RNA_Mg_KnowledgeBasedPotential.hh

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// vi: set ts=2 noet:
//
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/// @file   core/scoring/rna/RNA_Mg_KnowledgeBasedPotential.hh
/// @brief  Information on which atoms to use for computing clashes
/// @author Rhiju Das


#ifndef INCLUDED_core_scoring_rna_RNA_Mg_KnowledgeBasedPotential_hh
#define INCLUDED_core_scoring_rna_RNA_Mg_KnowledgeBasedPotential_hh

// Unit Headers
#include <core/scoring/rna/RNA_Mg_KnowledgeBasedPotential.fwd.hh>
#include <core/conformation/Residue.fwd.hh>
#include <core/scoring/rna/Gaussian_parameter.hh>

// Package headers

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

// Utility headers
#include <utility/pointer/ReferenceCount.hh>
#include <utility/vector1.fwd.hh>

namespace core {
namespace scoring {
namespace rna {

class RNA_Mg_KnowledgeBasedPotential : public utility::pointer::ReferenceCount {

public:

  /// @brief ctor, reads data file
  RNA_Mg_KnowledgeBasedPotential();

  Gaussian_parameter
  get_mg_potential_gaussian_parameter( core::conformation::Residue const & rsd, Size const j, bool & is_phosphate_oxygen ) const;

  Gaussian_parameter
  get_mg_potential_gaussian_parameter( core::conformation::Residue const & rsd, Size const j ) const;

  Gaussian_parameter
  get_mg_potential_indirect_gaussian_parameter( core::conformation::Residue const & rsd, Size const j ) const;

  void setup_info_for_mg_calculation( core::pose::Pose & pose ) const;

  Gaussian_parameter
  get_mg_potential_costheta_gaussian_parameter( core::conformation::Residue const & rsd, Size const j ) const;

  Gaussian_parameter
  get_mg_potential_costheta_indirect_gaussian_parameter( core::conformation::Residue const & rsd, Size const j ) const;

private: //data

  Gaussian_parameter const gaussian_parameter_phosphate_oxygen_;
  Gaussian_parameter const gaussian_parameter_imine_           ;
  Gaussian_parameter const gaussian_parameter_exocyclic_oxygen_;
  Gaussian_parameter const gaussian_parameter_o2star_          ;

  Gaussian_parameter const gaussian_parameter_phosphate_p_     ;
  Gaussian_parameter const gaussian_parameter_polar_H_         ;
  Gaussian_parameter const gaussian_parameter_nonpolar_H_         ;

  Gaussian_parameter const gaussian_parameter_phosphate_oxygen_indirect_;
  Gaussian_parameter const gaussian_parameter_imine_indirect_           ;
  Gaussian_parameter const gaussian_parameter_exocyclic_oxygen_indirect_;
  Gaussian_parameter const gaussian_parameter_o2star_indirect_          ;

  Gaussian_parameter const gaussian_parameter_costheta_phosphate_oxygen_;
  Gaussian_parameter const gaussian_parameter_costheta_imine_           ;
  Gaussian_parameter const gaussian_parameter_costheta_exocyclic_oxygen_;
  Gaussian_parameter const gaussian_parameter_costheta_o2star_          ;
  Gaussian_parameter const gaussian_parameter_costheta_polar_H_          ;
  Gaussian_parameter const gaussian_parameter_costheta_nonpolar_H_          ;

  Gaussian_parameter const gaussian_parameter_costheta_phosphate_oxygen_indirect_;
  Gaussian_parameter const gaussian_parameter_costheta_imine_indirect_           ;
  Gaussian_parameter const gaussian_parameter_costheta_exocyclic_oxygen_indirect_;
  Gaussian_parameter const gaussian_parameter_costheta_o2star_indirect_          ;

  };



}
}
}

#endif // INCLUDED_core_scoring_ScoreFunction_HH