#include <SymFncStatistics.h>

Collaboration diagram for nnp::SymFncStatistics:

Classes
struct	Container
	Struct containing statistics gathered during symmetry function calculation. More...

Public Member Functions
	SymFncStatistics ()
	Constructor, initializes bool variables. More...

void	addValue (std::size_t index, double value)
	Update symmetry function statistics with one value. More...

void	addExtrapolationWarning (std::size_t index, std::size_t type, double value, double Gmin, double Gmax, std::string element, std::size_t indexStructure, std::size_t indexAtom)
	Add extrapolation warning entry. More...

std::vector< std::string >	getExtrapolationWarningLines () const
	Get lines with extrapolation warnings. More...

std::size_t	countExtrapolationWarnings () const
	Count total number of extrapolation warnings. More...

void	resetStatistics ()
	Reset statistics for all symmetry functions at once. More...

void	resetExtrapolationWarnings ()
	Reset extrapolation warnings for all symmetry functions at once. More...

void	clear ()
	Completely erase database. More...

Public Attributes
bool	collectStatistics
	Whether statistics are gathered. More...

bool	collectExtrapolationWarnings
	Whether extrapolation warnings are logged. More...

bool	writeExtrapolationWarnings
	Whether to write out extrapolation warnings immediately as they occur. More...

bool	stopOnExtrapolationWarnings
	Whether to raise an exception in case of extrapolation warnings. More...

std::map< std::size_t, Container >	data
	Map for all symmetry functions containing all gathered information. More...

Detailed Description

Definition at line 28 of file SymFncStatistics.h.

Constructor & Destructor Documentation

◆ SymFncStatistics()

SymFncStatistics::SymFncStatistics ( )

Constructor, initializes bool variables.

Defaults are collectStatistics = false, collectExtrapolationWarnings = false, writeExtrapolationWarnings = false, stopOnExtrapolationWarnings = false.

Definition at line 72 of file SymFncStatistics.cpp.

                                   :
    collectStatistics           (false),
    collectExtrapolationWarnings(false),
    writeExtrapolationWarnings  (false),
    stopOnExtrapolationWarnings (false)
{
}

Member Function Documentation

◆ addValue()

void SymFncStatistics::addValue	(	std::size_t	index,
		double	value
	)

Update symmetry function statistics with one value.

Parameters

[in]	index	Symmetry function index.
[in]	value	Symmetry function value.

Definition at line 80 of file SymFncStatistics.cpp.

{
    data[index].count++;
    data[index].sum += value;
    data[index].sum2 += value * value;
    data[index].min = min(data[index].min, value);
    data[index].max = max(data[index].max, value);
 
    return;
}

References data.

Referenced by nnp::Element::updateSymmetryFunctionStatistics().

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◆ addExtrapolationWarning()

void SymFncStatistics::addExtrapolationWarning	(	std::size_t	index,
		std::size_t	type,
		double	value,
		double	Gmin,
		double	Gmax,
		std::string	element,
		std::size_t	indexStructure,
		std::size_t	indexAtom
	)

Add extrapolation warning entry.

Parameters

[in]	index	Symmetry function index.
[in]	type	Symmetry function type.
[in]	value	Unscaled symmetry function value.
[in]	Gmin	Minimum symmetry function value from scaling data.
[in]	Gmax	Maximum symmetry function value from scaling data.
[in]	element	Symmetry function element string.
[in]	indexStructure	Index of structure of affected atom.
[in]	indexAtom	Index of affected atom.

Definition at line 91 of file SymFncStatistics.cpp.

{
    data[index].countEW++;
    data[index].Gmin = Gmin;
    data[index].Gmax = Gmax;
    data[index].type = type;
    data[index].element = element;
    data[index].valueEW.push_back(value);
    data[index].indexStructureEW.push_back(indexStructure);
    data[index].indexAtomEW.push_back(indexAtom);
 
    return;
}

References data.

Referenced by nnp::Element::updateSymmetryFunctionStatistics().

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◆ getExtrapolationWarningLines()

vector< string > SymFncStatistics::getExtrapolationWarningLines ( ) const

Get lines with extrapolation warnings.

Returns: Extrapolation warning lines.

Definition at line 112 of file SymFncStatistics.cpp.

