InvrotTarget.hh

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// (c) Copyright Rosetta Commons Member Institutions.
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// (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
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/// @file   protocols/toolbox/match_enzdes_util/InvrotTarget.hh
/// @brief  .hh file for inverse rotamer target
/// @author Florian Richter, flosopher@gmail.com, mar 2012

#ifndef INCLUDED_protocols_toolbox_match_enzdes_util_InvrotTarget_hh
#define INCLUDED_protocols_toolbox_match_enzdes_util_InvrotTarget_hh


//unit headers
#include <protocols/toolbox/match_enzdes_util/InvrotTarget.fwd.hh>

//package headers
#include <protocols/toolbox/match_enzdes_util/EnzConstraintIO.fwd.hh>
#include <protocols/toolbox/match_enzdes_util/InvrotTreeNodeBase.hh>

#ifdef PYROSETTA
  #include <core/conformation/Residue.hh>
#endif

#ifdef WIN32
#include <protocols/toolbox/match_enzdes_util/InvrotTreeNode.hh>
#else
#include <protocols/toolbox/match_enzdes_util/InvrotTreeNode.fwd.hh>
#endif

// Utility headers
//#include <util

namespace protocols {
namespace toolbox {
namespace match_enzdes_util {


/// @brief the 'root' target against which the inverse rotamers are built
/// abstract base class to allow for invrots being built against
/// any sort of entity
class InvrotTarget : public InvrotTreeNodeBase {

public:

  InvrotTarget();

  ~InvrotTarget();

  core::conformation::ResidueCOP
  target_res_for_geom_cst( core::Size geom_cst ) const;

    std::list< core::conformation::ResidueCOP >
    all_target_res() const;

  /// @brief generate constraints against a certain pose
  core::scoring::constraints::ConstraintCOP
  generate_constraints(
    core::pose::Pose const & pose,
    AllowedSeqposForGeomCstCOP geomcst_seqpos
  ) const;

  /// @brief
  /// can initialize tree nodes according to
  /// an enzcst io
  /// note that this function presumes that
  /// representative_target_res_for_geom_cst_ and
  /// all_target_res_ have been set through calling the
  /// generate_representative_target_res_for_geom_cst()
  /// function as implemented by the child class
  bool
  initialize_tree_nodes_from_enzcst_io(
    EnzConstraintIOCOP enzcst_io );

  utility::vector1< std::list< core::conformation::ResidueCOP > >
  all_target_residues( InvrotTreeNodeBaseCAP child_node ) const;

  virtual
  void
  collect_all_inverse_rotamers(
    utility::vector1< InvrotCollectorOP > & invrot_collector
  ) const;

protected:

  /// @brief this function figures out the coordinates
  /// (in Residue format) of the target residue for
  /// each geomcst.
  /// for a ligand, it's simply that ligand
  virtual
  void
  generate_representative_target_res_for_geom_cst( Size const num_geom_cst ) = 0;

  void
  set_all_target_res( std::list< core::conformation::ResidueCOP > const & all_target_res );

  void
  set_representative_target_res_for_geom_cst(
    utility::vector1< core::conformation::ResidueCOP > const & representative_res );

private:

  utility::vector1< core::conformation::ResidueCOP > representative_target_res_for_geom_cst_;
  std::list< core::conformation::ResidueCOP > all_target_res_;

  utility::vector1< InvrotTreeNodeOP > next_nodes_;

};


class SingleResidueInvrotTarget : public InvrotTarget {

public:

  SingleResidueInvrotTarget(
    utility::vector1< core::conformation::ResidueCOP > const & single_res
  );

  ~SingleResidueInvrotTarget();

private:

  void
  generate_representative_target_res_for_geom_cst( Size const num_geom_cst );


};


}
}
}

#endif