ResidueTorsionRestraints.hh

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// vi: set ts=2 noet:
//
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/// @file   protocols/ligand_docking/ResidueTorsionRestraints.hh
///
/// @brief
/// @author Ian W. Davis


#ifndef INCLUDED_protocols_ligand_docking_ResidueTorsionRestraints_hh
#define INCLUDED_protocols_ligand_docking_ResidueTorsionRestraints_hh

#include <core/pose/Pose.fwd.hh>
#include <core/scoring/constraints/Constraint.hh> ///TODO .fwd fails (why?)
#include <core/scoring/constraints/ConstraintSet.fwd.hh>
#include <protocols/ligand_docking/ResidueTorsionRestraints.fwd.hh>
#include <utility/pointer/ReferenceCount.hh>
#include <set>
#include <core/types.hh>

#include <utility/vector1.hh>


namespace protocols {
namespace ligand_docking {

///@brief Manages harmonic restraints on torsions, so they can be turned off for packing.
///
///@details Restraints are created when object is created, so they start off enabled.
/// I had to change from a PoseOP in the constructor to Pose references in enable/disable
/// because Movers only get Pose references, not PoseOPs.
/// Do not try to use one of these with multiple different poses, or surely the C++ gods will smite thee.
///
class ResidueTorsionRestraints : public utility::pointer::ReferenceCount
{
public:

  ///@brief Establishes initial constraints set -- constraints start off enabled.
  ResidueTorsionRestraints(
    core::pose::Pose & pose,
    core::Size resid,
    core::Real stddev_degrees
  );
  virtual ~ResidueTorsionRestraints() {}

  ///@brief Constrain residue torsions for specified pose.
  virtual void enable( core::pose::Pose & pose );

  ///@brief Remove residue torsions constraints added by this object (if any).
  virtual void disable( core::pose::Pose & pose );

  bool operator==(const ResidueTorsionRestraints &other);

private:

  ///@brief Shared logic for creating torsional constraints
  virtual void setup_constraints(core::pose::Pose & pose);

  ///@brief Shared logic; returns old_constraints without my_constraints_
  virtual
  core::scoring::constraints::ConstraintSetOP
  without_my_constraints(
    core::scoring::constraints::ConstraintSetCOP old_constraints,
    std::set< core::scoring::constraints::ConstraintCOP > & removed_constraints
  );

  core::Size resid_;
  core::Real stddev_degrees_;
  /// Constraints that were created and added by this object.
  /// We compare by to_string() names rather than object identity
  /// because copying a Pose creates a deep copy of its constraints.
  std::set< std::string > my_constraints_;
  // Values from the last time a pose was disabled():
  utility::vector1< core::Real > old_chi_;
  std::set< core::scoring::constraints::ConstraintCOP > old_constraints_;

}; // ResidueTorsionRestraints


} // namespace ligand_docking
} // namespace protocols

#endif // INCLUDED_protocols_ligand_docking_ResidueTorsionRestraints_HH