neighbours.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 __NEIGHBOURS_H_
#define __NEIGHBOURS_H_
 
#include <generic.hpp>
#include <mol_sys.hpp>
 
namespace nneigh {
 
std::vector<std::vector<int>> neighList(
    double rcutoff, molSys::PointCloud<molSys::Point<double>, double> *yCloud,
    int typeI, int typeJ);
 
std::vector<std::vector<int>> neighListO(
    double rcutoff, molSys::PointCloud<molSys::Point<double>, double> *yCloud,
    int typeI);
 
std::vector<std::vector<int>> halfNeighList(
    double rcutoff, molSys::PointCloud<molSys::Point<double>, double> *yCloud,
    int typeI = 1);
 
 
std::vector<std::vector<int>> neighbourListByIndex(
    molSys::PointCloud<molSys::Point<double>, double> *yCloud,
    std::vector<std::vector<int>> nList);
 
std::vector<std::vector<int>> getNewNeighbourListByIndex(
    molSys::PointCloud<molSys::Point<double>, double> *yCloud, double cutoff);
 
int clearNeighbourList(std::vector<std::vector<int>> &nList);
 
}  // namespace nneigh
 
#endif  // __NEIGHBOURS_H_