PerturbRotamerSidechainMover.hh

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// vi: set ts=2 noet:
//
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/// @file protocols/simple_moves/sidechain_moves/PerturbRotamerSidechainMover.hh
/// @brief definition of PerturbRotamerSidechainMover class and functions
/// @author Oliver Lange (oliver.lange@tum.de) adapted from Colin A. Smith's code


#ifndef INCLUDED_protocols_simple_moves_sidechain_moves_PerturbRotamerSidechainMover_hh
#define INCLUDED_protocols_simple_moves_sidechain_moves_PerturbRotamerSidechainMover_hh

// Unit Headers
#include <protocols/simple_moves/sidechain_moves/PerturbRotamerSidechainMover.fwd.hh>
#include <protocols/simple_moves/sidechain_moves/SidechainMoverBase.hh>

// Protocols Headers
#include <protocols/canonical_sampling/MetropolisHastingsMover.fwd.hh>
#include <protocols/canonical_sampling/ThermodynamicMover.hh>

// Core Headers
#include <core/pack/task/TaskFactory.fwd.hh>
#include <core/chemical/ResidueType.fwd.hh>
#include <core/pack/task/PackerTask.fwd.hh>
#include <core/pose/Pose.fwd.hh>

#include <core/pack/dunbrack/DunbrackRotamer.hh>
#include <core/id/DOF_ID_Range.fwd.hh>

#include <core/pack/dunbrack/DunbrackRotamer.fwd.hh>
#include <core/pack/dunbrack/RotamerLibrary.fwd.hh>

// Numeric Headers
#include <numeric/random/random.hh>

// Utility headers
#include <utility/vector1.hh>

namespace protocols {
namespace simple_moves {
namespace sidechain_moves {

/// @brief class for non-discrete side chain sampling using Dunbrack rotamer probabilities/distributions
class PerturbRotamerSidechainMover : public protocols::simple_moves::sidechain_moves::SidechainMoverBase {

public:
  typedef SidechainMoverBase Parent;
  /// @brief default constructor
  PerturbRotamerSidechainMover();

  /// @brief constructor with user provided rotamer library
  PerturbRotamerSidechainMover(
    core::pack::dunbrack::RotamerLibrary const & rotamer_library
  );

  PerturbRotamerSidechainMover(
    PerturbRotamerSidechainMover const & mover
  );

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

  virtual
  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
  );

  virtual void
  make_chi_move(
    core::conformation::Residue const& residue,
    ChiVector const& old_chi,
    ChiVector&  new_chi
  );

  virtual std::string get_name() const;

  virtual core::Real
  compute_proposal_density(
    core::conformation::Residue const & new_residue,
    core::Size const resnum,
    core::chemical::ResidueType const & old_res_type,
    ChiVector const & old_chi
  ) const;

  void set_temperature( core::Real setting ) {
    temperature_ = setting;
  }

  core::Real temperature() const {
    return temperature_;//temperature_;
  }

protected:
  void set_defaults();
public:
  typedef utility::vector1< core::pack::dunbrack::DunbrackRotamerSampleData > RotamerList;
  void build_rotamer_list(
    core::conformation::Residue const&,
    bool filter, /* filter out low probabilities p<0.01 */
    RotamerList&
  ) const;

  //helper function
  void compute_rotdensities(
    RotamerList const&,
    ChiVector const& old_chi,
    ChiVector const& new_chi,
    core::Real& within_rot_density
  ) const;


private:
  //the dunbrack rotamers std-deviation can be scaled ... this is similar to a temperature;
  // 1.0 means the standard dunbrack probabilities are used --- does that mean cryo-temperature ?
  core::Real temperature_;
}; //PerturbRotamerSidechainMover


} // sidechain_moves
} // simple_moves
} // protocols

#endif