TrialCounterObserver.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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/// @file /protocols/canonical_sampling/TrialCounterObserver.hh
/// @brief
/// @author

#ifndef INCLUDED_protocols_canonical_sampling_TrialCounterObserver_hh
#define INCLUDED_protocols_canonical_sampling_TrialCounterObserver_hh

// Unit Headers
//#include <protocols/canonical_sampling/TrialCounterObserver.fwd.hh>

// Project Headers
#include <protocols/canonical_sampling/MetropolisHastingsMover.fwd.hh>
#include <protocols/canonical_sampling/ThermodynamicObserver.hh>
#include <protocols/canonical_sampling/MultiTemperatureTrialCounter.hh>
#include <core/id/DOF_ID_Range.hh>
#include <core/id/TorsionID_Range.hh>
#include <core/pose/Pose.fwd.hh>
#include <protocols/moves/Mover.hh>

// Utility Headers
#include <core/types.hh>

namespace protocols {
namespace canonical_sampling {

///@details
class TrialCounterObserver : public protocols::canonical_sampling::ThermodynamicObserver {

public:

  ///@brief
  TrialCounterObserver();

  virtual
  ~TrialCounterObserver();

  virtual std::string get_name() const;

  virtual protocols::moves::MoverOP clone() const;

  void
  parse_my_tag(
     utility::tag::TagPtr const tag,
     protocols::moves::DataMap & data,
     protocols::filters::Filters_map const & filters,
     protocols::moves::Movers_map const & movers,
     core::pose::Pose const & pose
  );

  /// @brief callback executed before any Monte Carlo trials
  virtual
  void
  initialize_simulation(
    core::pose::Pose & pose,
    protocols::canonical_sampling::MetropolisHastingsMover const & metropolis_hastings_mover,
    core::Size cycle   //non-zero if trajectory is restarted
  );

  /// @brief callback executed after the Metropolis criterion is evaluated
  virtual
  void
  observe_after_metropolis(
    protocols::canonical_sampling::MetropolisHastingsMover const & metropolis_hastings_mover
  );

  /// @brief callback executed after all Monte Carlo trials
  virtual
  void
  finalize_simulation(
    core::pose::Pose & pose,
    protocols::canonical_sampling::MetropolisHastingsMover const & metropolis_hastings_mover
  );

  /// @brief return false here if a valid pose is not required for "observe"
  /// i.e. a trialcounter
  virtual
  bool
  requires_pose() { return false; }

private:
  protocols::canonical_sampling::MultiTemperatureTrialCounter counters_;
  std::string file_;
}; //end protocols::canonical_sampling::TrialCounterObserver

} //namespace canonical_sampling
} //namespace protocols

#endif // INCLUDED_protocols_canonical_sampling_TrialCounterObserver_HH