AmbiguousConstraint.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.
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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
/// @brief contains declarations for a type of constraint that holds multiple other
/// @brief constrains where only the one with  lowest energy is considered
/// @brief
/// @author Florian Richter (floric@u.washington.edu, march 2008)


#ifndef INCLUDED_core_scoring_constraints_AmbiguousConstraint_hh
#define INCLUDED_core_scoring_constraints_AmbiguousConstraint_hh

// Unit header
#include <core/scoring/constraints/MultiConstraint.hh>
#include <core/scoring/constraints/AmbiguousConstraint.fwd.hh>
// AUTO-REMOVED #include <core/scoring/constraints/XYZ_Func.hh>
#include <core/scoring/constraints/XYZ_Func.fwd.hh>
#include <core/scoring/ScoreType.hh>
#include <core/scoring/constraints/FuncFactory.fwd.hh>
#include <core/id/SequenceMapping.fwd.hh>

#include <core/id/AtomID.hh>
#include <core/scoring/EnergyMap.fwd.hh>
#include <core/conformation/Conformation.fwd.hh>
#include <core/pose/Pose.fwd.hh>


//Utility Headers
#include <numeric/xyzVector.fwd.hh>

#include <core/scoring/EnergyMap.hh>
#include <utility/vector1.hh>



namespace core {
namespace scoring {
namespace constraints {


class AmbiguousConstraint : public MultiConstraint {
public:

  /// @brief Constructor
  AmbiguousConstraint();

  /// @brief Constructor
  AmbiguousConstraint( ConstraintCOPs & cst_in ) ;

  ///
  virtual
  ConstraintOP clone() const {
    return new AmbiguousConstraint(*this);
  }

  virtual
  MultiConstraintOP empty_clone() const {
    return new AmbiguousConstraint;
  }

  /// @brief
  void
  init_cst_score_types();

  std::string type() const {
    return "AmbiguousConstraint";
  }

  /// @brief read in constraint defiinition
  void
  read_def( std::istream& data, pose::Pose const& pose, FuncFactory const& func_factory );

  /// @brief possibility to compare constraint according to data
  /// and not just pointers
  bool operator == ( Constraint const & other ) const;

  /// @brief compute score
  void
  score( XYZ_Func const & xyz_func, EnergyMap const & weights, EnergyMap & emap ) const;

  core::Real
  calculate_total_cst_score( EnergyMap const & weights, EnergyMap & emap) const;

  virtual
  ConstraintOP
  remap_resid( core::id::SequenceMapping const &seqmap ) const;

  /// @brief compute atom deriv
  void
  fill_f1_f2(
    AtomID const & atom,
    XYZ_Func const & xyz,
    Vector & F1,
    Vector & F2,
    EnergyMap const & weights
  ) const;

  void show( std::ostream& out) const;

  ConstraintCOP active_constraint() const;

  //  void read_def( std::istream& in, pose::Pose const& pose, FuncFactory const& func_factory );

  Size show_violations( std::ostream& out, pose::Pose const& pose, Size verbose_level, Real threshold = 1.0 ) const;



private:
  mutable ConstraintCOP active_constraint_;
  mutable core::Real low_total_cst_score_;
  mutable EnergyMap low_EMap_;
  mutable EnergyMap temp_EMap_;
  ScoreTypes cst_score_types_;

}; //AmbiguousConstraint

} //constraints
} //scoring
} //core

#endif