SymFncStatistics.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 SYMFNCSTATISTICS
#define SYMFNCSTATISTICS
 
#include <cstddef> // std::size_t
#include <map>     // std::map
#include <string>  // std::string
#include <vector>  // std::vector
 
namespace nnp
{
 
class SymFncStatistics
{
public:
    struct Container
    {
        std::size_t              count;
        std::size_t              countEW;
        std::size_t              type;
        double                   min;
        double                   max;
        double                   Gmin;
        double                   Gmax;
        double                   sum;
        double                   sum2;
        std::string              element;
        std::vector<std::size_t> indexStructureEW;
        std::vector<std::size_t> indexAtomEW;
        std::vector<double>      valueEW;
 
        Container();
        void reset();
        void resetStatistics();
        void resetExtrapolationWarnings();
    };
 
    bool                             collectStatistics;
    bool                             collectExtrapolationWarnings;
    bool                             writeExtrapolationWarnings;
    bool                             stopOnExtrapolationWarnings;
    std::map<std::size_t, Container> data;
 
    SymFncStatistics();
    void         addValue(std::size_t index, double value);
    void         addExtrapolationWarning(std::size_t index,
                                         std::size_t type,
                                         double      value,
                                         double      Gmin,
                                         double      Gmax,
                                         std::string element,
                                         std::size_t indexStructure,
                                         std::size_t indexAtom);
    std::vector<
    std::string> getExtrapolationWarningLines() const;
    std::size_t  countExtrapolationWarnings() const;
    void         resetStatistics();
    void         resetExtrapolationWarnings();
    void         clear();
};
 
}
 
#endif