Analyze averages and block averages of several real variables. More...

#include <AverageAnalyzer.h>

Inheritance diagram for Pscf::Rpg::AverageAnalyzer< D >:

Public Member Functions
	AverageAnalyzer (Simulator< D > &simulator, System< D > &system)
	Constructor.

virtual	~AverageAnalyzer ()
	Destructor.

virtual void	readParameters (std::istream &in)
	Read interval, outputFileName and (optionally) nSamplePerOutput.

virtual void	setup ()
	Setup before loop.

virtual void	sample (long iStep)
	Compute a sampled value and update the accumulator.

virtual void	output ()
	Write final results to file after a simulation.

int	nSamplePerOutput () const
	Get value of nSamplePerOutput.

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.

Public Member Functions inherited from Pscf::Rpg::Analyzer< D >
	Analyzer ()
	Default constructor.

virtual	~Analyzer ()
	Destructor.

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.

Protected Member Functions
virtual double	compute ()=0
	Compute value of sampled quantity.

virtual void	outputValue (int step, double value)
	Output a sampled or block average value.

Simulator< D > &	simulator ()
	Return reference to parent simulator.

System< D > &	system ()
	Return reference to parent system.

Protected Member Functions inherited from Pscf::Rpg::Analyzer< D >
void	setFileMaster (FileMaster &fileMaster)
	Set the FileMaster to use to open files.

void	readInterval (std::istream &in)
	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 (const std::string &suffix) const
	Return outputFileName string with added suffix.

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.

Protected Attributes
Average	accumulator_
	Average object.

Additional Inherited Members
Public Types inherited from Util::Serializable
typedef BinaryFileOArchive	OArchive
	Type of output archive used by save method.

typedef BinaryFileIArchive	IArchive
	Type of input archive used by load method.

Static Public Member Functions inherited from Pscf::Rpg::Analyzer< D >
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 inherited from Pscf::Rpg::Analyzer< D >
static long	baseInterval
	The interval for every Analyzer must be a multiple of baseInterval.

Detailed Description

template<int D>
class Pscf::Rpg::AverageAnalyzer< D >

Analyze averages and block averages of several real variables.

This class evaluates the average of a single sampled real variables, and optionally writes values or block averages to a data file during a simulation. It is intended for use as a base class for any Analyzer that computes and evaluates an average for a single physical variable.

Definition at line 33 of file rpg/fts/analyzer/AverageAnalyzer.h.

Constructor & Destructor Documentation

◆ AverageAnalyzer()

template<int D>

Pscf::Rpg::AverageAnalyzer< D >::AverageAnalyzer	(	Simulator< D > &	simulator,
		System< D > &	system )

Constructor.

Parameters

simulator	parent Simulator object.
system	parent System object.

Definition at line 30 of file rpg/fts/analyzer/AverageAnalyzer.tpp.

◆ ~AverageAnalyzer()

template<int D>

Pscf::Rpg::AverageAnalyzer< D >::~AverageAnalyzer ( )

virtual

Destructor.

Definition at line 42 of file rpg/fts/analyzer/AverageAnalyzer.tpp.

Member Function Documentation

◆ readParameters()

template<int D>

void Pscf::Rpg::AverageAnalyzer< D >::readParameters ( std::istream & in )

virtual

Read interval, outputFileName and (optionally) nSamplePerOutput.

The optional variable nSamplePerOutput defaults to 1, which causes every sampled value to be written to file. Setting nSamplePerOutput = 0 suppresses output of block averages to file.

Parameters

in	input parameter file

Reimplemented from Pscf::Rpg::Analyzer< D >.

Definition at line 49 of file rpg/fts/analyzer/AverageAnalyzer.tpp.

References Pscf::Rpg::Analyzer< D >::readParameters().

◆ setup()

template<int D>

void Pscf::Rpg::AverageAnalyzer< D >::setup ( )

virtual

Setup before loop.

Opens an output file, if nSamplePerOutput > 0.

Reimplemented from Pscf::Rpg::Analyzer< D >.

Reimplemented in Pscf::Rpg::FourthOrderParameter< D >, and Pscf::Rpg::MaxOrderParameter< D >.

Definition at line 71 of file rpg/fts/analyzer/AverageAnalyzer.tpp.

