DihedralConstraint.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
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/// @file src/core/scoring/DihedralConstraint.hh
/// @brief

#ifndef INCLUDED_core_scoring_constraints_DihedralConstraint_hh
#define INCLUDED_core_scoring_constraints_DihedralConstraint_hh

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

#include <core/scoring/constraints/Constraint.hh>
#include <core/scoring/constraints/Func.fwd.hh>
#include <core/scoring/constraints/XYZ_Func.fwd.hh>
#include <core/scoring/EnergyMap.fwd.hh>

#include <core/scoring/ScoreType.hh>
#include <core/id/AtomID.hh>

#include <string>

#include <utility/vector1.hh>


namespace core {
namespace scoring {
namespace constraints {


/// constraint on dihedral angle formed by 4 points

class DihedralConstraint : public Constraint {
public:

  Real
  score(
    Vector const & xyz1,
    Vector const & xyz2,
    Vector const & xyz3,
    Vector const & xyz4
  ) const;

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

  virtual ConstraintOP clone() const {
    return new DihedralConstraint(
      atom1_, atom2_, atom3_, atom4_, func_, score_type()
    );
  }

  Size show_violations( std::ostream& out, pose::Pose const& pose, Size verbose_level, Real threshold = 1 ) const;

  void read_def(
    std::istream & in,
    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;

  void
  score( XYZ_Func const & xyz, EnergyMap const &, EnergyMap & emap ) const;

  Real
  score( conformation::Conformation const & conformation  ) const;

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

  ///c-tor
  DihedralConstraint(
    AtomID const & a1,
    AtomID const & a2,
    AtomID const & a3,
    AtomID const & a4,
    FuncOP func,
    ScoreType scotype = dihedral_constraint
  ):
    Constraint( scotype ),
    atom1_(a1),
    atom2_(a2),
    atom3_(a3),
    atom4_(a4),
    func_( func )
  {}

  Size
  natoms() const
  {
    return 4;
  }

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

  AtomID const &
  atom( Size const n ) 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_;
  }

  // Coppied Remapped_clone from AtomPairConstraint
  /// @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;

private:
  Real
  func( Real const theta ) const;

  Real
  dfunc( Real const theta ) const;

  // this guy doesn't need member data --> static
  static
  void
  helper(
    Vector const & M,
    Vector const & v,
    Vector const & w,
    Vector & F1,
    Vector & F2
  );

  static
  void
  p1_cosine_deriv(
    Vector const & p1,
    Vector const & p2,
    Vector const & p3,
    Vector const & p4,
    Real & x,
    Vector & F1,
    Vector & F2
  );

  static
  void
  p2_cosine_deriv(
    Vector const & p1,
    Vector const & p2,
    Vector const & p3,
    Vector const & p4,
    Real & x,
    Vector & F1,
    Vector & F2
  );

private:
  // data
  AtomID atom1_, atom2_, atom3_, atom4_;
  FuncOP func_;
};

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

#endif