Abstract base for periodic output and/or analysis actions. More...

#include <Analyzer.h>

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

Public Member Functions
	Analyzer ()
	Default constructor.

virtual	~Analyzer ()
	Destructor.

virtual void	readParameters (std::istream &in)
	Read parameters from archive.

virtual void	setup ()
	Complete any required initialization.

virtual void	sample (long iStep)=0
	Calculate, analyze and/or output a physical quantity.

virtual void	output ()
	Output any results at the end of the simulation.

int	interval () const
	Get interval value.

bool	isAtInterval (long counter) const
	Return true iff counter is a multiple of the interval.

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 ?

void	setIoCommunicator (MPI::Intracomm &communicator)
	Set the communicator.

void	clearCommunicator ()
	Clear (nullify) the communicator.

bool	hasIoCommunicator () const
	Does this object have an associated MPI communicator?

MPI::Intracomm &	ioCommunicator () const
	Get the MPI communicator by reference.

Static Public Member Functions
static void	initStatic ()
	Define and initialize baseInterval.

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.

Static Public Attributes
static long	baseInterval
	The interval for an Analyzer must be a multiple of baseInterval.

Protected Member Functions
void	setFileMaster (FileMaster &fileMaster)
	Set the FileMaster to use to open files.

void	readInterval (std::istream &in)
	Optionally read interval from file, with error checking.

void	readOutputFileName (std::istream &in)
	Read outputFileName from file.

FileMaster &	fileMaster ()
	Get the FileMaster by reference.

const std::string &	outputFileName () const
	Return outputFileName string.

std::string	outputFileName (std::string suffix) const
	Return outputFileName string with added suffix.

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.

Protected Member Functions inherited from Util::ParamComposite
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.

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.

Detailed Description

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

Abstract base for periodic output and/or analysis actions.

The periodic action associated with an Analyzer can involve retrieval or computation of a physical property value, adding it to statistical accumulator, and/or outputting it to file. This periodic action must be implemented by the pure virtual sample() method.

The sample() method should take the desired action only when the simulation step index is an integer multiple of the associated interval parameter, and should return immediately otherwise. The interval of each Analyzer must be a positive integer that is a multiple of the static member Analyzer::baseInterval, which is set to 1 by default.

Definition at line 34 of file rpc/fts/analyzer/Analyzer.h.

Constructor & Destructor Documentation

◆ Analyzer()

template<int D>

Pscf::Rpc::Analyzer< D >::Analyzer ( )

Default constructor.

Definition at line 23 of file rpc/fts/analyzer/Analyzer.tpp.

◆ ~Analyzer()

template<int D>

Pscf::Rpc::Analyzer< D >::~Analyzer ( )

virtual

Destructor.

Definition at line 34 of file rpc/fts/analyzer/Analyzer.tpp.

Member Function Documentation

◆ readParameters()

template<int D>

void Pscf::Rpc::Analyzer< D >::readParameters ( std::istream & in )

virtual

Read parameters from archive.

Default implementation, reads interval and outputFileName.

Parameters

in	input parameter stream

Reimplemented from Util::ParamComposite.

Reimplemented in Pscf::Rpc::AverageAnalyzer< D >, Pscf::Rpc::AverageListAnalyzer< D >, Pscf::Rpc::BinaryStructureFactorGrid< D >, Pscf::Rpc::ConcentrationWriter< D >, Pscf::Rpc::HamiltonianAnalyzer< D >, Pscf::Rpc::StepLogger< D >, and Pscf::Rpc::TrajectoryWriter< D >.

Definition at line 41 of file rpc/fts/analyzer/Analyzer.tpp.

Referenced by Pscf::Rpc::AverageAnalyzer< D >::readParameters(), Pscf::Rpc::AverageListAnalyzer< D >::readParameters(), Pscf::Rpc::ConcentrationWriter< D >::readParameters(), and Pscf::Rpc::TrajectoryWriter< D >::readParameters().

◆ setup()

template<int D>

virtual void Pscf::Rpc::Analyzer< D >::setup ( )

inlinevirtual

Complete any required initialization.

This method must be called just before the beginning of the main simulation loop, after an initial configuration is known. It may be used to complete any initialization that cannot be completed in the readParam method, because knowledge of the configuration is needed.

The default implementation is an empty function.

Reimplemented in Pscf::Rpc::AverageAnalyzer< D >, Pscf::Rpc::AverageListAnalyzer< D >, Pscf::Rpc::BinaryStructureFactorGrid< D >, Pscf::Rpc::ConcentrationWriter< D >, Pscf::Rpc::FourthOrderParameter< D >, Pscf::Rpc::MaxOrderParameter< D >, and Pscf::Rpc::TrajectoryWriter< D >.

Definition at line 71 of file rpc/fts/analyzer/Analyzer.h.

◆ sample()

template<int D>

virtual void Pscf::Rpc::Analyzer< D >::sample ( long iStep )

pure virtual

Calculate, analyze and/or output a physical quantity.

Take an action if iStep is a multiple of interval. If iStep is not a multiple of interval, this method should do nothing and return immediately.

Parameters

iStep current simulation step index.

Implemented in Pscf::Rpc::AverageAnalyzer< D >, Pscf::Rpc::AverageListAnalyzer< D >, Pscf::Rpc::BinaryStructureFactorGrid< D >, Pscf::Rpc::ConcentrationWriter< D >, Pscf::Rpc::StepLogger< D >, and Pscf::Rpc::TrajectoryWriter< D >.

