nnp::EwaldTruncJackson Class Reference

#include <EwaldTruncJackson.h>

Inheritance diagram for nnp::EwaldTruncJackson:

Collaboration diagram for nnp::EwaldTruncJackson:

Public Member Functions
void	calculateParameters (EwaldGlobalSettings const &settings, EwaldStructureData const &sData, EwaldParameters &params) override
bool	publishedNewCutoffs () override
virtual bool	isEstimateReliable (EwaldGlobalSettings const &, EwaldParameters const &) const override
Public Member Functions inherited from nnp::IEwaldTrunc
virtual void	calculateParameters (EwaldGlobalSettings const &settings, EwaldStructureData const &sData, EwaldParameters &params)=0
virtual bool	publishedNewCutoffs ()=0
virtual bool	isEstimateReliable (EwaldGlobalSettings const &settings, EwaldParameters const &params) const =0
virtual	~IEwaldTrunc ()=default

Private Member Functions
double	calculateEta () const
double	calculateRCut (double const eta, double const prec) const
double	calculateKCut (double const eta, double const prec) const

Private Attributes
bool	newCutoffs = true
bool	newCutoffsWerePublished = false
double	volume = 0.0

Detailed Description

Definition at line 11 of file EwaldTruncJackson.h.

Member Function Documentation

calculateParameters()

void nnp::EwaldTruncJackson::calculateParameters ( EwaldGlobalSettings const &  settings, EwaldStructureData const &  sData, EwaldParameters &  params  )

overridevirtual

Implements nnp::IEwaldTrunc.

Definition at line 12 of file EwaldTruncJackson.cpp.

    {
        double V = sData.getVolume();
        newCutoffs = (V != volume);
        if (!newCutoffs) return;
        newCutoffsWerePublished = false;
        volume = V;
 
        if ( settings.precision >= 1.0 )
            throw std::runtime_error("ERROR: Ewald truncation method 0 "
                                     "(Jackson) requires precision < 1.0");
        params.eta = calculateEta();
        if ( params.eta <= 0.0 )
            throw std::runtime_error("ERROR: Ewald screening parameter eta is "
                                     "not positive, is the unit cell volume "
                                     "correct?");
        params.rCut = calculateRCut(params.eta, settings.precision);
        params.kCut = calculateKCut(params.eta, settings.precision);
        return;
    }

References calculateEta(), calculateKCut(), calculateRCut(), nnp::EwaldParameters::eta, nnp::EwaldStructureData::getVolume(), nnp::EwaldParameters::kCut, newCutoffs, newCutoffsWerePublished, nnp::EwaldGlobalSettings::precision, nnp::EwaldParameters::rCut, and volume.

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publishedNewCutoffs()

bool nnp::EwaldTruncJackson::publishedNewCutoffs ( )

overridevirtual

Implements nnp::IEwaldTrunc.

Definition at line 35 of file EwaldTruncJackson.cpp.

    {
        bool answer = newCutoffsWerePublished;
        newCutoffsWerePublished = true;
        return answer;
    }

References newCutoffsWerePublished.

isEstimateReliable()

virtual bool nnp::EwaldTruncJackson::isEstimateReliable ( EwaldGlobalSettings const &  , EwaldParameters const &    ) const

inlineoverridevirtual

Implements nnp::IEwaldTrunc.

Definition at line 18 of file EwaldTruncJackson.h.

                                                       {return true;};

calculateEta()

double nnp::EwaldTruncJackson::calculateEta ( ) const

private

Definition at line 42 of file EwaldTruncJackson.cpp.

    {
        // Matrix version of eta.
        return 1.0 / sqrt(2.0 * M_PI) * pow(volume, 1.0 / 3.0);
    }

References volume.

Referenced by calculateParameters().

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calculateRCut()

double nnp::EwaldTruncJackson::calculateRCut ( double const  eta, double const  prec  ) const

private

Definition at line 48 of file EwaldTruncJackson.cpp.

    {
        return sqrt(-2.0 * log(prec)) * eta;
    }

Referenced by calculateParameters().

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calculateKCut()

double nnp::EwaldTruncJackson::calculateKCut ( double const  eta, double const  prec  ) const

private

Definition at line 54 of file EwaldTruncJackson.cpp.

    {
        return sqrt(-2.0 * log(prec)) / eta;
    }

Referenced by calculateParameters().

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Member Data Documentation

newCutoffs

bool nnp::EwaldTruncJackson::newCutoffs = true

private

Definition at line 22 of file EwaldTruncJackson.h.

Referenced by calculateParameters().

newCutoffsWerePublished

bool nnp::EwaldTruncJackson::newCutoffsWerePublished = false

private

Definition at line 23 of file EwaldTruncJackson.h.

Referenced by calculateParameters(), and publishedNewCutoffs().

volume

double nnp::EwaldTruncJackson::volume = 0.0

private

Definition at line 24 of file EwaldTruncJackson.h.

Referenced by calculateEta(), and calculateParameters().

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

• /home/runner/work/n2p2/n2p2/src/libnnp/EwaldTruncJackson.h
• /home/runner/work/n2p2/n2p2/src/libnnp/EwaldTruncJackson.cpp