Struct containing statistics gathered during symmetry function calculation. More...

#include <SymFncStatistics.h>

Collaboration diagram for nnp::SymFncStatistics::Container:

[legend]

Public Member Functions
	Container ()
	Constructor, initializes contents to zero. More...

void	reset ()
	Reset all values. More...

void	resetStatistics ()
	Reset only statistics. More...

void	resetExtrapolationWarnings ()
	Reset only extrapolation warnings. More...

Public Attributes
std::size_t	count
	Counts total number of symmetry function evaluations. More...

std::size_t	countEW
	Counts extrapolation warnings. More...

std::size_t	type
	Symmetry function type. More...

double	min
	Minimum symmetry function value encountered. More...

double	max
	Maximum symmetry function value encountered. More...

double	Gmin
	Minimum symmetry function from scaling data. More...

double	Gmax
	Maximum symmetry function from scaling data. More...

double	sum
	Sum of symmetry function values (to compute mean). More...

double	sum2
	Sum of squared symmetry function values (to compute sigma). More...

std::string	element
	Element string of central atom of symmetry function. More...

std::vector< std::size_t >	indexStructureEW
	Structure indices for which extrapolation warnings occured. More...

std::vector< std::size_t >	indexAtomEW
	Atom indices for which extrapolation warnings occured. More...

std::vector< double >	valueEW
	Out-of-bounds values causing extrapolation warnings. More...

Detailed Description

Struct containing statistics gathered during symmetry function calculation.

Definition at line 34 of file SymFncStatistics.h.

Constructor & Destructor Documentation

◆ Container()

SymFncStatistics::Container::Container ( )

Constructor, initializes contents to zero.

Except min, max which are initialized to largest positive and negative double values, respectively.

Definition at line 25 of file SymFncStatistics.cpp.

                                     :
    count  (0                             ),
    countEW(0                             ),
    type   (0                             ),
    min    ( numeric_limits<double>::max()),
    max    (-numeric_limits<double>::max()),
    Gmin   (0.0                           ),
    Gmax   (0.0                           ),
    sum    (0.0                           ),
    sum2   (0.0                           ),
    element(""                            )
{
}

Member Function Documentation

◆ reset()

void SymFncStatistics::Container::reset ( )

Reset all values.

Definition at line 39 of file SymFncStatistics.cpp.

{
    resetStatistics();
    resetExtrapolationWarnings();
 
    return;
}

References nnp::SymFncStatistics::resetExtrapolationWarnings(), and nnp::SymFncStatistics::resetStatistics().

Here is the call graph for this function:

◆ resetStatistics()

void SymFncStatistics::Container::resetStatistics ( )

Reset only statistics.

Definition at line 47 of file SymFncStatistics.cpp.

{
    count = 0;
    min   =  numeric_limits<double>::max();
    max   = -numeric_limits<double>::max();
    sum   = 0.0;
    sum2  = 0.0;
 
    return;
}

◆ resetExtrapolationWarnings()

void SymFncStatistics::Container::resetExtrapolationWarnings ( )

Reset only extrapolation warnings.

Definition at line 58 of file SymFncStatistics.cpp.

{
    countEW = 0;
    Gmin = 0.0;
    Gmax = 0.0;
    type = 0;
    element = "";
    indexStructureEW.clear();
    indexAtomEW.clear();
    valueEW.clear();
 
    return;
}

Member Data Documentation

◆ count

std::size_t nnp::SymFncStatistics::Container::count

Counts total number of symmetry function evaluations.

Definition at line 37 of file SymFncStatistics.h.

Referenced by nnp::Dataset::collectSymmetryFunctionStatistics(), nnp::Dataset::writeSymmetryFunctionHistograms(), and nnp::Dataset::writeSymmetryFunctionScaling().

◆ countEW

std::size_t nnp::SymFncStatistics::Container::countEW

Counts extrapolation warnings.

Definition at line 39 of file SymFncStatistics.h.

◆ type

std::size_t nnp::SymFncStatistics::Container::type

Symmetry function type.

Definition at line 41 of file SymFncStatistics.h.

◆ min

double nnp::SymFncStatistics::Container::min

Minimum symmetry function value encountered.

Definition at line 43 of file SymFncStatistics.h.

Referenced by nnp::Dataset::collectSymmetryFunctionStatistics(), nnp::Dataset::writeSymmetryFunctionHistograms(), and nnp::Dataset::writeSymmetryFunctionScaling().

◆ max

double nnp::SymFncStatistics::Container::max

Maximum symmetry function value encountered.

Definition at line 45 of file SymFncStatistics.h.

Referenced by nnp::Dataset::collectSymmetryFunctionStatistics(), nnp::Dataset::writeSymmetryFunctionHistograms(), and nnp::Dataset::writeSymmetryFunctionScaling().

◆ Gmin

double nnp::SymFncStatistics::Container::Gmin

Minimum symmetry function from scaling data.

Definition at line 47 of file SymFncStatistics.h.

◆ Gmax

double nnp::SymFncStatistics::Container::Gmax

Maximum symmetry function from scaling data.

Definition at line 49 of file SymFncStatistics.h.

◆ sum

double nnp::SymFncStatistics::Container::sum

Sum of symmetry function values (to compute mean).

Definition at line 51 of file SymFncStatistics.h.

Referenced by nnp::Dataset::collectSymmetryFunctionStatistics(), nnp::Dataset::writeSymmetryFunctionHistograms(), and nnp::Dataset::writeSymmetryFunctionScaling().

◆ sum2

double nnp::SymFncStatistics::Container::sum2

Sum of squared symmetry function values (to compute sigma).

Definition at line 53 of file SymFncStatistics.h.

Referenced by nnp::Dataset::collectSymmetryFunctionStatistics(), nnp::Dataset::writeSymmetryFunctionHistograms(), and nnp::Dataset::writeSymmetryFunctionScaling().

◆ element

std::string nnp::SymFncStatistics::Container::element

Element string of central atom of symmetry function.

Definition at line 55 of file SymFncStatistics.h.

◆ indexStructureEW

std::vector<std::size_t> nnp::SymFncStatistics::Container::indexStructureEW

Structure indices for which extrapolation warnings occured.

Definition at line 57 of file SymFncStatistics.h.

◆ indexAtomEW

std::vector<std::size_t> nnp::SymFncStatistics::Container::indexAtomEW

Atom indices for which extrapolation warnings occured.

Definition at line 59 of file SymFncStatistics.h.

◆ valueEW

std::vector<double> nnp::SymFncStatistics::Container::valueEW

Out-of-bounds values causing extrapolation warnings.

Definition at line 61 of file SymFncStatistics.h.

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

/home/runner/work/n2p2/n2p2/src/libnnp/SymFncStatistics.h
/home/runner/work/n2p2/n2p2/src/libnnp/SymFncStatistics.cpp

Public Member Functions

Public Attributes

Detailed Description

Constructor & Destructor Documentation

◆ Container()

Member Function Documentation

◆ reset()

◆ resetStatistics()

◆ resetExtrapolationWarnings()

Member Data Documentation

◆ count

◆ countEW

◆ type

◆ min

◆ max

◆ Gmin

◆ Gmax

◆ sum

◆ sum2

◆ element

◆ indexStructureEW

◆ indexAtomEW

◆ valueEW