ResidualDipolarCouplingEnergy_Rohl.hh

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// vi: set ts=2 noet:
//
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/// @file   core/scoring/methods/ResidualDipolarCouplingEnergy.hh
/// @brief  RDC energy - comparing experimental RDC values to calculated values
/// @author Srivatsan Raman


#ifndef INCLUDED_core_scoring_methods_ResidualDipolarCouplingEnergy_Rohl_hh
#define INCLUDED_core_scoring_methods_ResidualDipolarCouplingEnergy_Rohl_hh

// Package headers
#include <core/scoring/methods/WholeStructureEnergy.hh>
// AUTO-REMOVED #include <core/scoring/ResidualDipolarCoupling_Rohl.hh>

#include <core/scoring/ScoreFunction.fwd.hh>


// Project headers
#include <core/pose/Pose.fwd.hh>

#include <core/scoring/ScoreType.hh>

// AUTO-REMOVED #include <utility/vector1.hh>

//Objexx headers
// AUTO-REMOVED #include <ObjexxFCL/format.hh>
// AUTO-REMOVED #include <ObjexxFCL/char.functions.hh>
// AUTO-REMOVED #include <ObjexxFCL/string.functions.hh>
// AUTO-REMOVED #include <ObjexxFCL/Fmath.hh>

#include <core/scoring/ResidualDipolarCoupling_Rohl.fwd.hh>
#include <utility/vector1.hh>
#include <ObjexxFCL/FArray2D.fwd.hh>



// Utility headers


namespace core {
namespace scoring {
namespace methods {

///
class ResidualDipolarCouplingEnergy_Rohl : public WholeStructureEnergy  {
public:
  typedef WholeStructureEnergy  parent;

public:

  ResidualDipolarCouplingEnergy_Rohl();

  //clone
  virtual
  EnergyMethodOP
  clone() const;

  /////////////////////////////////////////////////////////////////////////////
  // scoring
  /////////////////////////////////////////////////////////////////////////////

  void
  finalize_total_energy(
    pose::Pose & pose,
    ScoreFunction const &,
    EnergyMap & totals
  ) const;

  void
  indicate_required_context_graphs(
    utility::vector1< bool > & /*context_graphs_required*/
  ) const {}

 private:

  ResidualDipolarCoupling_Rohl const & rdc_from_pose(
    pose::Pose & pose
  ) const;

  Real eval_dipolar(
    pose::Pose & pose
  ) const;

  void
  assemble_datamatrix(
    pose::Pose const & pose,
    utility::vector1< core::scoring::RDC_Rohl > const & All_RDC_lines,
    ObjexxFCL::FArray2D< Real > & A,
    ObjexxFCL::FArray1D< Real > & b,
    ObjexxFCL::FArray1D< Real > & weights //for alignment tensor calculation
  ) const;


  void calc_ordermatrix(
    Size const & nrow,
    Size const & ORDERSIZE,
    ObjexxFCL::FArray2D< Real > & A,
    ObjexxFCL::FArray1D< Real > & b,
    ObjexxFCL::FArray1D< Real > & x,
    ObjexxFCL::FArray1D< Real > & weights, //for alignment tensor calculation
    bool & reject
  ) const;

  void svdcmp(
    ObjexxFCL::FArray2D< Real > & a,
    Size const & m,
    Size const & n,
    ObjexxFCL::FArray1D< Real > & w,
    ObjexxFCL::FArray2D< Real > & v
  ) const;

  Real pythag(
    Real const & a,
    Real const & b
  ) const;

  void svbksb(
    ObjexxFCL::FArray2D< Real > const & u,
    ObjexxFCL::FArray1D< Real > const & w,
    ObjexxFCL::FArray2D< Real > const & v,
    Size const & m,
    Size const & n,
    ObjexxFCL::FArray1D< Real > const & b,
    ObjexxFCL::FArray1D< Real > & x
  ) const;

  void calc_orderparam(
    ObjexxFCL::FArray1D< Real > x,
    ObjexxFCL::FArray2D< Real > vec,
    Real & Azz,
    Real & eta
  ) const;

  Real calc_dipscore(
  ObjexxFCL::FArray2D< Real > const & A,
  ObjexxFCL::FArray1D< Real > const & x,
  ObjexxFCL::FArray1D< Real > const & b,
  utility::vector1< core::scoring::RDC_Rohl > const & All_RDC_lines,
  Size const & ORDERSIZE,
  Real const & Azz
  ) const;
virtual
core::Size version() const;

};

} //methods
} //scoring
} //core

#endif // INCLUDED_core_scoring_ScoreFunction_HH