{
    vector<string> vs;
    for (map<size_t, Container>::const_iterator it = data.begin();
         it != data.end(); ++it)
    {
        SymFncStatistics::Container const& d = it->second;
        for (size_t i = 0; i < d.valueEW.size(); ++i)
        {
            vs.push_back(strpr("### NNP EXTRAPOLATION WARNING ### "
                               "STRUCTURE: %6zu ATOM: %9zu ELEMENT: %2s "
                               "SYMFUNC: %4zu TYPE: %2zu VALUE: %10.3E "
                               "MIN: %10.3E MAX: %10.3E\n",
                               d.indexStructureEW[i],
                               d.indexAtomEW[i],
                               d.element.c_str(),
                               it->first + 1,
                               d.type,
                               d.valueEW[i],
                               d.Gmin,
                               d.Gmax));
        }
    }
 
    return vs;
}

References d, data, and nnp::strpr().

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◆ countExtrapolationWarnings()

size_t SymFncStatistics::countExtrapolationWarnings ( ) const

Count total number of extrapolation warnings.

Returns: Sum of extrapolation warnings for all symmetry functions.

Definition at line 139 of file SymFncStatistics.cpp.

{
    size_t n = 0;
 
    for (map<size_t, Container>::const_iterator it = data.begin();
         it != data.end(); ++it)
    {
        n += it->second.countEW;
    }
 
    return n;
}

References data.

◆ resetStatistics()

void SymFncStatistics::resetStatistics ( )

Reset statistics for all symmetry functions at once.

Definition at line 152 of file SymFncStatistics.cpp.

{
    for (map<size_t, Container>::iterator it = data.begin();
         it != data.end(); ++it)
    {
        it->second.resetStatistics();
    }
 
    return;
}

References data.

Referenced by nnp::SymFncStatistics::Container::reset().

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◆ resetExtrapolationWarnings()

void SymFncStatistics::resetExtrapolationWarnings ( )

Reset extrapolation warnings for all symmetry functions at once.

Definition at line 163 of file SymFncStatistics.cpp.

{
    for (map<size_t, Container>::iterator it = data.begin();
         it != data.end(); ++it)
    {
        it->second.resetExtrapolationWarnings();
    }
 
    return;
}

References data.

Referenced by nnp::SymFncStatistics::Container::reset().

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◆ clear()

void SymFncStatistics::clear ( )

Completely erase database.

Definition at line 174 of file SymFncStatistics.cpp.

{
    data.clear();
    return;
}

References data.

Member Data Documentation

◆ collectStatistics

bool nnp::SymFncStatistics::collectStatistics

Whether statistics are gathered.

Definition at line 81 of file SymFncStatistics.h.

Referenced by nnp::Element::updateSymmetryFunctionStatistics().

◆ collectExtrapolationWarnings

bool nnp::SymFncStatistics::collectExtrapolationWarnings

Whether extrapolation warnings are logged.

Definition at line 83 of file SymFncStatistics.h.

Referenced by nnp::Element::updateSymmetryFunctionStatistics().

◆ writeExtrapolationWarnings

bool nnp::SymFncStatistics::writeExtrapolationWarnings

Whether to write out extrapolation warnings immediately as they occur.

Definition at line 85 of file SymFncStatistics.h.

Referenced by nnp::Element::updateSymmetryFunctionStatistics().

◆ stopOnExtrapolationWarnings

bool nnp::SymFncStatistics::stopOnExtrapolationWarnings

Whether to raise an exception in case of extrapolation warnings.

Definition at line 87 of file SymFncStatistics.h.

Referenced by nnp::Element::updateSymmetryFunctionStatistics().

◆ data

std::map<std::size_t, Container> nnp::SymFncStatistics::data

Map for all symmetry functions containing all gathered information.

Definition at line 89 of file SymFncStatistics.h.

Referenced by addExtrapolationWarning(), addValue(), clear(), countExtrapolationWarnings(), getExtrapolationWarningLines(), resetExtrapolationWarnings(), and resetStatistics().

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

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

Classes

Public Member Functions

Public Attributes

Detailed Description

Constructor & Destructor Documentation

◆ SymFncStatistics()

Member Function Documentation

◆ addValue()

◆ addExtrapolationWarning()

◆ getExtrapolationWarningLines()

◆ countExtrapolationWarnings()

◆ resetStatistics()

◆ resetExtrapolationWarnings()

◆ clear()

Member Data Documentation

◆ collectStatistics

◆ collectExtrapolationWarnings

◆ writeExtrapolationWarnings

◆ stopOnExtrapolationWarnings

◆ data