◆ output()

template<int D>

virtual void Pscf::Rpc::Analyzer< D >::output ( )

inlinevirtual

Output any results at the end of the simulation.

The default implementation is an empty function.

Reimplemented in Pscf::Rpc::AverageAnalyzer< D >, Pscf::Rpc::AverageListAnalyzer< D >, Pscf::Rpc::BinaryStructureFactorGrid< D >, Pscf::Rpc::ConcentrationWriter< D >, and Pscf::Rpc::TrajectoryWriter< D >.

Definition at line 90 of file rpc/fts/analyzer/Analyzer.h.

◆ interval()

template<int D>

int Pscf::Rpc::Analyzer< D >::interval ( ) const

inline

Get interval value.

Definition at line 183 of file rpc/fts/analyzer/Analyzer.h.

◆ isAtInterval()

template<int D>

bool Pscf::Rpc::Analyzer< D >::isAtInterval ( long counter ) const

inline

Return true iff counter is a multiple of the interval.

Parameters

counter simulation step counter

Definition at line 190 of file rpc/fts/analyzer/Analyzer.h.

◆ initStatic()

template<int D>

void Pscf::Rpc::Analyzer< D >::initStatic ( )

static

Define and initialize baseInterval.

Definition at line 16 of file rpc/fts/analyzer/Analyzer.tpp.

◆ setFileMaster()

template<int D>

void Pscf::Rpc::Analyzer< D >::setFileMaster ( FileMaster & fileMaster )

protected

Set the FileMaster to use to open files.

Definition at line 85 of file rpc/fts/analyzer/Analyzer.tpp.

◆ readInterval()

template<int D>

void Pscf::Rpc::Analyzer< D >::readInterval ( std::istream & in )

protected

Optionally read interval from file, with error checking.

If no interval parameter is present, the interval is set to 1 by default. The default thus calls the sample function after every simulation step.

Parameters

in	input parameter file stream

Definition at line 51 of file rpc/fts/analyzer/Analyzer.tpp.

References UTIL_THROW.

Referenced by Pscf::Rpc::StepLogger< D >::readParameters().

◆ readOutputFileName()

template<int D>

void Pscf::Rpc::Analyzer< D >::readOutputFileName ( std::istream & in )

protected

Read outputFileName from file.

Parameters

in	input parameter file stream.

Definition at line 78 of file rpc/fts/analyzer/Analyzer.tpp.

◆ fileMaster()

template<int D>

FileMaster & Pscf::Rpc::Analyzer< D >::fileMaster ( )

protected

Get the FileMaster by reference.

This can be used to open multiple output files.

Definition at line 92 of file rpc/fts/analyzer/Analyzer.tpp.

◆ outputFileName() [1/2]

template<int D>

const std::string & Pscf::Rpc::Analyzer< D >::outputFileName ( ) const

inlineprotected

Return outputFileName string.

Definition at line 197 of file rpc/fts/analyzer/Analyzer.h.

◆ outputFileName() [2/2]

template<int D>

std::string Pscf::Rpc::Analyzer< D >::outputFileName ( std::string suffix ) const

protected

Return outputFileName string with added suffix.

Parameters

suffix suffix that is appended to base outputFileName

Definition at line 103 of file rpc/fts/analyzer/Analyzer.tpp.

◆ read()

template<int D>

template<typename Type >

ScalarParam< Type > & Util::ParamComposite::read	(	std::istream &	in,
		const char *	label,
		Type &	value )

protected

Add and read a new required ScalarParam < Type > object.

This is equivalent to ScalarParam<Type>(in, label, value, true).

Parameters

in	input stream for reading
label	Label string
value	reference to new ScalarParam< Type >

Definition at line 305 of file ParamComposite.h.

Referenced by pscfpp.command.Script::__init__(), pscfpp.field.Field::__init__(), pscfpp.output.Thermo::__init__(), pscfpp.param.Array::__init__(), pscfpp.param.Composite::__init__(), and pscfpp.param.Matrix::__init__().

◆ readOptional()

template<int D>

template<typename Type >

ScalarParam< Type > & Util::ParamComposite::readOptional	(	std::istream &	in,
		const char *	label,
		Type &	value )

inlineprotected

Add and read a new optional ScalarParam < Type > object.

This is equivalent to ScalarParam<Type>(in, label, value, false).

Parameters

in	input stream for reading
label	Label string
value	reference to new ScalarParam< Type >

Definition at line 319 of file ParamComposite.h.

Member Data Documentation

◆ baseInterval

template<int D>

long Pscf::Rpc::Analyzer< D >::baseInterval

static

The interval for an Analyzer must be a multiple of baseInterval.

Definition at line 110 of file rpc/fts/analyzer/Analyzer.h.

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

Public Member Functions

Static Public Member Functions

Static Public Attributes

Protected Member Functions

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ Analyzer()

◆ ~Analyzer()

Member Function Documentation

◆ readParameters()

◆ setup()

◆ sample()

◆ output()

◆ interval()

◆ isAtInterval()

◆ initStatic()

◆ setFileMaster()

◆ readInterval()

◆ readOutputFileName()

◆ fileMaster()

◆ outputFileName() [1/2]

◆ outputFileName() [2/2]

◆ read()

◆ readOptional()

Member Data Documentation

◆ baseInterval