InvrotTreeRCG.hh

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/// @file   protocols/forge/constraints/InvrotTreeRCG.hh
///
/// @brief
/// @author Florian Richter, floric@u.washington.edu, may 2012
/// @modified Tom Linsky, tlinsky@uw.edu, nov 2012

#ifndef INCLUDED_protocols_forge_constraints_InvrotTreeRCG_hh
#define INCLUDED_protocols_forge_constraints_InvrotTreeRCG_hh

//unit headers
#include <protocols/forge/constraints/InvrotTreeRCG.fwd.hh>

//package headers
#include <protocols/forge/remodel/RemodelConstraintGenerator.hh>

//project headers
#include <core/pose/Pose.fwd.hh>
#include <core/types.hh>

#include <protocols/toolbox/match_enzdes_util/AlignPoseToInvrotTreeMover.fwd.hh>
#include <protocols/toolbox/match_enzdes_util/AllowedSeqposForGeomCst.fwd.hh>
#include <protocols/toolbox/match_enzdes_util/EnzConstraintIO.fwd.hh>
#include <protocols/toolbox/match_enzdes_util/InvrotTree.fwd.hh>

// C++headers

namespace protocols{
namespace forge{
namespace constraints{



/// @brief a RemodelConstraintGenerator wrapper that makes
/// the constraints generated by an InvrotTree available in
/// VLB or XML
class InvrotTreeRCG : public remodel::RemodelConstraintGenerator
{

public:

  InvrotTreeRCG();

  InvrotTreeRCG( InvrotTreeRCG const & rval );

  InvrotTreeRCG(
    toolbox::match_enzdes_util::InvrotTreeOP invrot_tree,
    toolbox::match_enzdes_util::AllowedSeqposForGeomCstOP geomcst_seqpos
    );

 ~InvrotTreeRCG();

  virtual void
  parse_my_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 std::string
  get_name() const;

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

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

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

  virtual
  void
  generate_remodel_constraints(
    core::pose::Pose const & pose );

  /// @brief sets up the allowed sequence positions for enzdes geometric constraints
  virtual void
  init( core::pose::Pose const & pose );

public:
  // non-virtual member functions

  /// @brief tells the mover whether it should add the ligand to the pose
  void set_add_ligand_to_pose( bool const add_lig );

  /// @brief sets up the invrot_tree_ and enzcst_io_ from an enzdes constraint filename.
  void set_cstfile( std::string const & cstfilename );

protected:

private:
  bool add_ligand_to_pose_;
  toolbox::match_enzdes_util::InvrotTreeOP invrot_tree_;
  toolbox::match_enzdes_util::EnzConstraintIOCOP enzcst_io_;
  toolbox::match_enzdes_util::AllowedSeqposForGeomCstOP geomcst_seqpos_;
  toolbox::match_enzdes_util::AlignPoseToInvrotTreeMoverOP setup_align_pose_;
  toolbox::match_enzdes_util::AlignPoseToInvrotTreeMoverOP run_align_pose_;
}; //class InvrotTreeRCG


} //namespace remodel
} //namespace forge
} //namespace protocols




#endif // INCLUDED_protocols_forge_remodel_InvrotTreeRCG_HH