AbrelaxMover.hh

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// vi: set ts=2 noet:
//
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/// @file protocols/abinitio/AbrelaxMover.cc
/// @author Oliver Lange
/// @author Christopher Miles (cmiles@uw.edu)
/// @brief This class will be handled to a SampleProtocol as a control instance
/// @detailed responsibilities:
///           know which chainbreaks to penalize and close
///           know which jumps to use during sampling, which (if any) to keep after loop-closing
///           supply a JumpMover if jumps should be moved
///           supply a MoveMap
///           supply a "StrictMoveMap": the protocol should not move anything that is dissallowed in strict_movemap(),
///                      it should try to move just stuff in movemap()

#ifndef INCLUDED_protocols_abinitio_AbrelaxMover_hh
#define INCLUDED_protocols_abinitio_AbrelaxMover_hh

// Unit Headers
#include <protocols/abinitio/AbrelaxMover.fwd.hh>
// AUTO-REMOVED #include <protocols/abinitio/FragmentSampler.hh>
#include <protocols/moves/Mover.hh>
#include <protocols/loops/loop_closure/ccd/SlidingWindowLoopClosure.fwd.hh>
#include <protocols/relax/RelaxProtocolBase.fwd.hh>

// Package Headers
#include <protocols/topology_broker/TopologyBroker.fwd.hh>
// AUTO-REMOVED #include <protocols/checkpoint/CheckPointer.hh>

// Project Headers
#include <core/types.hh>
#include <core/pose/Pose.fwd.hh>

// C++ headers
#include <string>

#include <protocols/abinitio/FragmentSampler.fwd.hh>
#include <utility/vector1.hh>


namespace protocols {
namespace abinitio {

class AbrelaxMover : public moves::Mover {
public:
  AbrelaxMover();

  virtual ~AbrelaxMover();

  virtual void apply( core::pose::Pose &pose );

  virtual std::string get_name() const;

  void set_defaults();

  void clear(); //set's all pointers to zero

  virtual moves::MoverOP fresh_instance() const { return new AbrelaxMover(); }

  FragmentSamplerOP sampling_protocol();

  relax::RelaxProtocolBaseCOP relax_protocol() const;

  relax::RelaxProtocolBaseOP relax_protocol();

  loops::loop_closure::ccd::SlidingWindowLoopClosureOP closure_protocol();

  void sampling_protocol( FragmentSamplerOP set);

  void relax_protocol( relax::RelaxProtocolBaseOP set );

  void closure_protocol( loops::loop_closure::ccd::SlidingWindowLoopClosureOP set );

  void post_loop_closure_protocol( moves::MoverOP move );  //e.g. to idealize after loop-closing

  void pre_loop_closure_protocol( moves::MoverOP move ); //e.g. to idealize after loop-closing

  topology_broker::TopologyBrokerOP topology_broker();

private:
  void close_with_idealization( core::pose::Pose &pose);

  topology_broker::TopologyBrokerOP topology_broker_;

  FragmentSamplerOP sampling_protocol_;
  loops::loop_closure::ccd::SlidingWindowLoopClosureOP loop_closure_protocol_;
  relax::RelaxProtocolBaseOP relax_protocol_;
  moves::MoverOP post_loop_closure_protocol_;
  moves::MoverOP pre_loop_closure_protocol_;

  bool b_return_unrelaxed_fullatom_;
};

}
}

#endif  // INCLUDED_protocols_abinitio_AbrelaxMover_hh