distance_search_within.h

/*
 * This file is a part of
 *
 * ============================================
 * ###   Pteros molecular modeling library  ###
 * ============================================
 *
 * https://github.com/yesint/pteros
 *
 * (C) 2009-2021, Semen Yesylevskyy
 *
 * All works, which use Pteros, should cite the following papers:
 *
 *  1.  Semen O. Yesylevskyy, "Pteros 2.0: Evolution of the fast parallel
 *      molecular analysis library for C++ and python",
 *      Journal of Computational Chemistry, 2015, 36(19), 1480–1488.
 *      doi: 10.1002/jcc.23943.
 *
 *  2.  Semen O. Yesylevskyy, "Pteros: Fast and easy to use open-source C++
 *      library for molecular analysis",
 *      Journal of Computational Chemistry, 2012, 33(19), 1632–1636.
 *      doi: 10.1002/jcc.22989.
 *
 * This is free software distributed under Artistic License:
 * http://www.opensource.org/licenses/artistic-license-2.0.php
 *
*/
 
 
#pragma once
 
#include "pteros/core/selection.h"
 
namespace pteros {       
 
class DistanceSearchWithin {
public:
    DistanceSearchWithin();
 
    DistanceSearchWithin(float d,
                           const Selection& src,
                           bool absolute_index = false,
                           Vector3i_const_ref pbc = fullPBC);
 
    virtual ~DistanceSearchWithin();
 
    void setup(float d,
               const Selection& src,
               bool absolute_index = false,
               Vector3i_const_ref pbc = fullPBC);
 
    void search_within(Vector3f_const_ref coord,
                       std::vector<int> &res);
 
    void search_within(const Selection& target,
                       std::vector<int> &res,
                       bool include_self=true);
 
private:
    class DistanceSearchWithinImpl;
    std::unique_ptr<DistanceSearchWithinImpl> p;
};
 
}