HPatchCalculator.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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/// @file protocols/toolbox/PoseMetricCalculators/HPatchCalculator.hh
/// @brief A Pose metric which will keep track of the SASA-based hpatch score of a Pose object
/// @author Ron Jacak

#ifndef INCLUDED_protocols_toolbox_pose_metric_calculators_HPatchCalculator_hh
#define INCLUDED_protocols_toolbox_pose_metric_calculators_HPatchCalculator_hh

#include <core/pose/metrics/PoseMetricCalculatorBase.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/types.hh>
#include <basic/MetricValue.fwd.hh>
#include <core/id/AtomID.fwd.hh>

#include <map>

#include <utility/vector1.hh>

namespace protocols {
namespace toolbox {
namespace pose_metric_calculators {

class HPatchCalculator : public core::pose::metrics::StructureDependentCalculator {

public:
  HPatchCalculator( bool remove_nonprotein_res = false );
  ~HPatchCalculator();

public:
  core::pose::metrics::PoseMetricCalculatorOP clone() const { return new HPatchCalculator( remove_nonprotein_res_ ); };

protected:
  virtual void lookup( std::string const & key, basic::MetricValueBase* valptr ) const;
  virtual std::string print( std::string const & key ) const;
  virtual void recompute( core::pose::Pose const & this_pose );

private:
  core::Real total_hpatch_score_;
  bool remove_nonprotein_res_;
  std::map< Size, std::pair< core::Real, core::Real > > patch_scores_;
  std::map< Size, utility::vector1< core::id::AtomID > > atoms_in_patches_;
};

} // namespace pose_metric_calculators
} // namespace toolbox
} // namespace protocols

#endif