the Prdc::Cpu subspace, and that all use conventional CPU hardware. An analogous class template named Rpg::FieldIo that is defined in the Pscf::Rpg namespace instead uses a GPU.

The member functions defined in this class are all implementations of pure virtual functions declared in the base class, Cp::FieldIo. These are all functions for which different implementations are required for the CPU and GPU variants, usually because the GPU implementation requires data transfer between host and device.

Definition at line 66 of file cpc/field/FieldIo.h.

Member Typedef Documentation

◆ Base

template<int D>

using Pscf::Cpc::FieldIo< D >::Base = Cp::FieldIo< D, CField<D>, FFT<D> >

Alias for base class.

Definition at line 189 of file cpc/field/FieldIo.h.

Member Function Documentation

◆ readFields() [1/2]

template<int D>

void Pscf::Cpc::FieldIo< D >::readFields	(	std::istream &	in,
		DArray< CField< D > > &	fields,
		UnitCell< D > &	unitCell ) const

overridevirtual

Read multiple complex-valued fields from an input stream.

See documentation of analogous function in Cp::FieldIo.

Parameters

in	input file stream
fields	array of complex fields
unitCell	associated crystallographic unit cell

Implements Pscf::Cp::FieldIo< D, CField< D >, FFT< D > >.

Definition at line 36 of file cpc/field/FieldIo.tpp.

References Pscf::Prdc::checkAllocateFields(), mesh(), Pscf::Prdc::readCFieldsData(), Pscf::Prdc::readFieldHeader(), and Pscf::Prdc::readMeshDimensions().

◆ readFieldsData()

template<int D>

void Pscf::Cpc::FieldIo< D >::readFieldsData	(	std::istream &	in,
		DArray< CField< D > > &	fields,
		int	nMonomer ) const

overridevirtual

Read data for multiple complex fields, with no header section.

See documentation of analogous function in Cp::FieldIo.

Parameters

in	input file stream
fields	array of complex fields
nMonomer	number of monomer types

Implements Pscf::Cp::FieldIo< D, CField< D >, FFT< D > >.

Definition at line 57 of file cpc/field/FieldIo.tpp.

References Pscf::Prdc::checkAllocateFields(), mesh(), and Pscf::Prdc::readCFieldsData().

◆ readField() [1/2]

template<int D>

void Pscf::Cpc::FieldIo< D >::readField	(	std::istream &	in,
		CField< D > &	field,
		UnitCell< D > &	unitCell ) const

overridevirtual

Read a single CField (field on an r-space grid) from a stream.

See documentation of analogous function in Cp::FieldIo.

Parameters

in	input file stream
field	fields defined on r-space grid
unitCell	associated crystallographic unit cell

Implements Pscf::Cp::FieldIo< D, CField< D >, FFT< D > >.

Definition at line 71 of file cpc/field/FieldIo.tpp.

References Pscf::Prdc::checkAllocateField(), mesh(), Pscf::Prdc::readCFieldData(), Pscf::Prdc::readFieldHeader(), Pscf::Prdc::readMeshDimensions(), and UTIL_CHECK.

◆ readFieldsRGrid()

template<int D>

void Pscf::Cpc::FieldIo< D >::readFieldsRGrid	(	std::istream &	in,
		DArray< CField< D > > &	fields,
		UnitCell< D > &	unitCell ) const

Read multiple real value field in r-grid format.

This function is designed to read a real-valued field file written in the the r-grid file format used by the programs pscf_rpc and pscf_rpg, but stores data for each field in a CField<D> container designed for complex-valued fields. On return, each field value in this container is a complex number with a zero imaginary part and a real part equal to the value given in the field file for the specified monomer type and grid node.

Parameters

in	input file stream
fields	array of fields defined on grid (out)
unitCell	associated crystallographic unit cell (out)

Definition at line 93 of file cpc/field/FieldIo.tpp.

References Pscf::Prdc::checkAllocateFields(), mesh(), Pscf::Prdc::readFieldHeader(), Pscf::Prdc::readMeshDimensions(), and Pscf::Prdc::readRGridData().

