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

#include <CFieldContainer.h>

Inheritance diagram for Pscf::Rpc::CFieldContainer< D >:

Public Types
typedef CFieldsReal< D, RField< D >, FieldIo< D > >	Base
	Alias for base class.

Public Member Functions
void	setFieldIo (FieldIo< D > const &fieldIo)
	Create association with FIT (store pointer).
void	setNMonomer (int nMonomer)
	Set stored value of nMonomer.
void	setWriteUnitCell (UnitCell< D > const &cell)
	Set unit cell used when writing field files.
void	allocateRGrid (IntVec< D > const &dimensions)
	Allocate memory for fields in rgrid format.
void	allocateBasis (int nBasis)
	Allocate or re-allocate memory for fields in basis format.
void	allocate (int nMonomer, int nBasis, IntVec< D > const &dimensions)
	Allocate memory for both r-grid and basis field formats.
DArray< DArray< double > > &	basis ()
	Get array of all fields in basis format (non-const).
DArray< DArray< double > > const &	basis () const
	Get array of all fields in basis format (const)
DArray< double > &	basis (int monomerId)
	Get the field for one monomer type in basis format (non-const).
DArray< double > const &	basis (int monomerId) const
	Get the field for one monomer type in basis format (const)
DArray< RField< D > > &	rgrid ()
	Get array of all fields in r-grid format (non-const).
DArray< RField< D > > const &	rgrid () const
	Get array of all fields in r-grid format (const).
RField< D > &	rgrid (int monomerId)
	Get field for one monomer type in r-grid format (non-const)
RField< D > const &	rgrid (int monomerId) const
	Get field for one monomer type in r-grid format (const).
bool	isAllocatedRGrid () const
	Has memory been allocated for fields in r-grid format?
bool	isAllocatedBasis () const
	Has memory been allocated for fields in basis format?
bool	hasData () const
	Does this container have up-to-date fields?
bool	isSymmetric () const
	Are the fields invariant under elements of the space group?
void	setHasData (bool hasData)
	Set the hasData flag.
void	setIsSymmetric (bool isSymmetric)
	Set the isSymmetric flag.
Public Member Functions inherited from Pscf::Prdc::CFieldsReal< D, RField< D >, FieldIo< D > >
	CFieldsReal ()
	Constructor.
	~CFieldsReal ()
	Destructor.
void	setFieldIo (FieldIo< D > const &fieldIo)
	Create association with FIT (store pointer).
void	setWriteUnitCell (UnitCell< D > const &cell)
	Set unit cell used when writing field files.
void	setNMonomer (int nMonomer)
	Set stored value of nMonomer.
void	allocateRGrid (IntVec< D > const &dimensions)
	Allocate memory for fields in rgrid format.
void	allocateBasis (int nBasis)
	Allocate or re-allocate memory for fields in basis format.
void	allocate (int nMonomer, int nBasis, IntVec< D > const &dimensions)
	Allocate memory for both r-grid and basis field formats.
DArray< DArray< double > > &	basis ()
	Get array of all fields in basis format (non-const).
DArray< DArray< double > > const &	basis () const
	Get array of all fields in basis format (const)
DArray< double > &	basis (int monomerId)
	Get the field for one monomer type in basis format (non-const).
DArray< double > const &	basis (int monomerId) const
	Get the field for one monomer type in basis format (const)
DArray< RField< D > > &	rgrid ()
	Get array of all fields in r-grid format (non-const).
DArray< RField< D > > const &	rgrid () const
	Get array of all fields in r-grid format (const).
RField< D > &	rgrid (int monomerId)
	Get field for one monomer type in r-grid format (non-const)
RField< D > const &	rgrid (int monomerId) const
	Get field for one monomer type in r-grid format (const).
void	writeBasis (std::ostream &out) const
	Write fields to an input stream in symmetrized basis format.
void	writeBasis (std::string filename) const
	Write fields to a named file, in symmetrized basis format.
void	writeRGrid (std::ostream &out) const
	Writes fields to an input stream in real-space (r-grid) format.
void	writeRGrid (std::string filename) const
	Writes fields to a named file in real-space (r-grid) format.
bool	isAllocatedRGrid () const
	Has memory been allocated for fields in r-grid format?
bool	isAllocatedBasis () const
	Has memory been allocated for fields in basis format?
bool	hasData () const
	Does this container have up-to-date fields?
bool	isSymmetric () const
	Are the fields invariant under elements of the space group?
void	setHasData (bool hasData)
	Set the hasData flag.
void	setIsSymmetric (bool isSymmetric)
	Set the isSymmetric flag.

