RepGrid.hh

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//
// (c) Copyright Rosetta Commons Member Institutions.
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// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
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/// @file   src/protocols/qsar/scoring_grid/AtrRepGrid.hh
/// @author Sam DeLuca

#ifndef INCLUDED_protocols_qsar_scoring_grid_RepGrid_hh
#define INCLUDED_protocols_qsar_scoring_grid_RepGrid_hh

#include <protocols/qsar/scoring_grid/RepGrid.fwd.hh>
#include <protocols/qsar/scoring_grid/SingleGrid.hh>
#include <utility/vector1.fwd.hh>
#include <numeric/xyzVector.hh>

#include <utility/vector1.hh>


namespace protocols {
namespace qsar {
namespace scoring_grid {

class RepGrid : public SingleGrid
{
public:
  RepGrid();
  virtual void refresh(core::pose::Pose const & pose, core::Vector const & center, core::Size const & ligand_chain_id_to_exclude);
  virtual void refresh(core::pose::Pose const & pose, core::Vector const & center);
  virtual void refresh(core::pose::Pose const & pose, core::Vector const & center,utility::vector1<core::Size> ligand_chain_ids_to_exclude);
  /// @brief serialize the SingleGrid to a json_spirit object
  virtual utility::json_spirit::Value serialize();
  /// @brief deserialize a json_spirit object to a SingleGrid
  virtual void deserialize(utility::json_spirit::mObject data);
  void parse_my_tag(utility::tag::TagPtr const tag);

private:
  core::Real radius_;
  core::Real bb_; // score for a clash with a backbone atom
  core::Real sc_; // score for a clash with a side-chain atom
  core::Real ligand_; // score for a clash with a non-protein atom
};




}
}
}
#endif /* ATRREPGRID_HH_ */