◆ writeFields() [1/2]

template<int D>

void Pscf::Cpc::FieldIo< D >::writeFields	(	std::ostream &	out,
		DArray< CField< D > > const &	fields,
		UnitCell< D > const &	unitCell,
		bool	writeHeader = true,
		bool	writeMeshSize = true ) const

overridevirtual

Write array of CField objects (fields on r-space grid) to a stream.

See documentation of analogous function in Cp::FieldIo.

Parameters

out	output stream (i.e., output file)
fields	array of CField objects (fields on r-space grid)
unitCell	associated crystallographic unit cell
writeHeader	flag to write file header if true
writeMeshSize	Should mesh size be written in header?

Implements Pscf::Cp::FieldIo< D, CField< D >, FFT< D > >.

Definition at line 114 of file cpc/field/FieldIo.tpp.

References Pscf::Prdc::inspectFields(), Pscf::Prdc::writeCFieldsData(), Pscf::Prdc::writeFieldHeader(), and Pscf::Prdc::writeMeshDimensions().

◆ writeField() [1/2]

template<int D>

void Pscf::Cpc::FieldIo< D >::writeField	(	std::ostream &	out,
		CField< D > const &	field,
		UnitCell< D > const &	unitCell,
		bool	writeHeader = true ) const

overridevirtual

Write a single CField (field on an r-space grid) to a stream.

See documentation of analogous function in Cp::FieldIo.

Parameters

out	output stream
field	field defined on r-space grid
unitCell	associated crystallographic unit cell
writeHeader	Should a file header be written?

Implements Pscf::Cp::FieldIo< D, CField< D >, FFT< D > >.

Definition at line 147 of file cpc/field/FieldIo.tpp.

References Pscf::Prdc::Cpu::CField< D >::meshDimensions(), Pscf::Prdc::writeCFieldData(), Pscf::Prdc::writeFieldHeader(), and Pscf::Prdc::writeMeshDimensions().

◆ associate()

template<int D>

void Pscf::Cp::FieldIo< D, CField< D >, FFT >::associate	(	Mesh< D > const &	mesh,
		FFT const &	fft,
		typename UnitCell< D >::LatticeSystem const &	lattice )

Create associations with other members of the parent Domain.

This function may be called within the constructor of the Domain object, since addresses of other members of the Domain are known at this point.

Parameters

mesh	associated spatial discretization Mesh<D>
fft	associated FFT object for fast transforms
lattice	lattice system type (enumeration value)

◆ setFileMaster()

template<int D>

void Pscf::Cp::FieldIo< D, CField< D >, FFT >::setFileMaster ( FileMaster const & fileMaster )

Create an association with a FileMaster.

The FileMaster is used to open and close files in all member functions that take file name arguments and that open and close files. This allows prefixes for input and output files (if any) to be automatically prepended to file names.

Parameters

fileMaster associated FileMaster (for file paths)

◆ readFields() [2/2]

template<int D>

void Pscf::Cp::FieldIo< D, CField< D >, FFT >::readFields	(	std::string	filename,
		DArray< CField< D > > &	fields,
		UnitCell< D > &	unitCell ) const

Read an array of complex fields from a named file.

This function opens an input file with the specified filename, reads fields in real-space grid format from that file, and then closes the file. The overloaded readFieldsRGrid member function that takes a std::istream& argument is called to read the file.

Parameters

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

◆ readField() [2/2]

template<int D>

void Pscf::Cp::FieldIo< D, CField< D >, FFT >::readField	(	std::string	filename,
		CField< D > &	field,
		UnitCell< D > &	unitCell ) const

Read a single field from a named file.

This function opens an input file with the specified filename, reads a complex field from that file, and then closes the file. The overloaded readField member function that takes a std::istream& argument is called internally to read the file.

