SymFncCompRad.h

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// n2p2 - A neural network potential package
// Copyright (C) 2018 Andreas Singraber (University of Vienna)
// Copyright (C) 2020 Martin P. Bircher
//
// This program is free software: you can redistribute it and/or modify
// it under the terms of the GNU General Public License as published by
// the Free Software Foundation, either version 3 of the License, or
// (at your option) any later version.
//
// This program is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU General Public License for more details.
//
// You should have received a copy of the GNU General Public License
// along with this program.  If not, see <https://www.gnu.org/licenses/>.
 
#ifndef SYMFNCCOMPRAD_H
#define SYMFNCCOMPRAD_H
 
#include "SymFncBaseComp.h"
#include <cstddef> // std::size_t
#include <string>  // std::string
#include <vector>  // std::vector
 
namespace nnp
{
 
struct Atom;
class ElementMap;
 
class SymFncCompRad : public SymFncBaseComp
{
public:
    SymFncCompRad(ElementMap const& elementMap);
    virtual bool        operator==(SymFnc const& rhs) const;
    virtual bool        operator<(SymFnc const& rhs) const;
    virtual void        setParameters(std::string const& parameterString);
    virtual void        changeLengthUnit(double convLength);
    virtual std::string getSettingsLine() const;
    virtual void        calculate(Atom& atom, bool const derivatives) const;
    // Access core fct. for groups
    void                getCompactOnly(double const x,
                                       double&      fx,
                                       double&      dfx) const;
    virtual std::string parameterLine() const;
    virtual std::vector<
    std::string>        parameterInfo() const;
    std::size_t         getE1() const;
    virtual double      calculateRadialPart(double distance) const;
    virtual double      calculateAngularPart(double angle) const;
    virtual bool        checkRelevantElement(std::size_t index) const;
#ifndef N2P2_NO_SF_CACHE
    virtual std::vector<
    std::string>        getCacheIdentifiers() const;
#endif
 
private:
    std::size_t e1;
};
 
// Inlined function definitions //
 
inline std::size_t SymFncCompRad::getE1() const { return e1; }
 
inline void SymFncCompRad::getCompactOnly(double const x,
                                          double&      fx,
                                          double&      dfx) const
{
    cr.fdf(x, fx, dfx);
    return;
}
 
}
 
#endif