voronoi_qlm.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_VORONOI_QLM_H_
#define SEAMS_VORONOI_QLM_H_
 
#include <bop.hpp>
#include <mol_sys.hpp>
 
#include <vector>

 
namespace chill {

struct VoronoiWeights {
  std::vector<int> neighbours;  
  std::vector<double> weights;  
  bool certified = false;       
};

[[nodiscard]] std::vector<VoronoiWeights> voronoiFacetWeights(
    const molSys::PointCloud<molSys::Point<double>, double> &yCloud,
    double candidateCutoff);

[[nodiscard]] SteinhardtQl steinhardtQlVoronoi(
    const molSys::PointCloud<molSys::Point<double>, double> &yCloud,
    double candidateCutoff, int orderL);
 
} // namespace chill
 
#endif // SEAMS_VORONOI_QLM_H_