ring.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_RINGS_H_
#define SEAMS_RINGS_H_
 
#include <algorithm>
#include <array>
#include <fstream>
#include <iostream>
#include <iterator>
#include <cmath>
#include <memory>
#include <sstream>
#include <string>
#include <vector>
 
#include <cage.hpp>
#include <mol_sys.hpp>
#include <seams_input.hpp>
#include <seams_output.hpp>



 
namespace ring {
 
// General enum class used throughout this program (Prism is for our prism
// classification) {per-ring classification}
enum class strucType {
  unclassified,
  DDC,
  HCbasal,
  HCprismatic,
  bothBasal,
  bothPrismatic,
  Prism,
  deformedPrism,
  mixedPrismRing
};

std::vector<std::vector<int>>
getSingleRingSize(const std::vector<std::vector<int>> &rings, int ringSize);

bool hasCommonElements(std::vector<int> ring1, std::vector<int> ring2);

bool compareRings(std::vector<int> ring1, std::vector<int> ring2);

bool findTripletInRing(const std::vector<int> &ring, const std::vector<int> &triplet);

bool commonElementsInThreeRings(const std::vector<int> &ring1, const std::vector<int> &ring2,
                                const std::vector<int> &ring3);

std::vector<int> findsCommonElements(const std::vector<int> &ring1,
                                     const std::vector<int> &ring2);

[[nodiscard]] int clearRingList(std::vector<std::vector<int>> &rings);

[[nodiscard]] int assignPolygonType(const std::vector<std::vector<int>> &rings,
                      std::vector<int> &atomTypes, const std::vector<int> &nRings);
 
} // namespace ring
 
#endif // SEAMS_RINGS_H_