rdf2d.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_RDF2D_H_
#define SEAMS_RDF2D_H_
 
#include <algorithm>
#include <array>
#include <fstream>
#include <iostream>
#include <iterator>
#include <cmath>
#include <memory>
#include <sstream>
#include <string>
#include <vector>
 
#include <mol_sys.hpp>
#include <order_parameter.hpp>
#include <ring.hpp>
#include <seams_input.hpp>
#include <seams_output.hpp>



 
namespace rdf2 {

[[nodiscard]] int rdf2Danalysis_AA(std::string path, std::vector<double> &rdfValues,
                     const molSys::PointCloud<molSys::Point<double>, double> &yCloud,
                     double cutoff, double binwidth, int firstFrame,
                     int finalFrame);

std::vector<int>
sampleRDF_AA(const molSys::PointCloud<molSys::Point<double>, double> &yCloud,
             double cutoff, double binwidth, int nbin);

[[nodiscard]] int normalizeRDF(int nopA, std::vector<double> &rdfValues,
                 std::vector<int> histogram, double binwidth, int nbin,
                 std::vector<double> volumeLengths, int nIter);

std::vector<double>
getSystemLengths(const molSys::PointCloud<molSys::Point<double>, double> &yCloud);

double getPlaneArea(std::vector<double> volumeLengths);
 
} // namespace rdf2
 
#endif // SEAMS_RDF2D_H_