AmbiguousNMRConstraint.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 core/scoring/constraints/AmbiguousNMRConstraint.hh
/// @brief contains declarations for a type of constraint that holds multiple
/// other constrains that belong to each other and are all evaluate at once
/// @author Florian Richter (floric@u.washington.edu, march 2008)


#ifndef INCLUDED_core_scoring_constraints_AmbiguousNMRConstraint_hh
#define INCLUDED_core_scoring_constraints_AmbiguousNMRConstraint_hh

#include <core/scoring/constraints/AmbiguousNMRConstraint.fwd.hh>

// Unit header
#include <core/scoring/constraints/MultiConstraint.hh>
#include <core/scoring/constraints/Constraint.hh>
// AUTO-REMOVED #include <core/scoring/constraints/XYZ_Func.hh>
#include <core/scoring/ScoreType.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>

// STL Headers
#include <map>

#include <utility/vector1.hh>


namespace core {
namespace scoring {
namespace constraints {


class AmbiguousNMRConstraint : public MultiConstraint {
public:

  /// @brief default Constructor
  AmbiguousNMRConstraint( FuncOP func = NULL );

  /// @brief Constructor
  AmbiguousNMRConstraint( const ConstraintCOPs & cst_in, FuncOP func );

//  /// @brief
//  void
//  init_cst_score_types();

  ///
  virtual
  ConstraintOP clone() const {
    if ( size() > 0 ) {
      return new AmbiguousNMRConstraint( member_constraints_, func_ );
    } else {
      return new AmbiguousNMRConstraint( func_ );
    }
  }

  ///
  virtual
  ConstraintOP clone( FuncOP func ) const {
    if ( size() > 0 ) {
      return new AmbiguousNMRConstraint( member_constraints_, func );
    } else {
      return new AmbiguousNMRConstraint( func );
    }
  }

  virtual
  MultiConstraintOP empty_clone() const {
    return new AmbiguousNMRConstraint( get_func().clone() );
  }

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


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


  virtual
  core::Real
  dist( core::pose::Pose const & pose ) const;

  virtual
  core::Real
  dist( XYZ_Func const & xyz ) const;

  ///@brief add individual constraint into AmbiguousNMRConstraint
  virtual
  void
  add_individual_constraint( ConstraintCOP cst_in );

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

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

  /// @brief Returns the Func object associated with this Constraint object.
  virtual
  Func const & get_func() const {
    runtime_assert( func_ );
    return *func_;
  }




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

////////////////////////////////////////////////////////////////////////////////////////////////////
///@details read definition of a multiconstraint. Since a MultiConstraint is essentially a vector of
  virtual void
  read_def(
    std::istream& data,
    core::pose::Pose const& pose,
    FuncFactory const & func_factory
  );

  virtual
  void show_def( std::ostream& out, pose::Pose const& pose ) const;

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

//  ConstraintCOPs const &
//  member_constraints() const {
//    return member_constraints_;
//  }

//  virtual ConstraintOP remapped_clone(
//    pose::Pose const& /*src*/,
//    pose::Pose const& /*dest*/,
//    id::SequenceMappingCOP map=NULL ) const;

private:
  FuncOP func_;

}; //AmbiguousNMRConstraint

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

#endif