grid.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 <Eigen/Core>
#include <vector>
#include <deque>
#include "pteros/core/selection.h"
#include <unsupported/Eigen/CXX11/Tensor>
 
namespace pteros {    
 
    class GridCell {
    public:
        void add_point(int ind, Vector3f_const_ref crd);
        void clear();
        int get_index(int i) const {return indexes[i];}       
        const std::vector<int>& get_indexes() const {return indexes;}
        Eigen::Vector3f get_coord(int i) const {return coords[i];}
        size_t size() const {return indexes.size();}
 
        Eigen::Vector3f get_average_coord();
 
    private:
        std::vector<int> indexes;
        std::vector<Eigen::Vector3f> coords;
    };
 
    class Grid {
    public:
        Grid(){}
        Grid(int X, int Y, int Z){ resize(X,Y,Z); }
        virtual ~Grid(){}
 
        void clear();
        void resize(int X, int Y, int Z);
        GridCell& cell(int i, int j, int k){ return data(i,j,k); }
        GridCell& cell(Vector3i_const_ref ind){ return data(ind(0),ind(1),ind(2)); }
        const GridCell& cell(Vector3i_const_ref ind) const { return data(ind(0),ind(1),ind(2)); }
 
        void populate(const Selection& sel,bool abs_index = false);
 
        void populate(const Selection& sel,
                      Vector3f_const_ref min,
                      Vector3f_const_ref max,
                      bool abs_index);
 
        void populate_periodic(const Selection& sel,
                               Vector3i_const_ref pbc_dims = fullPBC,
                               bool abs_index = false);
 
        void populate_periodic(const Selection& sel,
                               const PeriodicBox& box,
                               Vector3i_const_ref pbc_dims = fullPBC,
                               bool abs_index = false);
    private:
        Eigen::Tensor<GridCell,3> data;
    };
 
}