InvrotTreeNode.hh

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/// @file   protocols/toolbox/match_enzdes_util/InvrotTreeNode.hh
/// @brief  .hh file for inverse rotamer tree node
/// @author Florian Richter, flosopher@gmail.com, mar 2012

#ifndef INCLUDED_protocols_toolbox_match_enzdes_util_InvrotTreeNode_hh
#define INCLUDED_protocols_toolbox_match_enzdes_util_InvrotTreeNode_hh


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

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

//project headers
#include <core/id/AtomID.fwd.hh>

// Utility headers
//#include <util

namespace protocols {
namespace toolbox {
namespace match_enzdes_util {


class InvrotTreeNode : public InvrotTreeNodeBase {

  // what's better for this? list or vector1?
  typedef std::pair< std::list<core::conformation::ResidueCOP >, utility::vector1< InvrotTreeNodeBaseOP > > invrots_node_ptrs_pair;

  typedef core::Size Size;

public:

  InvrotTreeNode( InvrotTreeNodeBaseCAP parent );

  ~InvrotTreeNode();

  /// @brief generate invrots according to
  /// an enzdes cstfile
  /// returns true if it was possible to
  /// build invrots, i.e. geometry correctly
  /// defined in cstfile and no clashes with
  /// any parent inverse rotamers
  bool
  initialize_from_enzcst_io(
    core::conformation::Residue const & target_residue,
    EnzConstraintIOCOP enzcst_io,
    Size invrot_geomcst,
    core::pose::PoseCOP pose = NULL
  );

  bool
  initialize_from_enzcst_io_and_invrots(
    std::list< core::conformation::ResidueCOP > const & all_invrots,
    EnzConstraintIOCOP enzcst_io,
    Size invrot_geomcst,
    core::pose::PoseCOP pose = NULL
  );

  /// @brief
  /// 1. for each invrots/node pointer pair:
  ///     a.generate an ambigous constraint for the inverse rots
  ///     for each node pointer to child nodes (only if there are child nodes, of course)
  ///         b. call the generate_constraints function on the pointers to child nodes
  ///     c. package the ambig constraint generated for the inverse rots
  ///     and the constraints that come from the child nodes into one multicst
  ///     caveat: if the child nodes send up a multi constraint and not an ambiguous
  ///     constraint, 'unpackage' those multicst and generate a new multicst
  ///     containing this nodes ambigcst and the member_csts from the
  ///     child nodes' multicsts
  ///
  /// 2. if there is more than one invrots/node pointer pair,
  ///    throw all the generated multicsts into one ambig cst
  /// 3. return either the multicst (one pair) or the ambigcst
  /// 4. hope this shit works
  core::scoring::constraints::ConstraintCOP
  generate_constraints(
    core::pose::Pose const & pose,
    AllowedSeqposForGeomCstCOP geomcst_seqpos
  ) const;


  /// @brief this function returns the AtomID for an atom
  /// in the pose that's supposed to stay fixed during
  /// folding, i.e. the neighbor atom of the first target
  /// needed to generate the right backbone_stub constraints
  core::id::AtomID
  get_fixed_pt( core::pose::Pose const & pose ) const;

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


  void
  remove_invrots_clashing_with_parent_res(
    std::list< core::conformation::ResidueCOP > & invrots,
    bool covalent
  ) const;

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

private:

  Size geom_cst_; //which geometric constraint the invrots belong to

  utility::vector1< invrots_node_ptrs_pair > invrots_and_next_nodes_;

  bool generate_invrot_csts_; //if this node should actually generate csts according to the invrots stored in it. initialized to true, but gets set to fals if inverse rotamer trees for partial matches are constructed
};

}
}
}

#endif