ElementMap.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 ELEMENTMAP_H
#define ELEMENTMAP_H
 
#include <cstddef> // std::size_t
#include <map>     // std::map
#include <string>  // std::string
#include <vector>  // std::vector
 
namespace nnp
{
 
class ElementMap
{
public:
    std::string              operator[](std::size_t const index) const;
    std::size_t              operator[](std::string const symbol) const;
    std::size_t              size() const;
    std::string              getElementsString() const;
    std::size_t              index(std::string const& symbol) const;
    std::string              symbol(std::size_t const index) const;
    std::size_t              atomicNumber(std::size_t index) const;
    std::size_t              registerElements(std::string const& elementLine);
    void                     deregisterElements();
    static std::string       symbolFromAtomicNumber(
                                               std::size_t const atomicNumber);
    static std::size_t       atomicNumber(std::string const& symbol);
    std::vector<std::string> info() const;
 
private:
    std::map<std::string, std::size_t> forwardMap;
    std::map<std::size_t, std::string> reverseMap;
    static std::string const           knownElements[];
 
    static bool compareAtomicNumber(std::string const& symbol1,
                                    std::string const& symbol2);
};
 
// Inlined function definitions //
 
inline std::string ElementMap::operator[](std::size_t const index) const
{
    return symbol(index);
}
 
inline std::size_t ElementMap::operator[](std::string const symbol) const
{
    return index(symbol);
}
 
inline std::size_t ElementMap::size() const
{
    return forwardMap.size();
}
 
inline std::size_t ElementMap::atomicNumber(std::size_t index) const
{
    return atomicNumber(symbol(index));
}
 
inline bool ElementMap::compareAtomicNumber(std::string const& symbol1,
                                            std::string const& symbol2)
{
    return atomicNumber(symbol1) < atomicNumber(symbol2);
}
 
}
 
#endif