SolvationMetaGrid.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/ligand_docking/scoring_grid/SolvationMetaGrid.hh
/// @author Sam DeLuca


#ifndef INCLUDED_protocols_qsar_scoring_grid_SolvationMetaGrid_hh
#define INCLUDED_protocols_qsar_scoring_grid_SolvationMetaGrid_hh

#include <protocols/qsar/scoring_grid/SolvationMetaGrid.fwd.hh>

#include <protocols/qsar/scoring_grid/SolvationGrid.hh>
#include <protocols/qsar/scoring_grid/GridBase.hh>

#include <map>

namespace protocols {
namespace qsar {
namespace scoring_grid {

class SolvationMetaGrid : public GridBase
{
public:
  SolvationMetaGrid();
  virtual ~SolvationMetaGrid();
  /// @brief initialize a grid of zeros with a given centerpoint, width and resolution (in angstroms).
  virtual void initialize(core::Vector const & center, core::Real width, core::Real resolution);
  /// @brief populate the grid with values based on a passed pose
  virtual void refresh(core::pose::Pose const & pose, core::Vector const & center, core::Size const & ligand_chain_id_to_exclude);
  /// @brief populate the grid with values based on a passed pose
  virtual void refresh(core::pose::Pose const & pose, core::Vector const & center,utility::vector1<core::Size> ligand_chain_ids_to_exclude);
  /// @brief populate the grid with values based on a passed pose
  virtual void refresh(core::pose::Pose const & pose, core::Vector const & center);
  /// @setup a grid based on RosettaScripts input
  virtual void parse_my_tag(utility::tag::TagPtr const tag);
  /// @brief return the current score of a residue using the current grid
  virtual core::Real score(core::conformation::Residue const & residue, core::Real const max_score, qsarMapOP qsar_map);
  /// @brief return the current score of an atom using the current grid
  virtual core::Real atom_score(core::conformation::Residue const & residue, core::Size atomno, qsarMapOP qsar_map);
  /// @brief get the type of the grid
  virtual std::string get_type();
  /// @brief set the chain the grid applies to
  virtual void set_chain(char chain);
  /// @brief output a BRIX formatted grid.  This really does not work well but is being left for legacy purposes
  virtual void dump_BRIX(std::string const & prefix);
  /// @brief Serialize the GridBase object into a json_spirit Value
  virtual utility::json_spirit::Value serialize();
  /// @brief deserialize a json spirit Value into a GridBase object
  virtual void deserialize(utility::json_spirit::mObject data);
    /// @brief determine if all residue atoms are in a grid
    virtual bool is_in_grid(core::conformation::Residue const & residue);
private:
    std::string type_;
    std::map<core::ShortSize,SingleGridOP> grid_map_;
};

}
}
}


#endif /* SOLVATIONMETAGRID_HH_ */