UnconstrainedTorsionsMover.hh

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


#ifndef INCLUDED_protocols_ligand_docking_UnconstrainedTorsionsMover_hh
#define INCLUDED_protocols_ligand_docking_UnconstrainedTorsionsMover_hh

#include <core/pose/Pose.fwd.hh>
#include <protocols/ligand_docking/ResidueTorsionRestraints.hh> ///TODO make this a .fwd
#include <protocols/ligand_docking/UnconstrainedTorsionsMover.fwd.hh>
#include <protocols/ligand_docking/MinimizeLigand.fwd.hh>
#include <protocols/moves/Mover.hh>
// AUTO-REMOVED #include <utility/vector1.hh>
#include <set>

#include <utility/vector1.hh>


namespace protocols {
namespace ligand_docking {

///@brief Juggles torsional constraints with packing or rotamer trials.
///
///@details Adds torsional constraints to the specified residue in the pose,
/// but then removes them before running the supplied mover.
/// They are then either restored (if no conformational change) or re-initialized.
/// The supplied child_mover is expected to be either a full repack or rotamer trials.
///
class UnconstrainedTorsionsMover : public protocols::moves::Mover
{
public:
  typedef utility::vector1< ResidueTorsionRestraintsOP > Restraints;

  UnconstrainedTorsionsMover(
    protocols::moves::MoverOP child_mover,
    Restraints restraints
  );

  UnconstrainedTorsionsMover(
    protocols::moves::MoverOP child_mover,
    std::set<ResidueTorsionRestraintsOP> restraints
  );

  UnconstrainedTorsionsMover(
    protocols::moves::MoverOP child_mover,
    MinimizeLigandOPs
  );


  virtual ~UnconstrainedTorsionsMover() {}

  ///@brief Removes its constraints, runs mover, restores constraints.
  virtual void apply( core::pose::Pose & pose );
  virtual std::string get_name() const;

private:

  protocols::moves::MoverOP child_mover_;
  Restraints restraints_;

}; // UnconstrainedTorsionsMover


} // namespace ligand_docking
} // namespace protocols

#endif // INCLUDED_protocols_ligand_docking_UnconstrainedTorsionsMover_HH