BackrubSegment.hh

Go to the documentation of this file.

// -*- 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
// (c) addressed to University of Washington UW TechTransfer, email: license@u.washington.edu.

/// @file protocols/backrub/BackrubSegment.hh
/// @brief definition/implmentation of BackrubSegment class
/// @author Colin A. Smith (colin.smith@ucsf.edu)


#ifndef INCLUDED_protocols_backrub_BackrubSegment_hh
#define INCLUDED_protocols_backrub_BackrubSegment_hh

// Core Headers
#include <core/kinematics/tree/Atom.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/id/AtomID.hh>
#include <core/types.hh>

// Protocols Headers

// Utility Headers
#include <utility/keys/Key3Vector.fwd.hh>

#include <utility/vector1.hh>


// C++ Headers

namespace protocols {
namespace backrub {

/// @brief a class for holind information about individual backrub segments
class BackrubSegment {

public:

  typedef utility::keys::Key3Vector<core::id::AtomID> BondAngleKey;

  BackrubSegment(
    core::id::AtomID start_atomid,
    core::id::AtomID start_atomid1,
    core::id::AtomID start_atomid2,
    core::id::AtomID end_atomid,
    core::Size size,
    core::Real max_angle_disp
  ):
    start_atomid_(start_atomid),
    start_atomid1_(start_atomid1),
    start_atomid2_(start_atomid2),
    end_atomid_(end_atomid),
    size_(size),
    max_angle_disp_(max_angle_disp),
    angle_disp_(0)
  {}

  /// @brief get AtomID of starting atom
  core::id::AtomID
  start_atomid() const
  {
    return start_atomid_;
  }

  /// @brief get AtomID of first atom along the path from start to end
  core::id::AtomID
  start_atomid1() const
  {
    return start_atomid1_;
  }

  /// @brief get AtomID of second atom along the path from start to end
  core::id::AtomID
  start_atomid2() const
  {
    return start_atomid2_;
  }

  /// @brief get AtomID of starting atom
  core::id::AtomID
  end_atomid() const
  {
    return end_atomid_;
  }

  /// @brief get the segment size
  core::Size
  size() const
  {
    return size_;
  }

  /// @brief get mainchain atom tree atoms 1 bond away from the start pivot
  void
  start_atoms1(
    core::pose::Pose const & pose,
    core::kinematics::tree::AtomCOP & start_atom_m1,
    core::kinematics::tree::AtomCOP & start_atom,
    core::kinematics::tree::AtomCOP & start_atom_p1
  ) const;

  /// @brief get mainchain atom tree atoms 2 bonds away from the start pivot
  void
  start_atoms2(
    core::pose::Pose const & pose,
    core::kinematics::tree::AtomCOP & start_atom_m2,
    core::kinematics::tree::AtomCOP & start_atom_m1,
    core::kinematics::tree::AtomCOP & start_atom,
    core::kinematics::tree::AtomCOP & start_atom_p1,
    core::kinematics::tree::AtomCOP & start_atom_p2
  ) const;

  /// @brief get a key representing the starting mainchain bond angle atoms
  BondAngleKey
  start_bond_angle_key(
    core::pose::Pose const & pose
  );

  /// @brief get mainchain atom tree atoms 1 bond away from the end pivot
  void
  end_atoms1(
    core::pose::Pose const & pose,
    core::kinematics::tree::AtomCOP & end_atom_m1,
    core::kinematics::tree::AtomCOP & end_atom,
    core::kinematics::tree::AtomCOP & end_atom_p1
  ) const;

  /// @brief get mainchain atom tree atoms 2 bonds away from the end pivot
  void
  end_atoms2(
    core::pose::Pose const & pose,
    core::kinematics::tree::AtomCOP & end_atom_m2,
    core::kinematics::tree::AtomCOP & end_atom_m1,
    core::kinematics::tree::AtomCOP & end_atom,
    core::kinematics::tree::AtomCOP & end_atom_p1,
    core::kinematics::tree::AtomCOP & end_atom_p2
  ) const;

  /// @brief get a key representing the ending mainchain bond angle atoms
  BondAngleKey
  end_bond_angle_key(
    core::pose::Pose const & pose
  );

  /// @brief get the current bond angle atoms referred to by a key
  static
  void
  bond_angle_atoms(
    core::pose::Pose const & pose,
    BackrubSegment::BondAngleKey bond_angle_key,
    core::kinematics::tree::AtomCOP & atom_m1,
    core::kinematics::tree::AtomCOP & atom,
    core::kinematics::tree::AtomCOP & atom_p1
  );

  /// @brief get maximum angular displacement
  core::Real
  max_angle_disp() const
  {
    return max_angle_disp_;
  }

  /// @brief get overall angular displacement
  core::Real
  angle_disp() const
  {
    return angle_disp_;
  }

private:

  core::id::AtomID start_atomid_;
  core::id::AtomID start_atomid1_;
  core::id::AtomID start_atomid2_;
  core::id::AtomID end_atomid_;
  core::Size size_;
  core::Real max_angle_disp_;
  core::Real angle_disp_;
  // to be implemented
  //utility::histogram<float> > attempted_moves_;
  //utility::histogram<float> > accepted_moves_;
};

} // moves
} // protocols

#endif