AtomTreeMinimizer.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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/// @file   core/optimization/AtomTreeMinimizer.hh
/// @brief  High-level atom tree minimizer class
/// @author Phil Bradley


#ifndef INCLUDED_core_optimization_AtomTreeMinimizer_hh
#define INCLUDED_core_optimization_AtomTreeMinimizer_hh

// Unit headers
#include <core/optimization/AtomTreeMinimizer.fwd.hh>

// Package headers
#include <core/optimization/MinimizerOptions.fwd.hh>
#include <core/optimization/NumericalDerivCheckResult.fwd.hh>
// AUTO-REMOVED #include <core/optimization/types.hh>

// Project headers
#include <core/kinematics/MoveMap.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>

// Utility headers
#include <utility/pointer/ReferenceCount.hh>

#include <core/types.hh>
#include <utility/vector1.hh>



namespace core {
namespace optimization {


/// @brief High-level atom tree minimizer class
class AtomTreeMinimizer : public utility::pointer::ReferenceCount
{

public:

  // c-tor
  AtomTreeMinimizer();

  virtual ~AtomTreeMinimizer();

  /// @brief run minimization and return the final score at minimization's conclusion.
  /// Virtual allowing derived classes to mascarade as AtomTreeMinimizers.
  /// Non-const so that it can modify its deriv_check_result_ object.
  virtual
  Real
  run(
    pose::Pose & pose,
    kinematics::MoveMap const & move_map,
    scoring::ScoreFunction const & scorefxn,
    MinimizerOptions const & options
  );

  /// @brief After minimization has concluded, the user may access the deriv-check result,
  /// assuming that they have run the AtomTreeMinimizer with deriv_check = true;
  NumericalDerivCheckResultOP
  deriv_check_result() const;

private:

  NumericalDerivCheckResultOP deriv_check_result_;

}; // AtomTreeMinimizer


} // namespace optimization
} // namespace core


#endif // INCLUDED_core_optimization_AtomTreeMinimizer_HH