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

/// @file   core/pack/task/ResfileReader.hh
/// @brief  header of classes for resfile options
/// @author Gordon Lemmon

#ifndef INCLUDED_protocols_ligand_docking_TetherLigand_hh
#define INCLUDED_protocols_ligand_docking_TetherLigand_hh

// Unit Headers

#include <core/scoring/constraints/Constraint.fwd.hh>

// Package Headers
#include <protocols/moves/Mover.hh>

//// Scripter Headers
#include <utility/tag/Tag.fwd.hh>
#include <protocols/moves/DataMap.fwd.hh>
#include <protocols/filters/Filter.fwd.hh>

#include <utility/vector1.hh>



///////////////////////////////////////////////////////////////////////

namespace protocols {
namespace ligand_docking {

///@brief
class TetherLigand : public protocols::moves::Mover
{
public:
  TetherLigand();
  TetherLigand(const char & chain, const core::Real & angstroms);
  virtual ~TetherLigand();
  TetherLigand(TetherLigand const & that);

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

  virtual std::string get_name() const;

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

  core::scoring::constraints::ConstraintCOP const &
  get_ligand_tether() const;

private:
  char chain_;
  core::Real angstroms_; //size of one stdev for ligand restraint
  core::scoring::constraints::ConstraintCOP ligand_tether_;
};

core::scoring::constraints::ConstraintCOP
restrain_ligand_nbr_atom(
  core::Size const lig_id,
  core::Real const stddev_Angstroms,
  core::pose::Pose & pose
);

} //namespace ligand_docking
} //namespace protocols

#endif