StepWiseProteinCCD_Closer.hh

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// -*- mode:c++;tab-width:2;indent-tabs-mode:t;show-trailing-whitespace:t;rm-trailing-spaces:t -*-
// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
// (c) This file is part of the Rosetta software suite and is made available under license.
// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
// (c) For more information, see http://www.rosettacommons.org. Questions about this can be
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/// @file SWA_ProteinCCD_Closer.hh
/// @brief
/// @detailed
///
/// @author Rhiju Das


#ifndef INCLUDED_protocols_swa_protein_StepWiseProteinCCD_Closer_HH
#define INCLUDED_protocols_swa_protein_StepWiseProteinCCD_Closer_HH

#include <core/pose/Pose.fwd.hh>
#include <core/id/TorsionID.hh>
#include <core/kinematics/MoveMap.hh>
#include <protocols/swa/StepWiseJobParameters.fwd.hh>
// AUTO-REMOVED #include <protocols/swa/StepWisePoseSampleGenerator.hh>
#include <protocols/moves/Mover.hh>
#include <protocols/loops/Loop.hh>
#include <utility/vector1.hh>

//Auto Headers
#include <protocols/swa/StepWisePoseSampleGenerator.fwd.hh>

namespace protocols {
namespace swa {
namespace protein {

  /////////////////////////////////////////////////////////////////////////////////////////////////
  class StepWiseProteinCCD_Closer: public protocols::moves::Mover {
  public:

    //constructor!
    StepWiseProteinCCD_Closer(
                               protocols::swa::StepWisePoseSampleGeneratorOP sample_generator,
                               protocols::swa::StepWiseJobParametersOP job_parameters );

    //destructor -- necessary?
    ~StepWiseProteinCCD_Closer();

    /// @brief Apply the minimizer to one pose
    virtual void apply( core::pose::Pose & pose_to_visualize );

  virtual std::string get_name() const;


    utility::vector1< utility::vector1< core::Real > > const & main_chain_torsion_set_lists() const;
    utility::vector1< core::id::TorsionID > const & which_torsions() const;

    void
    set_ccd_close_res( Size const value ){ ccd_close_res_ = value;}

  private:

    bool
    CCD_loop_close( core::pose::Pose & pose );

    void
    CCD_loop_close_sample_omega_recursively( core::pose::Pose & pose, int const offset );

    void
    setup_torsions( core::pose::Pose const & pose );

    void
    figure_out_loop( core::pose::Pose const & pose );

    void
    grab_main_chain_torsion_set_list( core::pose::Pose const & pose );

    void
    save_phi_psi_omega_over_loop_residues( core::pose::Pose const & pose );

    void
    restore_phi_psi_omega_over_loop_residues( core::pose::Pose & pose );

    void
    restore_phi_psi_over_loop_residues( core::pose::Pose & pose );

  private:

    protocols::swa::StepWisePoseSampleGeneratorOP sample_generator_;

    utility::vector1< Size > working_bridge_res_;
    utility::vector1< Size > moving_residues_;
    utility::vector1< bool > is_pre_proline_;
    Size ccd_close_res_;

    loops::Loop loop_;
    core::kinematics::MoveMap mm_;

    utility::vector1< core::id::TorsionID >  which_torsions_;
    utility::vector1< utility::vector1< core::Real > > main_chain_torsion_sets_for_moving_residues_;

    utility::vector1< core::Real > main_chain_torsion_set_for_moving_residues_save_;

    bool const verbose_;

    Size pose_count_;
  };

} //swa
} // protocols

}
#endif