cage.hpp

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//-----------------------------------------------------------------------------------
// d-SEAMS - Deferred Structural Elucidation Analysis for Molecular Simulations
//
// Copyright (c) 2018--present d-SEAMS core team
//
// This program is free software: you can redistribute it and/or modify
// it under the terms of the MIT License as published by
// the Open Source Initiative.
//
// A copy of the MIT License is included in the LICENSE file of this repository.
// You should have received a copy of the MIT License along with this program.
// If not, see <https://opensource.org/licenses/MIT>.
//-----------------------------------------------------------------------------------
 
#ifndef SEAMS_CAGE_H_
#define SEAMS_CAGE_H_
#include <map>
#include <string>
#include <string_view>
#include <vector>



 
// Namespace for cages
namespace cage {
 
// Type of a cage (a group of rings)
enum class cageType { HexC, DoubleDiaC };

struct Signature {
  enum class Kind { Census, HexC, DoubleDiaC };
 
  std::map<int, int> counts;
  Kind kind = Kind::Census;
 
  static Signature parse(std::string_view spec);
  std::string str() const;
  int faceCount() const;
  int maxRingSize() const;
  bool containsSize(int size) const;
  bool operator==(const Signature &other) const {
    return kind == other.kind && counts == other.counts;
  }
  bool operator!=(const Signature &other) const { return !(*this == other); }
};
 
// Type of ice for a particular atom. Dummy means that the atom is unclassified
// and is most probably water
enum class iceType { dummy, hc, ddc, mixed, pnc, mixed2 };
 
// Each DDC has one equatorial ring and 6 peripheral rings
// Each HC has two basal planes and 3 prismatic planes
struct Cage {
  cageType type;          
  std::vector<int> rings; 
};
 
} // namespace cage
 
#endif // SEAMS_CAGE_H_