massTool.h

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/* 
 * massTool.h : Copyright (C) 2017  D Haley
 * 
 * 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 <http://www.gnu.org/licenses/>.
 */


#ifndef ATOMPROBE_MASSTOOL_H
#define ATOMPROBE_MASSTOOL_H

#include <cstdlib>
#include <vector>
#include <map>
#include <utility>
namespace AtomProbe {

class Weight
{
    public:
        Weight(){};
        Weight(float m, size_t uniqId=0) { mass=m; uniqueId = uniqId;}

        float mass; //The effective mass (might be normalised by charge state) for the element we wish to search for
        size_t uniqueId; //Optional unique identifier, to allow disambiguation of objects with same masses (but maybe later different solution types)

        bool operator==(const Weight &b) const { return (mass == b.mass && uniqueId == b.uniqueId);}
        bool operator<(const Weight &b) const { return (mass < b.mass);} 
};

class MassTool
{
    private:
        // part of the solution. Speed-up only
        static void preprocessKnapsack(std::vector<Weight> &weights, 
            float totalWeight, float tolerance, unsigned int maxCombine);
    public:



        static void bruteKnapsack(std::vector<Weight> &weights, 
                float targetWeight, float tolerance, 
                unsigned int maxObjects, std::vector<std::vector<Weight> > &solutions);


        /* ! This version has parameters the same as the single-target bruteKnapsack algorithm
         * with the exception of targetWeight, which is now a vector of targets
         *
         * The solutions will be returned all together, and the caller must separate them.
         *
         * The efficiency (speed) gains of this function are
         * not fully clear, as internal pre-processing  will be
         * less aggressive. However, only a single tree search
         * will be performed.
         */
        static void bruteKnapsack(std::vector<Weight> &weights, 
                const std::vector<float> &targetWeight, float tolerance, 
                unsigned int maxObjects, std::vector<std::vector<Weight> > &solutions);

#ifdef DEBUG
        static bool runUnitTests();
#endif
};

}
#endif