Protected Member Functions
FieldIo< D > const &	fieldIo () const
	Get associated FieldIo object (const reference).
Protected Member Functions inherited from Pscf::Prdc::CFieldsReal< D, RField< D >, FieldIo< D > >
FieldIo< D > const &	fieldIo () const
	Get associated FieldIo object (const reference).

Detailed Description

template<int D>
class Pscf::Rpc::CFieldContainer< D >

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

This class is simply a named partial specialization of the base class template Pscf::Prdc::CFieldsReal, designed for use on CPU hardware. Please see documentation of the base class for API documentation.

Definition at line 33 of file rpc/field/CFieldContainer.h.

Member Typedef Documentation

◆ Base

template<int D>

typedef CFieldsReal<D, RField<D>, FieldIo<D> > Pscf::Rpc::CFieldContainer< D >::Base

Alias for base class.

Definition at line 39 of file rpc/field/CFieldContainer.h.

Member Function Documentation

◆ setFieldIo()

template<int D>

void Pscf::Prdc::CFieldsReal< D, RField< D >, FieldIo< D > >::setFieldIo ( FieldIo< D > const & fieldIo )

Create association with FIT (store pointer).

Parameters

fieldIo associated FIT (FieldIo) object

◆ setNMonomer()

template<int D>

void Pscf::Prdc::CFieldsReal< D, RField< D >, FieldIo< D > >::setNMonomer ( int nMonomer )

Set stored value of nMonomer.

This function may only be called once. The value of nMonomer must be positive.

Parameters

nMonomer number of monomer types.

◆ setWriteUnitCell()

template<int D>

void Pscf::Prdc::CFieldsReal< D, RField< D >, FieldIo< D > >::setWriteUnitCell ( UnitCell< D > const & cell )

Set unit cell used when writing field files.

This function creates a stored pointer to a UnitCell<D> that is is used by the writeBasis and writeRGrid functions, which each write the unit cell parameters from in this object to a field file header. This function may only be called once.

Parameters

cell	unit cell that is used by writeBasis and writeRGrid.

◆ allocateRGrid()

template<int D>

void Pscf::Prdc::CFieldsReal< D, RField< D >, FieldIo< D > >::allocateRGrid ( IntVec< D > const & dimensions )

Allocate memory for fields in rgrid format.

This function may only be called once.

Parameters

dimensions dimensions of spatial mesh

◆ allocateBasis()

template<int D>

void Pscf::Prdc::CFieldsReal< D, RField< D >, FieldIo< D > >::allocateBasis ( int nBasis )

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

This function may only be called once.

Parameters

nBasis number of basis functions

◆ allocate()

template<int D>

void Pscf::Prdc::CFieldsReal< D, RField< D >, FieldIo< D > >::allocate	(	int	nMonomer,
		int	nBasis,
		IntVec< D > const &	dimensions )

Allocate memory for both r-grid and basis field formats.

This function may only be called once.

Parameters

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

◆ basis() [1/4]

template<int D>

DArray< DArray< double > > & Pscf::Prdc::CFieldsReal< D, RField< D >, FieldIo< D > >::basis ( )

Get array of all fields in basis format (non-const).

