FullatomDisulfidePotential.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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// (c) For more information, see http://www.rosettacommons.org. Questions about this can be
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/// @file   core/scoring/disulfides/FullatomDisulfidePotential.hh
/// @brief  Fullatom Disulfide Potential class declaration
/// @author Andrew Leaver-Fay

#ifndef INCLUDED_core_scoring_disulfides_FullatomDisulfidePotential_hh
#define INCLUDED_core_scoring_disulfides_FullatomDisulfidePotential_hh

// Unit headers
#include <core/scoring/disulfides/FullatomDisulfidePotential.fwd.hh>

// Package headers
#include <core/scoring/disulfides/DisulfideAtomIndices.fwd.hh>
#include <core/scoring/EnergyMap.fwd.hh>
#include <core/scoring/constraints/Func.hh>
// AUTO-REMOVED #include <core/scoring/constraints/CircularHarmonicFunc.hh>
#include <core/scoring/constraints/CircularSigmoidalFunc.hh>

// Project headers
#include <core/types.hh>
#include <core/conformation/Residue.fwd.hh>
// AUTO-REMOVED #include <core/pose/Pose.fwd.hh>

// ObjexxFCL headers
// AUTO-REMOVED #include <ObjexxFCL/FArray1D.hh>

// Utility headers
#include <utility/pointer/ReferenceCount.hh>
#include <numeric/interpolation/Histogram.fwd.hh>

#include <utility/vector1.hh>


namespace core {
namespace scoring {
namespace disulfides {

class FullatomDisulfidePotential : public utility::pointer::ReferenceCount
{
public:
  typedef utility::pointer::ReferenceCount parent;

public:
  FullatomDisulfidePotential();
  virtual ~FullatomDisulfidePotential();

  void
  print_score_functions() const;

  void
  score_this_disulfide(
    conformation::Residue const & res1,
    conformation::Residue const & res2,
    DisulfideAtomIndices const & res1_atom_indices,
    DisulfideAtomIndices const & res2_atom_indices,
    Energy & distance_score_this_disulfide,
    Energy & csangles_score_this_disulfide,
    Energy & dihedral_score_this_disulfide,
    Energy & ca_dihedral_sc_this_disulf,
    bool & truefalse_fa_disulf
  ) const;

  void
  get_disulfide_derivatives(
    conformation::Residue const & res1,
    conformation::Residue const & res2,
    DisulfideAtomIndices const & res1_atom_indices,
    DisulfideAtomIndices const & res2_atom_indices,
    Size const at1,
    EnergyMap const & weights,
    Vector & F1,
    Vector & F2
  ) const;

private:

  void
  get_disulfide_params(
    conformation::Residue const & res1,
    conformation::Residue const & res2,
    DisulfideAtomIndices const & res1_atom_indices,
    DisulfideAtomIndices const & res2_atom_indices,
    Distance & dist_between_sulfurs, // dist between cys sulfurs
    Real & cs_bond_angle_1,
    Real & cs_bond_angle_2,
    Real & disulf_dihedral_angle, // dihedral (torsion) angle, cbeta-s-s-cbeta
    Real & disulf_ca_dihedral_angle_1,
     // dihedral (torsion) angle, calpha1-cbeta1-s1-s2
    Real & disulf_ca_dihedral_angle_2 // dihedral (torsion) angle, calpha2-cbeta2-s2-s1
  ) const;

private:
  // for interp300 this is 300, others it is 100.
  Real const disulf_ssdist_cutoff_;

  CBSG_Dihedral_FuncOP cbsg_dihedral_func_;
  SGSG_Dihedral_FuncOP sgsg_dihedral_func_;
  CB_Angle_FuncOP cb_angle_func_;
  SG_Dist_FuncOP sg_dist_func_;

};

class CBSG_Dihedral_Func : public constraints::Func
{
public:
  CBSG_Dihedral_Func();
  virtual ~CBSG_Dihedral_Func();

  virtual
  Real
  func( Real const ) const;

  constraints::FuncOP
  clone() const { return new CBSG_Dihedral_Func( *this ); };

  virtual
  Real
  dfunc( Real const ) const;
private:
  //Real const cbsg_pos_peak_;
  //Real const cbsg_pos_sd_;
  //Real const cbsg_neg_peak_;
  //Real const cbsg_neg_sd_;

  core::scoring::constraints::CircularSigmoidalFunc csf_cbang1_;
  core::scoring::constraints::CircularSigmoidalFunc csf_cbang2_;
  core::scoring::constraints::CircularSigmoidalFunc csf_cbang3_;

};

class SGSG_Dihedral_Func : public constraints::Func
{
public:
  SGSG_Dihedral_Func();

  ~SGSG_Dihedral_Func();

  virtual
  Real
  func( Real const ) const;

  constraints::FuncOP
  clone() const { return new SGSG_Dihedral_Func( *this ); };

  virtual
  Real
  dfunc( Real const ) const;
private:
  /// Access the histogram for this Func
  //static
  //numeric::interpolation::HistogramCOP<core::Real,core::Real>::Type
  //fa_sgsg_dihedral_scores();

  core::scoring::constraints::CircularSigmoidalFunc csf_cbang1a_;
  core::scoring::constraints::CircularSigmoidalFunc csf_cbang2a_;
  core::scoring::constraints::CircularSigmoidalFunc csf_cbang1b_;
  core::scoring::constraints::CircularSigmoidalFunc csf_cbang2b_;
};

class CB_Angle_Func : public constraints::Func
{
public:
  CB_Angle_Func();

  ~CB_Angle_Func();

  constraints::FuncOP
  clone() const { return new CB_Angle_Func( *this ); };

  virtual
  Real
  func( Real const ) const;


  virtual
  Real
  dfunc( Real const ) const;
private:
  /// Access the histogram for this Func
  //static
  //numeric::interpolation::HistogramCOP<core::Real,core::Real>::Type
  //fa_csang_scores();

  //core::scoring::constraints::CircularHarmonicFunc  chf_cbang_;
  //core::scoring::constraints::CircularSigmoidalFunc csf_cbang_;

  core::scoring::constraints::CircularSigmoidalFunc csf_cbang1_;
  core::scoring::constraints::CircularSigmoidalFunc csf_cbang2_;

  //core::scoring::constraints::CircularSigmoidalFunc csf_cbang2_;
  //core::scoring::constraints::CircularSigmoidalFunc csf_cbang3_;
};

class SG_Dist_Func : public constraints::Func
{
public:
  SG_Dist_Func();

  ~SG_Dist_Func();

  constraints::FuncOP
  clone() const { return new SG_Dist_Func( *this ); };

  virtual
  Real
  func( Real const ) const;

  virtual
  Real
  dfunc( Real const ) const;

private:
  /// Access the histogram for this Func
  static
  numeric::interpolation::HistogramCOP<core::Real,core::Real>::Type
  fa_ssdist_scores();

  /// Access the histogram for this Func's derivative
  static
  numeric::interpolation::HistogramCOP<core::Real,core::Real>::Type
  fa_ssdist_scores_deriv();
};



} // namespace disulfides
} // namespace scoring
} // namespace core

#endif