AngleConstraint.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
/// @brief

#ifndef INCLUDED_core_scoring_constraints_AngleConstraint_hh
#define INCLUDED_core_scoring_constraints_AngleConstraint_hh

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

#include <core/scoring/constraints/Constraint.hh>

#include <core/scoring/constraints/Func.fwd.hh>
// AUTO-REMOVED #include <core/scoring/constraints/XYZ_Func.hh>
#include <core/scoring/constraints/FuncFactory.fwd.hh>
#include <core/scoring/EnergyMap.fwd.hh>
#include <core/scoring/ScoreType.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/id/AtomID.fwd.hh>

#include <core/id/AtomID.hh>
#include <utility/vector1.hh>


namespace core {
namespace scoring {
namespace constraints {

/// @brief An Angular Constraint.
class AngleConstraint : public Constraint {
public:

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

  virtual ConstraintOP clone() const {
    return new AngleConstraint( atom1_, atom2_, atom3_, func_, score_type() );
  }

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

  /// @brief Copies the data from this Constraint into a new object and returns an OP
  /// atoms are mapped to atoms with the same name in dest pose ( e.g. for switch from centroid to fullatom )
  /// if a sequence_mapping is present it is used to map residue numbers .. NULL = identity mapping
  /// to the new object. Intended to be implemented by derived classes.
  virtual ConstraintOP remapped_clone(
    pose::Pose const & src,
    pose::Pose const & dest,
    id::SequenceMappingCOP map = NULL
  ) const;


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

  using Constraint::score;

  /// @brief compute score
  Real
  score(
    Vector const & xyz1,
    Vector const & xyz2,
    Vector const & xyz3
  ) const;

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

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

  /// @brief Constructor
  AngleConstraint(
    AtomID const & a1,
    AtomID const & a2,
    AtomID const & a3,
    FuncOP func_in, // we take ownership of this guy
    ScoreType scotype = angle_constraint
  ):
    Constraint( scotype ),
    atom1_(a1),
    atom2_(a2),
    atom3_(a3),
    func_( func_in )
  {}

  /// @brief Constructor without atom IDs -- if you create an AngleConstraint with
  /// this constructor, you must never call its score( XYZFunc ) method!  Dangerous and stupid!
  AngleConstraint(
    FuncOP func_in,
    ScoreType scoretype = angle_constraint
  ):
    Constraint( scoretype ),
    func_( func_in )
  {}


  /// @brief number of atoms --- always 3 for angles
  Size
  natoms() const
  {
    return 3;
  }

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

  /// @brief return AtomID for atom 1,2,3
  AtomID const &
  atom( Size const n ) const;

  /// @brief output violation of constraint to out - returns 1 if violated ( i.e., func.show_violations() > 0 )
  Size show_violations( std::ostream& out, pose::Pose const& pose, Size verbose_level, core::Real threshold = 1  ) const;

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

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

  virtual Func const& get_func() const {
    return *func_;
  }


//private: /*functions*/

public:
  /// Previously private member functions made public so that in the absence of atom_ids,
  /// these functions could still be called externally.

  /// @brief evaluate func at theta
  Real
  func( Real const theta ) const
  {
    return func_->func( theta );
  }

  /// @brief evaluate dfunc at theta
  Real
  dfunc( Real const theta ) const
  {
    return func_->dfunc( theta );
  }

  static
  void
  p1_theta_deriv(
    Vector const & p1,
    Vector const & p2,
    Vector const & p3,
    Vector & f1,
    Vector & f2
  );


  static
  void
  helper(
    Vector const & M,
    Vector const & w,
    Vector & F1,
    Vector & F2
  );


  void
  p1_deriv(
    Vector const & p1,
    Vector const & p2,
    Vector const & p3,
    Vector & F1,
    Vector & F2
  ) const;


  void
  p2_deriv(
    Vector const & p1,
    Vector const & p2,
    Vector const & p3,
    Vector & F1,
    Vector & F2
  ) const;

private:
  // data
  AtomID atom1_, atom2_, atom3_;
  FuncOP func_;
};

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

#endif