cage_affiliation.hpp

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//-----------------------------------------------------------------------------------
// d-SEAMS - Deferred Structural Elucidation Analysis for Molecular Simulations
//
// Copyright (c) 2018--present d-SEAMS core team
//
// SPDX-License-Identifier: MIT
//-----------------------------------------------------------------------------------
 
#ifndef SEAMS_CAGE_AFFILIATION_H_
#define SEAMS_CAGE_AFFILIATION_H_
 
#include <memory>
#include <vector>

 
namespace ring {

struct CageAffiliation {
  std::vector<bool> hc;   
  std::vector<bool> ddc;  
};

struct StackingPlanes {
  std::vector<bool> basal;       
  std::vector<bool> equatorial;  
};
 
[[nodiscard]] StackingPlanes stackingPlanes(
    const std::vector<std::vector<int>> &rings,
    const std::vector<std::vector<int>> &nList);

[[nodiscard]] CageAffiliation cageAffiliation(
    const std::vector<std::vector<int>> &rings,
    const std::vector<std::vector<int>> &nList);

class AffiliationUpdater {
public:
  AffiliationUpdater();
  ~AffiliationUpdater();
  AffiliationUpdater(AffiliationUpdater &&) noexcept;
  AffiliationUpdater &operator=(AffiliationUpdater &&) noexcept;
  AffiliationUpdater(const AffiliationUpdater &) = delete;
  AffiliationUpdater &operator=(const AffiliationUpdater &) = delete;

  const CageAffiliation &update(const std::vector<std::vector<int>> &rings,
                                const std::vector<std::vector<int>> &nList);

  [[nodiscard]] int lastReclassified() const;
 
private:
  struct Impl;
  std::unique_ptr<Impl> impl_;
};

struct SeededAtomLabels {
  std::vector<bool> hc;  
  std::vector<bool> ddc; 
};

[[nodiscard]] SeededAtomLabels seededCageAffiliation(
    const std::vector<std::vector<int>> &strictRings,
    const std::vector<std::vector<int>> &strictNList,
    const std::vector<std::vector<int>> &permissiveRings,
    const std::vector<std::vector<int>> &permissiveNList,
    bool ringAdjacentCompletion = false);

[[nodiscard]] SeededAtomLabels
ringAdjacentCompletion(const SeededAtomLabels &labels,
                       const std::vector<std::vector<int>> &permissiveRings);
 
} // namespace ring
 
#endif // SEAMS_CAGE_AFFILIATION_H_