CoordConstraintClaimer.hh

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// -*- mode:c++;tab-width:2;indent-tabs-mode:t;show-trailing-whitespace:t;rm-trailing-spaces:t -*-
// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
// (c) This file is part of the Rosetta software suite and is made available under license.
// (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
// (c) addressed to University of Washington UW TechTransfer, email: license@u.washington.edu.

/// @file TopologyBroker
/// @brief  top-class (Organizer) of the TopologyBroker mechanism
/// @detailed responsibilities:
/// @author Oliver Lange


#ifndef INCLUDED_protocols_topology_broker_CoordConstraintClaimer_hh
#define INCLUDED_protocols_topology_broker_CoordConstraintClaimer_hh


// Unit Headers
#include <protocols/topology_broker/CoordConstraintClaimer.fwd.hh>

// Package Headers
#include <protocols/topology_broker/TopologyClaimer.hh>
#include <protocols/topology_broker/DofClaim.fwd.hh>
#include <core/scoring/constraints/ConstraintSet.hh>

// Project Headers
#include <core/pose/Pose.hh>
#include <protocols/loops/Loops.hh>

// ObjexxFCL Headers

// Utility headers
//#include <utility/io/izstream.hh>
//#include <utility/io/ozstream.hh>
//#include <utility/io/util.hh>
//#include <basic/Tracer.hh>
//#include <basic/options/option.hh>

#include <utility/pointer/ReferenceCount.hh>

#include <utility/vector1.hh>


//#include <basic/options/option_macros.hh>

//// C++ headers
//#include <fstream>


// option key includes


namespace protocols {
namespace topology_broker {

class CoordConstraintClaimer : public TopologyClaimer {
  typedef TopologyClaimer Parent;
public:
  CoordConstraintClaimer(); //for factory
  ~CoordConstraintClaimer(); //for factory
  CoordConstraintClaimer( std::string pdb_file );

  virtual TopologyClaimerOP clone() const {
    return new CoordConstraintClaimer( *this );
  }

  virtual void generate_claims( DofClaims& );

  ///@brief type() is specifying the output name of the TopologyClaimer
  virtual std::string type() const {
    return _static_type_name();
  }

  static std::string _static_type_name() {
    return "CoordConstraintClaimer";
  }


  virtual void add_constraints( core::pose::Pose& /*pose*/ ) const;

  virtual void new_decoy();

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

  ///@brief superimpose xyz coords in constraints_ with pose
  void superimpose( core::pose::Pose const& ) const;

protected:

  ///@brief virtual functions for IO
  virtual bool read_tag( std::string tag, std::istream & );
  virtual void set_defaults();
  virtual void init_after_reading();

private:
  void read_cst_pose();
  void set_cst_root();
  void generate_constraints( core::pose::Pose const& cst_pose ) const;
  void read_constraints_from_file( core::pose::Pose const& cst_pose ) const;
  std::string filename_;
  std::string cst_filename_;
  loops::Loops rigid_; //if empty ---> all residues, otherwise only on these

  mutable core::scoring::constraints::ConstraintSetOP constraints_;
  mutable std::string sequence_;
  core::scoring::constraints::FuncOP cst_func_;
  Size root_; //if 0 -- it's ignored. otherwise try to set fold-tree root to this.
  std::string root_from_label_;
  bool bRegenerateFromInputPose_;
  bool bUseXYZ_in_cstfile_;
  core::pose::PoseOP cst_pose_;

  ///@brief true if constraints are active in centroid mode
  bool bCentroid_;

  ///@brief true if constraints are active in full-atom mode
  bool bFullatom_;

  ///@brief tmp for backwards compatibility
  bool bLocal_;

  ///@brief add 0..perturb_ random number to xyz-coords.
  core::Real perturb_;

  ///@brief superimpose xyz coordinates with pose in add_constraints()
  bool bSuperimpose_;

  ///@brief superimpose on these residues
  loops::Loops superimpose_regions_;

}; //class CoordConstraintClaimer

}
}

#endif