SymGrp.h

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// n2p2 - A neural network potential package
// Copyright (C) 2018 Andreas Singraber (University of Vienna)
//
// 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 SYMGRP_H
#define SYMGRP_H
 
#include "ElementMap.h"
#include <cstddef> // std::size_t
#include <set>     // std::set
#include <string>  // std::string
#include <vector>  // std::vector
 
namespace nnp
{
 
struct Atom;
class SymFnc;
 
class SymGrp
{
public:
    virtual ~SymGrp() {};
    virtual bool operator==(SymGrp const& rhs) const = 0;
    virtual bool operator<(SymGrp const& rhs) const = 0;
    bool         operator!=(SymGrp const& rhs) const;
    bool         operator>(SymGrp const& rhs) const;
    bool         operator<=(SymGrp const& rhs) const;
    bool         operator>=(SymGrp const& rhs) const;
    virtual bool addMember(SymFnc const* const symmetryFunction) = 0;
    virtual void sortMembers() = 0;
    virtual void setScalingFactors() = 0;
    virtual void calculate(Atom& atom, bool const derivatives) const = 0;
    virtual std::vector<std::string>
                 parameterLines() const = 0;
    void         setIndex(std::size_t index);
    std::size_t  getIndex() const;
    std::size_t  getType() const;
    std::size_t  getEc() const;
 
protected:
    typedef std::map<std::string,
                     std::pair<std::string, std::string> > PrintFormat;
    typedef std::vector<std::string>                       PrintOrder;
    std::size_t                            type;
    ElementMap                             elementMap;
    std::size_t                            index;
    std::size_t                            ec;
    double                                 convLength;
    std::vector<size_t>                    memberIndex;
    std::vector<double>                    scalingFactors;
    std::set<std::string>                  parametersCommon;
    std::set<std::string>                  parametersMember;
    std::vector<std::vector<std::size_t> > memberIndexPerElement;
    static PrintFormat const               printFormat;
    static PrintOrder const                printOrder;
 
    SymGrp(std::size_t type, ElementMap const& elementMap);
    static PrintFormat const initializePrintFormat();
    static PrintOrder const  initializePrintOrder();
    std::string              getPrintFormatCommon() const;
    std::string              getPrintFormatMember() const;
};
 
// Inlined function definitions //
 
inline bool SymGrp::operator!=(SymGrp const& rhs) const
{
    return !((*this) == rhs);
}
 
inline bool SymGrp::operator>(SymGrp const& rhs) const
{
    return rhs < (*this);
}
 
inline bool SymGrp::operator<=(SymGrp const& rhs) const
{
    return !((*this) > rhs);
}
 
inline bool SymGrp::operator>=(SymGrp const& rhs) const
{
    return !((*this) < rhs);
}
 
inline void SymGrp::setIndex(size_t index)
{
    this->index = index;
    return;
}
 
inline std::size_t SymGrp::getIndex() const { return index; }
inline std::size_t SymGrp::getType() const { return type; }
inline std::size_t SymGrp::getEc() const { return ec; }
 
}
 
#endif