GridManager.hh

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// -*- mode:c++;tab-width:2;indent-tabs-mode:t;show-trailing-whitespace:t;rm-trailing-spaces:t -*-
// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
// (c) This file is part of the Rosetta software suite and is made available under license.
// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
// (c) For more information, see http://www.rosettacommons.org. Questions about this can be
// (c) addressed to University of Washington UW TechTransfer, email: license@u.washington.edu.

/// @file   src/protocols/qsar/scoring_grid/GridManager.hh
/// @author Sam DeLuca

#ifndef INCLUDED_protocols_qsar_scoring_grid_GridManager_hh
#define INCLUDED_protocols_qsar_scoring_grid_GridManager_hh



#include <protocols/qsar/scoring_grid/GridManager.fwd.hh>
#include <protocols/jd2/Job.fwd.hh>
#include <protocols/qsar/qsarMap.fwd.hh>
#include <protocols/qsar/scoring_grid/GridBase.fwd.hh>

#include <core/types.hh>
#include <core/conformation/Residue.fwd.hh>
#include <core/pose/Pose.fwd.hh>

#include <utility/vector1.hh>
#include <utility/tag/Tag.fwd.hh>
#include <utility/json_spirit/json_spirit_writer.h>
#include <utility/json_spirit/json_spirit_reader.h>

#include <string>
#include <map>



namespace protocols {
namespace qsar {
namespace scoring_grid {

typedef std::map<std::string,GridBaseOP> GridMap;
typedef std::map<std::string,core::Real> ScoreMap;

class GridManager
{
public:
  static GridManager* get_instance();
  ///@brief reset GridManager to the default settings
  void reset();
  ///@brief should grid scores be normalized?
  void set_normalized(bool normalized);
  ///@brief set width (must be done before initialization)
  void set_width(core::Real width);
  ///@brief set resolution (must be done before initialization)
  void set_resolution(core::Real resolution);
  ///@brief set ligand chain (must be done before initialization)
  void set_chain(char chain);
  ///@brief make a new grid from grid tag, and insert it into the grid manager
  void make_new_grid(utility::tag::TagPtr const tag);
  ///@brief insert a grid pointer into the grid manager
  void insert_grid(std::string const name,GridBaseOP const grid);
  ///@brief set the qsar_map
  void set_qsar_map(qsarMapOP qsar_map);
  ///@brief is a qsar map attached to the grid manager?
  bool is_qsar_map_attached();
  ///@brief given a grid type, return a pointer to the grid
  GridBaseOP get_grid(std::string const & grid_name);
  ///@brief get a list of grid names
  utility::vector1<std::string> get_grid_names();
  ///@brief return the total score of a residue on the grid
  core::Real total_score(core::conformation::Residue const & residue);
  ///@brief return the total score of a chain on the grid
  core::Real total_score(core::pose::Pose const & pose, core::Size const chain_id);
  ///@brief get a map of scoring terms and scores for each term given a residue and atom number
  std::map<std::string,core::Real> atom_score(core::pose::Pose const & pose, core::conformation::Residue const & residue, core::Size atomindex );
  ///@brief recalculate all grids for a pose.  This must be called if the backbone or sidechain conformations change!
  void update_grids(core::pose::Pose const & pose, core::Vector const & center, core::Size const & ligand_chain_id_to_exclude);
  ///@brief recalculate all grids for a pose.  This must be called if the backbone or sidechain conformations change!
  void update_grids(core::pose::Pose const & pose, core::Vector const & center,utility::vector1<core::Size> ligand_chain_ids_to_exclude);
  ///@brief recalculate all grids for a pose.  This must be called if the backbone or sidechain conformations change!
  void update_grids(core::pose::Pose const & pose, core::Vector const & center);
  ///@brief initialize all grids and fill with 0s given a center point
  void initialize_all_grids(core::Vector const & center);
  ///@brief return the number of grids in the manager
  core::Size size();
  ///@brief get a map of cached scores
  ScoreMap get_cached_scores();
  ///@brief append all cached scores to a current job
  void append_cached_scores(jd2::JobOP job);
  ///@brief write all grids out using the BRIX format
  void write_grids(std::string prefix);
    ///@brief check to see if all atoms in the ligand are in the grid
    bool is_in_grid(core::conformation::Residue const & residue);

private:
  GridManager();
  GridManager(GridManager const &);
  GridManager const & operator = (GridManager const & );
  //GridManager(core::Real width,core::Real resolution);

  /// @brief serialize the current map to a JSON object.  There is no public interface for this because the grid manager takes care of it on its own
  utility::json_spirit::Value serialize();
  /// @brief deserialize the JSON object to a map.  There is no public interface for this because the grid manager takes care of it on its own
  void deserialize(utility::json_spirit::mArray data);

private:
  static GridManager * instance_;

  std::map<std::string,GridMap> grid_map_cache_;

  std::map<std::string,core::Real> grid_weights_;

  GridMap grid_map_;
  ScoreMap score_map_;
  std::string last_tag_;
  core::Real width_;
  core::Real resolution_;
  qsar::qsarMapOP qsar_map_;
  bool initialized_;
  char chain_;
  bool normalized_;
};

}
}
}

#endif /* GRIDMANAGER_HH_ */