Constraints.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_Constraints_hh
#define INCLUDED_core_scoring_constraints_Constraints_hh

// Unit headers
#include <core/scoring/constraints/Constraints.fwd.hh>

// Package headers
#include <core/scoring/constraints/Constraint.fwd.hh>
#ifdef WIN32
#include <core/scoring/constraints/Constraint.hh> // WIN32 INCLUDE
#endif
#include <core/scoring/constraints/XYZ_Func.fwd.hh>

/// Project headers
#include <core/types.hh>
#include <core/scoring/EnergyMap.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <core/conformation/Residue.fwd.hh>
#include <core/conformation/Conformation.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/id/AtomID.fwd.hh>

// Utility Headers
// AUTO-REMOVED #include <numeric/xyzVector.hh>
#include <utility/pointer/ReferenceCount.hh>

#include <utility/vector1.hh>


// C++ Headers

namespace core {
namespace scoring {
namespace constraints {

class Constraints : public utility::pointer::ReferenceCount {
public:
  ///@brief Automatically generated virtual destructor for class deriving directly from ReferenceCount
  virtual ~Constraints();
  typedef id::AtomID AtomID;
  typedef conformation::Residue Residue;
  typedef conformation::Conformation Conformation;
  typedef ConstraintCOPs::const_iterator const_iterator;

public:

  Constraints();
  Constraints( Constraints const & );
  ConstraintsOP clone() const;
  Constraints const & operator = ( Constraints const & );

  // call the setup_for_derivatives for each constraint
  void
  setup_for_scoring( XYZ_Func const & xyz_func, ScoreFunction const &scfxn ) const;

  // call the setup_for_derivatives for each constraint
  void
  setup_for_derivatives( XYZ_Func const & xyz_func, ScoreFunction const &scfxn ) const;

  /// will fail if Residues dont contain all the necessary atoms
  void
  residue_pair_energy(
    Residue const & rsd1,
    Residue const & rsd2,
    EnergyMap const & weights,
    EnergyMap & emap
  ) const;

  /// will fail if Residue doesnt contain all the necessary atoms
  void
  intra_residue_energy(
    Residue const & rsd,
    EnergyMap const & weights,
    EnergyMap & emap
  ) const;

  void
  conformation_energy(
    Conformation const & conformation,
    EnergyMap const & weights,
    EnergyMap & emap
  ) const;

  /// @brief Evaluate derivatives giving the Constraint objects held within this object
  /// a single residue.  Warning: if this Constraints object contains Constraint objects
  /// that operate on other residues besides the one being given them, then this function
  /// will cause the program to exit.
  void
  eval_intrares_atom_derivative(
    id::AtomID const & atom_id,
    conformation::Residue const & residue,
    EnergyMap const & weights,
    Vector & F1,
    Vector & F2
  ) const;

  /// @brief Evaluate derivatives giving the Constraint objects held within this object
  /// two residues.  Warning: if this Constraints object contains Constraint objects
  /// that operate on other residues besides the two being given them, then this function
  /// will cause the program to exit.
  void
  eval_respair_atom_derivative(
    id::AtomID const & atom_id,
    conformation::Residue const & residue1,
    conformation::Residue const & residue2,
    EnergyMap const & weights,
    Vector & F1,
    Vector & F2
  ) const;

  /// @brief Evaluate derivatives giving the Constraint objects held within this object
  /// the entire Conformation (a whole structure, ws) with which to work.
  void
  eval_ws_atom_derivative(
    AtomID const & atom_id,
    Conformation const & conformation,
    EnergyMap const & weights,
    Vector & F1,
    Vector & F2
  ) const;

  ///
  void
  add_constraint( ConstraintCOP cst );

  /// @brief Returns true iff the constraint was successfully found and removed.
  bool
  remove_constraint(
    ConstraintCOP cst,
    bool object_comparison
  );

  const_iterator begin() const;
  const_iterator end() const;

  void
  show( std::ostream& out );

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

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

  Size
  size() const;

  void
  clear();

  ConstraintCOPs const& constraints() const { return constraints_; }

private:
  void
  energy( XYZ_Func const & xyz_func, EnergyMap const & weights, EnergyMap & emap ) const;

  // There's no implementation for this method in the .cc file ...
  //void
  //add_residue_pair_constraint( Size const pos1, Size const pos2, ConstraintCOP cst );

  void
  copy_from( Constraints const & );

private:

  ConstraintCOPs constraints_;

};


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

#endif