HbaGrid.hh

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// (c) Copyright Rosetta Commons Member Institutions.
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/// @file   src/protocols/qsar/scoring_grid/HbaGrid.hh
/// @author Sam DeLuca

#ifndef INCLUDED_protocols_qsar_scoring_grid_HbaGrid_hh
#define INCLUDED_protocols_qsar_scoring_grid_HbaGrid_hh

#include <protocols/qsar/scoring_grid/HbaGrid.fwd.hh>
#include <protocols/qsar/scoring_grid/SingleGrid.hh>
#include <numeric/interpolation/spline/SplineGenerator.hh>

#include <utility/vector1.hh>



namespace protocols {
namespace qsar {
namespace scoring_grid {

class HbaGrid : public SingleGrid
{
public:
  HbaGrid();
  virtual ~HbaGrid();
  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);
  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 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:
  numeric::interpolation::spline::InterpolatorOP lj_spline_;

};

}
}
}

#endif /* HBAGRID_FWD_HH_ */