distance_search_contacts.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 "distance_search_base.h"
 
namespace pteros {
 
 
class DistanceSearchContacts: public DistanceSearchBase {
protected:
    // Implements logic for calling search_between_cells() or search_inside_cell()
    // with correct grids in derived classes
    virtual void search_planned_pair(const PlannedPair& pair,
                                     std::vector<Eigen::Vector2i> &pairs_buffer,
                                     std::vector<float> &distances_buffer) = 0;
 
    void do_search();
 
    void search_between_cells(const PlannedPair &pair,
                              const Grid &grid1,
                              const Grid &grid2,
                              std::vector<Eigen::Vector2i> &pairs_buffer,
                              std::vector<float> &distances_buffer);
 
    void search_inside_cell(const PlannedPair &pair,
                            const Grid &grid,
                            std::vector<Eigen::Vector2i> &pairs_buffer,
                            std::vector<float> &distances_buffer);
 
    // Pointers to search results
    std::vector<Eigen::Vector2i>* pairs;
    std::vector<float>* distances;
 
    void compute_chunk(int b, int e,
                       std::vector<Eigen::Vector2i> &pairs_buf,
                       std::vector<float> &dist_buf);
};
 
}