selection_parser.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 <string>
#include <vector>
#include <memory>
 
#include "pteros/core/system.h"
#include "peglib.h"
 
namespace pteros {
 
// Custom annoation for peglib ast structure
struct MyAstAnnotation {
    bool is_coord_dependent;
    std::vector<int> precomputed;
    float numeric_value;
};
 
typedef peg::AstBase<MyAstAnnotation> MyAst;
typedef std::function<void(std::vector<int>&)> result_func_t;
 
class SelectionParser{
public:
    bool has_coord;  //There are coordinates in selection
    SelectionParser(std::vector<int>* subset = nullptr);
    virtual ~SelectionParser();
    void create_ast(std::string& sel_str, System *system);
    void apply_ast(std::size_t fr, std::vector<int>& result);
 
private:
    std::shared_ptr<MyAst> tree;
 
    // AST evaluation stuff
    System* sys;
    int Natoms;
    int frame;    
 
    void eval_node(const std::shared_ptr<MyAst> &node, std::vector<int>& result);
    std::function<float(int)> get_numeric(const std::shared_ptr<MyAst>& node);
    Eigen::Vector3f get_vector(const std::shared_ptr<MyAst> &node);
 
    std::vector<int>* starting_subset;
    std::vector<int>* current_subset;
 
    void precompute(std::shared_ptr<MyAst> &node);
    void optimize_numeric(std::shared_ptr<MyAst> &node);
};
 
}