ConstraintClaimer.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_ConstraintClaimer_hh
#define INCLUDED_protocols_topology_broker_ConstraintClaimer_hh


// Unit Headers
#include <protocols/topology_broker/ConstraintClaimer.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>

// 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 ConstraintClaimer : public TopologyClaimer {
  typedef TopologyClaimer Parent;
public:
  ConstraintClaimer(); //for factory
  ConstraintClaimer( std::string cst_file, std::string tag = "" );
  ConstraintClaimer( bool CmdFlag, bool centroid = true, bool fullatom = false );

  virtual TopologyClaimerOP clone() const {
    return new ConstraintClaimer( *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 "ConstraintClaimer";
  }

  virtual void new_decoy();

  virtual bool read_tag( std::string tag, std::istream & );

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

  //  ConstraintSetCOP constraints() const { return constraints_; }
  //  ConstraintSetCOP fa_constraints() const { return fa_constraints_; }
  core::Real filter_weight() const { return filter_weight_; }
  std::string const& filter_name() const { return filter_name_; }
  core::Size combine_ratio() const { return combine_ratio_; }
  core::Real drop_random_rate() const { return drop_random_rate_; }
  std::string const& tag() const { return tag_; }

  void set_cst_file( std::string const& );
  void set_fullatom( bool setting );
  void set_centroid( bool setting );
  void set_skip_redundant( core::Size setting );
  void set_combine_ratio( core::Size setting );
  void set_filter_weight( core::Real weight );
  void set_drop_random_rate( core::Real setting );
private:
  std::string filename_, fa_filename_;
  std::string cst_filename_;
  std::string tag_;
  mutable core::scoring::constraints::ConstraintSetOP constraints_;
  mutable core::scoring::constraints::ConstraintSetOP fa_constraints_;

  mutable core::pose::Pose constraint_ref_pose_;
  mutable std::string sequence_;
  mutable utility::vector1< bool > combine_exclude_res_;
  ///@brief true if constraints are active in centroid mode
  bool bCentroid_;

  ///@brief true if constraints are active in full-atom mode
  /// if true use fa_constraints if available... normal constraints otherwise
  bool bFullatom_;

  ///@brief use constraints defined via command line
  bool bCmdFlag_;


  ///@brief combine constraints randomly into Ambiguous Constraints
  core::Size combine_ratio_;  //default 1: no constraint combination

  ///@brief drop restraints with this rate randomly -- default 0 -- no dropping
  core::Real drop_random_rate_;

  ///@brief at most one constraint per residue pair ( does not look at bounds... )
  bool skip_redundant_;

  ///@brief how many residues left and right do we exclude other "redundant" constraints...
  core::Size skip_redundant_width_;

  ///@brief which weight should this constraint set have when used as a filter
  core::Real filter_weight_;
  std::string filter_name_;
}; //class ConstraintClaimer

}
}

#endif