ResidueVicinityRCG.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
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/// @file   protocols/forge/remodel/ResidueVicinityRCG.hh
///
/// @brief
/// @author Florian Richter, floric@u.washington.edu, april 2009

#ifndef INCLUDED_protocols_forge_remodel_ResidueVicinityRCG_hh
#define INCLUDED_protocols_forge_remodel_ResidueVicinityRCG_hh

// protocol headers
#include <protocols/forge/remodel/RemodelConstraintGenerator.hh>
// AUTO-REMOVED #include <protocols/forge/build/BuildInstruction.hh>

// project headers
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/constraints/Constraint.fwd.hh>
#include <core/scoring/constraints/Func.fwd.hh>
#include <core/types.hh>
#include <protocols/moves/DataMap.fwd.hh>

//utility headers
#include <utility/vector1.hh>



namespace protocols{
namespace forge{
namespace remodel{

class ResidueVicinityRCG;

typedef utility::pointer::owning_ptr< ResidueVicinityRCG > ResidueVicinityRCGOP;
typedef utility::pointer::access_ptr< ResidueVicinityRCG const > ResidueVicinityRCGCAP;

class ResidueVicinityInfo;
typedef utility::pointer::owning_ptr< ResidueVicinityInfo > ResidueVicinityInfoOP;
typedef utility::pointer::owning_ptr< ResidueVicinityInfo const > ResidueVicinityInfoCOP;

/// @brief small helper class for the ResidueVicinityRCG
class
ResidueVicinityInfo : public utility::pointer::ReferenceCount
{

public:
  ResidueVicinityInfo(
    core::Size old_seqpos,
    utility::vector1< core::Size > const & residue_atoms,
    utility::vector1< core::Size > const & loopres_atoms,
    core::Size desired_remodelres_in_vicinity
  );

  virtual ~ResidueVicinityInfo();

  core::Size
  old_seqpos() const {
    return old_seqpos_; }

  utility::vector1< core::Size > const &
  residue_atoms() const {
    return residue_atoms_; }

  utility::vector1< core::Size > const &
  residue_base_atoms() const {
    return residue_base_atoms_; }

  utility::vector1< core::Size > const &
  residue_base2_atoms() const {
    return residue_base2_atoms_; }

  utility::vector1< core::Size > const &
  loopres_atoms() const {
    return loopres_atoms_; }

  utility::vector1< core::Size > const &
  loopres_base_atoms() const {
    return loopres_base_atoms_; }

  utility::vector1< core::Size > const &
  loopres_base2_atoms() const {
    return loopres_base2_atoms_; }

  void
  set_residue_base_atoms(
    utility::vector1< core::Size > const & residue_base_atoms ) {
    residue_base_atoms_ = residue_base_atoms; }

  void
  set_residue_base2_atoms(
    utility::vector1< core::Size > const & residue_base2_atoms ) {
    residue_base2_atoms_ = residue_base2_atoms; }

  void
  set_loopres_base_atoms(
    utility::vector1< core::Size > const & loopres_base_atoms ) {
    loopres_base_atoms_ = loopres_base_atoms; }

  void
  set_loopres_base2_atoms(
    utility::vector1< core::Size > const & loopres_base2_atoms ) {
    loopres_base2_atoms_ = loopres_base2_atoms; }


  core::Size
  desired_remodelres_in_vicinity() const {
    return desired_remodelres_in_vicinity_; }

  core::scoring::constraints::FuncOP
  dis() const;

  core::scoring::constraints::FuncOP
  loop_ang() const;

  core::scoring::constraints::FuncOP
  targ_ang() const;

  core::scoring::constraints::FuncOP
  loop_dih() const;

  core::scoring::constraints::FuncOP
  targ_dih() const;

  core::scoring::constraints::FuncOP
  lt_dih() const;

  void
  set_dis( core::scoring::constraints::FuncOP dis );

  void
  set_loop_ang( core::scoring::constraints::FuncOP loop_ang );

  void
  set_targ_ang( core::scoring::constraints::FuncOP targ_ang );

  void
  set_loop_dih( core::scoring::constraints::FuncOP loop_dih );

  void
  set_targ_dih( core::scoring::constraints::FuncOP targ_dih );

  void
  set_lt_dih( core::scoring::constraints::FuncOP lt_dih );

private:

  core::Size old_seqpos_;
  utility::vector1< core::Size > residue_atoms_, residue_base_atoms_, residue_base2_atoms_;
  utility::vector1< core::Size > loopres_atoms_, loopres_base_atoms_, loopres_base2_atoms_;

  core::scoring::constraints::FuncOP dis_, loop_ang_, targ_ang_, loop_dih_, targ_dih_, lt_dih_;

  core::Size desired_remodelres_in_vicinity_;

}; //ResidueVicinityInfo


/// @brief a RemodelConstraintGenerator that creates AmbiguousMultiConstraints for all positions
/// @brief in the remodeled loop to the desired positions, such that during remodeling, the remodeled
/// @brief region will be driven towards the vicinity of these residues
class ResidueVicinityRCG : public RemodelConstraintGenerator
{

public:
  // Constructors and virtual functions
  ResidueVicinityRCG();

  /// @brief copy construtor
  ResidueVicinityRCG( ResidueVicinityRCG const & rval );

  ResidueVicinityRCG(
    core::Size lstart,
    core::Size lstop,
    utility::vector1< ResidueVicinityInfoOP > const & rv_infos
  );

  virtual ~ResidueVicinityRCG();

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

  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;

public:
  // Public member functions
  void
  clear_rv_infos(){
    rv_infos_.clear(); }


  void
  add_rv_info(
    ResidueVicinityInfoOP rv_info ){
    rv_infos_.push_back( rv_info ); }

  void
  lstart( core::Size const lstart );

  void
  lstop( core::Size const lstop );

  void
  set_rv_infos( utility::vector1< ResidueVicinityInfoOP > const & rv_infos );

protected:

  void
  generate_remodel_constraints_for_respair(
    core::pose::Pose const & pose,
    core::Size const loopres,
    ResidueVicinityInfo const & rv_info,
    utility::vector1< core::scoring::constraints::ConstraintCOP > & csts
  );


private:

  core::Size lstart_, lstop_;

  utility::vector1< ResidueVicinityInfoOP > rv_infos_;


}; //class ResidueVicinityRCG


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




#endif // INCLUDED_protocols_forge_remodel_ResidueVicinityRCG_HH