EwaldTruncJackson.h

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//
// Created by philipp on 2/17/23.
//
 
#ifndef N2P2_EWALDTRUNCJACKSON_H
#define N2P2_EWALDTRUNCJACKSON_H
 
#include "IEwaldTrunc.h"
namespace nnp
{
    class EwaldTruncJackson : public IEwaldTrunc
    {
    public:
        void calculateParameters(EwaldGlobalSettings const& settings,
                                 EwaldStructureData const& sData,
                                 EwaldParameters &params) override;
        bool publishedNewCutoffs() override;
        virtual bool isEstimateReliable(
                EwaldGlobalSettings const&,
                EwaldParameters const&) const override {return true;};
    private:
        bool newCutoffs = true;
        bool newCutoffsWerePublished = false;
        double volume = 0.0;
 
        double calculateEta() const;
        double calculateRCut(double const eta, double const prec) const;
        double calculateKCut(double const eta, double const prec) const;
 
    };
 
} // nnp
 
#endif //N2P2_EWALDTRUNCJACKSON_H