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

#include <SymFncStatistics.h>

Collaboration diagram for nnp::SymFncStatistics::Container:

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

void	reset ()
	Reset all values.

void	resetStatistics ()
	Reset only statistics.

void	resetExtrapolationWarnings ()
	Reset only extrapolation warnings.

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

std::size_t	countEW
	Counts extrapolation warnings.

std::size_t	type
	Symmetry function type.

double	min
	Minimum symmetry function value encountered.

double	max
	Maximum symmetry function value encountered.

double	Gmin
	Minimum symmetry function from scaling data.

double	Gmax
	Maximum symmetry function from scaling data.

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

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

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

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

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

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

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(""                            )
{
}

References count, countEW, element, Gmax, Gmin, max, min, sum, sum2, and type.

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().

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◆ 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;
}

References count, max, min, sum, and sum2.

◆ 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;
}