Parameters

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

◆ writeFields() [2/2]

template<int D>

void Pscf::Cp::FieldIo< D, CField< D >, FFT >::writeFields	(	std::string	filename,
		DArray< CField< D > > const &	fields,
		UnitCell< D > const &	unitCell ) const

Write an array of complex fields to a named file.

This function opens a file, writes field file header and data to the file, and closes the file. The overloaded writeFieldsGrid member function that takes a std::ostream& argument is called internally with writeHeader == true to write the data.

Parameters

filename	name of output file
fields	array of CFT objects (fields on a grid)
unitCell	associated crystallographic unit cell

◆ writeField() [2/2]

template<int D>

void Pscf::Cp::FieldIo< D, CField< D >, FFT >::writeField	(	std::string	filename,
		CField< D > const &	field,
		UnitCell< D > const &	unitCell ) const

Write a single complex field to a named file.

This function opens a file, writes the header and data for a single field to the file, and closes that file. The overloaded writeFieldGrid member function that takes a std::ostream& argument is called internally with writeHeader == true to write the file.

Parameters

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

◆ readFieldHeader()

template<int D>

void Pscf::Cp::FieldIo< D, CField< D >, FFT >::readFieldHeader	(	std::istream &	in,
		int &	nMonomer,
		UnitCell< D > &	unitCell ) const

Reader header of field file (fortran PSCF format)

This reads the common part of the header for all PSCF 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 used to update a UnitCell<D> that is passed as a parameter by non-const reference.

On return, parameter nMonomer contains the number of monomer types declared in the field file header. This function does not require the number of monomers declared in the field file header to match the value of nMonomer set by the setNMonomer member function.

Consistency checks (Exceptions thrown on failure):

The value of "dim" in the header file must match the template parameter D. 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.

Parameters

in	input stream (i.e., file)
nMonomer	number of monomer types in the header (out)
unitCell	associated crystallographic unit cell (out)

◆ writeFieldHeader()

template<int D>

void Pscf::Cp::FieldIo< D, CField< D >, FFT >::writeFieldHeader	(	std::ostream &	out,
		int	nMonomer,
		UnitCell< D > const &	unitCell ) const

Write header for field file (fortran pscf format).

Parameters

out	output stream (i.e., file)
nMonomer	number of monomer types or fields
unitCell	associated crystallographic unit cell

◆ mesh()

template<int D>

Mesh< D > const & Pscf::Cp::FieldIo< D, CField< D >, FFT >::mesh ( ) const

inline

Get spatial discretization mesh by const reference.

Definition at line 421 of file cp/field/FieldIo.h.

Referenced by readField(), readFields(), readFieldsData(), and readFieldsRGrid().

◆ fileMaster()

template<int D>

FileMaster const & Pscf::Cp::FieldIo< D, CField< D >, FFT >::fileMaster ( ) const

inline

Get associated FileMaster by const reference.

Definition at line 430 of file cp/field/FieldIo.h.

◆ lattice()

template<int D>

UnitCell< D >::LatticeSystem const & Pscf::Cp::FieldIo< D, CField< D >, FFT >::lattice ( ) const

inlineprotected

Get the lattice type enum value by const reference.

Definition at line 443 of file cp/field/FieldIo.h.

◆ fft()

template<int D>

FFT const & Pscf::Cp::FieldIo< D, CField< D >, FFT >::fft ( ) const

inlineprotected

Get FFT object by const reference.

Definition at line 452 of file cp/field/FieldIo.h.

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

Public Types

Public Member Functions

Protected Member Functions

Detailed Description

Member Typedef Documentation

◆ Base

Member Function Documentation

◆ readFields() [1/2]

◆ readFieldsData()

◆ readField() [1/2]

◆ readFieldsRGrid()

◆ writeFields() [1/2]

◆ writeField() [1/2]

◆ associate()

◆ setFileMaster()

◆ readFields() [2/2]

◆ readField() [2/2]

◆ writeFields() [2/2]

◆ writeField() [2/2]

◆ readFieldHeader()

◆ writeFieldHeader()

◆ mesh()

◆ fileMaster()

◆ lattice()

◆ fft()