◆ basis() [2/4]

template<int D>

DArray< DArray< double > > const & Pscf::Prdc::CFieldsReal< D, RField< D >, FieldIo< D > >::basis ( ) const

Get array of all fields in basis format (const)

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

◆ basis() [3/4]

template<int D>

DArray< double > & Pscf::Prdc::CFieldsReal< D, RField< D >, FieldIo< D > >::basis ( int monomerId )

Get the field for one monomer type in basis format (non-const).

Parameters

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

◆ basis() [4/4]

template<int D>

DArray< double > const & Pscf::Prdc::CFieldsReal< D, RField< D >, FieldIo< D > >::basis ( int monomerId ) const

Get the field for one monomer type in basis format (const)

Parameters

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

◆ rgrid() [1/4]

template<int D>

DArray< RField< D > > & Pscf::Prdc::CFieldsReal< D, RField< D >, FieldIo< D > >::rgrid ( )

Get array of all fields in r-grid format (non-const).

◆ rgrid() [2/4]

template<int D>

DArray< RField< D > > const & Pscf::Prdc::CFieldsReal< D, RField< D >, FieldIo< D > >::rgrid ( ) const

Get array of all fields in r-grid format (const).

◆ rgrid() [3/4]

template<int D>

RField< D > & Pscf::Prdc::CFieldsReal< D, RField< D >, FieldIo< D > >::rgrid ( int monomerId )

Get field for one monomer type in r-grid format (non-const)

Parameters

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

◆ rgrid() [4/4]

template<int D>

RField< D > const & Pscf::Prdc::CFieldsReal< D, RField< D >, FieldIo< D > >::rgrid ( int monomerId ) const

Get field for one monomer type in r-grid format (const).

Parameters

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

◆ isAllocatedRGrid()

template<int D>

bool Pscf::Prdc::CFieldsReal< D, RField< D >, FieldIo< D > >::isAllocatedRGrid ( ) const

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

◆ isAllocatedBasis()

template<int D>

bool Pscf::Prdc::CFieldsReal< D, RField< D >, FieldIo< D > >::isAllocatedBasis ( ) const

Has memory been allocated for fields in basis format?

◆ hasData()

template<int D>

bool Pscf::Prdc::CFieldsReal< D, RField< D >, FieldIo< D > >::hasData ( ) const

Does this container have up-to-date fields?

◆ isSymmetric()

template<int D>

bool Pscf::Prdc::CFieldsReal< D, RField< D >, FieldIo< D > >::isSymmetric ( ) const

Are the fields invariant under elements of the space group?

◆ setHasData()

template<int D>

void Pscf::Prdc::CFieldsReal< D, RField< D >, FieldIo< D > >::setHasData ( bool hasData )

Set the hasData flag.

This should be set true when fields are set to those computed from the current w fields, and false when any input to that calculation changes.

◆ setIsSymmetric()

template<int D>

void Pscf::Prdc::CFieldsReal< D, RField< D >, FieldIo< D > >::setIsSymmetric ( bool isSymmetric )

Set the isSymmetric flag.

This should be set true if and only if the fields are known to have been computed from symmetric w fields, and the basis representation exists.

◆ fieldIo()

template<int D>

FieldIo< D > const & Pscf::Prdc::CFieldsReal< D, RField< D >, FieldIo< D > >::fieldIo ( ) const

protected

Get associated FieldIo object (const reference).

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

rpc/field/CFieldContainer.h

Public Types

Public Member Functions

Protected Member Functions

Detailed Description

Member Typedef Documentation

◆ Base

Member Function Documentation

◆ setFieldIo()

◆ setNMonomer()

◆ setWriteUnitCell()

◆ allocateRGrid()

◆ allocateBasis()

◆ allocate()

◆ basis() [1/4]

◆ basis() [2/4]

◆ basis() [3/4]

◆ basis() [4/4]

◆ rgrid() [1/4]

◆ rgrid() [2/4]

◆ rgrid() [3/4]

◆ rgrid() [4/4]

◆ isAllocatedRGrid()

◆ isAllocatedBasis()

◆ hasData()

◆ isSymmetric()

◆ setHasData()

◆ setIsSymmetric()

◆ fieldIo()