Referenced by Pscf::Rpg::FourthOrderParameter< D >::setup().

◆ sample()

template<int D>

void Pscf::Rpg::AverageAnalyzer< D >::sample ( long iStep )

virtual

Compute a sampled value and update the accumulator.

Parameters

iStep MD time step index

Implements Pscf::Rpg::Analyzer< D >.

Definition at line 78 of file rpg/fts/analyzer/AverageAnalyzer.tpp.

◆ output()

template<int D>

void Pscf::Rpg::AverageAnalyzer< D >::output ( )

virtual

Write final results to file after a simulation.

Write an average value. If the simulation does not have a ramp, it also writes an estimate of the error on the average and information estimates from hierarchichal block averages about how that estimate was obtained. Information about error analysis is suppressed when a ramp exists.

Reimplemented from Pscf::Rpg::Analyzer< D >.

Definition at line 112 of file rpg/fts/analyzer/AverageAnalyzer.tpp.

References Util::ParamComposite::writeParam().

◆ nSamplePerOutput()

template<int D>

int Pscf::Rpg::AverageAnalyzer< D >::nSamplePerOutput ( ) const

inline

Get value of nSamplePerOutput.

If nSamplePerOutput == 0, output of block averages is disabled. For nSamplePerOutput > 0, nSamplePerOutput is the number of sampled values averaged in each block average.

Definition at line 165 of file rpg/fts/analyzer/AverageAnalyzer.h.

◆ compute()

template<int D>

virtual double Pscf::Rpg::AverageAnalyzer< D >::compute ( )

protectedpure virtual

Compute value of sampled quantity.

Implemented in Pscf::Rpg::ChiDerivative< D >, Pscf::Rpg::ConcentrationDerivative< D >, Pscf::Rpg::FourthOrderParameter< D >, Pscf::Rpg::MaxOrderParameter< D >, and Pscf::Rpg::PerturbationDerivative< D >.

◆ outputValue()

template<int D>

void Pscf::Rpg::AverageAnalyzer< D >::outputValue	(	int	step,
		double	value )

protectedvirtual

Output a sampled or block average value.

Parameters

step	value for step counter
value	value of physical observable

Reimplemented in Pscf::Rpg::ChiDerivative< D >, Pscf::Rpg::ConcentrationDerivative< D >, Pscf::Rpg::FourthOrderParameter< D >, Pscf::Rpg::MaxOrderParameter< D >, and Pscf::Rpg::PerturbationDerivative< D >.

Definition at line 100 of file rpg/fts/analyzer/AverageAnalyzer.tpp.

References UTIL_CHECK.

Referenced by Pscf::Rpg::ChiDerivative< D >::outputValue(), Pscf::Rpg::ConcentrationDerivative< D >::outputValue(), Pscf::Rpg::FourthOrderParameter< D >::outputValue(), Pscf::Rpg::MaxOrderParameter< D >::outputValue(), and Pscf::Rpg::PerturbationDerivative< D >::outputValue().

◆ simulator()

template<int D>

Simulator< D > & Pscf::Rpg::AverageAnalyzer< D >::simulator ( )

inlineprotected

Return reference to parent simulator.

Definition at line 155 of file rpg/fts/analyzer/AverageAnalyzer.h.

◆ system()

template<int D>

System< D > & Pscf::Rpg::AverageAnalyzer< D >::system ( )

inlineprotected

Return reference to parent system.

Definition at line 160 of file rpg/fts/analyzer/AverageAnalyzer.h.

◆ read()

template<int D>

template<typename Type >

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

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 )

inline

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

◆ accumulator_

template<int D>

Average Pscf::Rpg::AverageAnalyzer< D >::accumulator_

protected

Average object.

Definition at line 136 of file rpg/fts/analyzer/AverageAnalyzer.h.

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

Public Member Functions

Protected Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ AverageAnalyzer()

◆ ~AverageAnalyzer()

Member Function Documentation

◆ readParameters()

◆ setup()

◆ sample()

◆ output()

◆ nSamplePerOutput()

◆ compute()

◆ outputValue()

◆ simulator()

◆ system()

◆ read()

◆ readOptional()

Member Data Documentation

◆ accumulator_