rdf.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_RDF_H_
#define SEAMS_RDF_H_
 
#include <vector>
 
#include <mol_sys.hpp>



namespace rdf {
 
struct PartialRdf {
  std::vector<double> r;    
  std::vector<double> g;    
  std::vector<int> count;   
  double rmax{0.0};
  double binwidth{0.0};
  double volume{0.0};
  int typeI{0};
  int typeJ{0};
  int nI{0};
  int nJ{0};
};

PartialRdf partialRdf(
    const molSys::PointCloud<molSys::Point<double>, double> &yCloud, int typeI,
    int typeJ, double rmax, int nbins);

std::vector<double> runningCN(const PartialRdf &h);

std::vector<double> runningCN(const PartialRdf &h, double rhoJ);

int firstMinimumBin(const PartialRdf &h);

double coordinationNumber(const PartialRdf &h, double rMax);

double coordinationNumber(const PartialRdf &h, double rMax, double rhoJ);
 
} // namespace rdf
 
#endif // SEAMS_RDF_H_