cherrypicker.hpp

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#include "../classes/athenaeum.hpp"
#include "../classes/forcefield.hpp"
#include "../utils/enum_class_bitwise.hpp"
#include "../utils/fwd_declares.hpp"

#include <bitset>
#include <cstdint>
#include <list>
#include <type_traits>

#ifndef INDIGOX_ALGORITHM_CHERRYPICKER_HPP
#define INDIGOX_ALGORITHM_CHERRYPICKER_HPP

namespace indigox::algorithm {

  class CherryPicker {
  public:
    enum class Settings : uint8_t {
      // Vertex
      VertexElement,
      VertexFormalCharge,
      VertexCondensed,
      VertexCyclic,
      VertexCyclicSize,
      VertexStereochemistry,
      VertexAromaticity,
      VertexDegree,
      // Edge
      EdgeBondOrder,
      EdgeStereochemistry,
      EdgeCyclic,
      EdgeCyclicSize,
      EdgeDegree,
      // Normal bool
      AllowDanglingBonds,
      AllowDanglingAngles,
      AllowDanglingDihedrals,
      ParameteriseFromAllPermutations,
      BoolCount,
      MinimumFragmentSize,
      MaximumFragmentSize,
      IntCount
    };

    bool GetBool(Settings param);

    void SetBool(Settings param);

    void UnsetBool(Settings param);

    int32_t GetInt(Settings param);

    void SetInt(Settings param, int32_t value);

    void DefaultSettings();

    CherryPicker(Forcefield &ff);

    bool AddAthenaeum(Athenaeum &library);

    bool RemoveAthenaeum(Athenaeum &library);

    int32_t NumAthenaeums() { return (int32_t)_libs.size(); }

    ParamMolecule ParameteriseMolecule(Molecule &mol);

    Forcefield GetForcefield() { return _ff; }

    CherryPicker() = delete;
    ~CherryPicker() = default;

  private:
    Forcefield _ff;
    std::list<Athenaeum> _libs;
    std::bitset<(uint8_t)Settings::BoolCount> bool_parameters;
    std::array<int32_t,
               (uint8_t)Settings::IntCount - (uint8_t)Settings::BoolCount - 1>
        int_parameters;
  };

} // namespace indigox::algorithm

#endif /* INDIGOX_ALGORITHM_CHERRYPICKER_HPP */