SymGrpCompRad.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 SYMGRPCOMPRAD_H
#define SYMGRPCOMPRAD_H
 
#include "SymGrpBaseComp.h"
#include <cstddef> // std::size_t
#include <string>  // std::string
#include <vector>  // std::vector
 
namespace nnp
{
 
struct Atom;
class ElementMap;
class SymFnc;
class SymFncCompRad;
 
class SymGrpCompRad : public SymGrpBaseComp
{
public:
    SymGrpCompRad(ElementMap const& elementMap);
    virtual bool operator==(SymGrp const& rhs) const;
    virtual bool operator<(SymGrp const& rhs) const;
    virtual bool addMember(SymFnc const* const symmetryFunction);
    virtual void sortMembers();
    virtual void setScalingFactors();
    virtual void calculate(Atom& atom, bool const derivatives) const;
    virtual std::vector<std::string>
                 parameterLines() const;
 
private:
    std::size_t                           e1;
    std::vector<SymFncCompRad const*>     members;
    std::vector<double>                   mrl;
    std::vector<double>                   mrc;
#ifndef N2P2_NO_SF_CACHE
    std::vector<std::vector<std::size_t>> mci;
#endif
};
 
}
 
#endif