source: src/Fragmentation/Evaluation/StabilityEvaluator.hpp

/*
 * StabilityEvaluator.hpp
 *
 *  Created on: Apr 18, 2021
 *      Author: heber
 */


#ifndef FRAGMENTATION_EVALUATION_STABILITYEVALUATOR_HPP_
#define FRAGMENTATION_EVALUATION_STABILITYEVALUATOR_HPP_

// include config.h
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif

#include <iosfwd>
#include <string>
#include <vector>

class HomologyContainer;
class HomologyGraph;
class molecule;

/**
 * Evaluates the stability for a given molecule by removing each bond
 * and computing the energy of the products.
 */
class StabilityEvaluator {
public:
  StabilityEvaluator(const molecule * _mol);

  /**
   * Contains all information on a single removed bond.
   */
  struct StabilityCriterion {
    std::string formula_educt1;
    std::string formula_educt2;
    double energy_educts;
    std::string formula_product1;
    std::string formula_product2;
    double energy_products;
    bool isStable;  //!< states whether energy_educts < energy_products
  };

  typedef std::vector<StabilityCriterion> stabilities_t;

  stabilities_t operator()() const;

private:
  double getLowestEnergyFromHomologyContainer(const HomologyGraph &nodes_graph) const;


private:
  const molecule * mol;

  const HomologyContainer &container;
};

std::ostream& operator<<(std::ostream &ost, const StabilityEvaluator::StabilityCriterion &_stability);

#endif /* FRAGMENTATION_EVALUATION_STABILITYEVALUATOR_HPP_ */