DFIRE_Potential.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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/// @file   core/scoring/methods/dfire/DFIRE_Potential.hh
/// @brief  DFIRE Potential class declaration
/// @author James Thompson

#ifndef INCLUDED_core_scoring_methods_dfire_DFIRE_Potential_HH
#define INCLUDED_core_scoring_methods_dfire_DFIRE_Potential_HH

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

// Unit Headers
#include <core/scoring/methods/dfire/DFIRE_Potential.fwd.hh>
#include <utility/pointer/ReferenceCount.hh>
#include <boost/unordered_map.hpp>

// Utility headers
// AUTO-REMOVED #include <ObjexxFCL/FArray3D.hh>
// AUTO-REMOVED #include <numeric/xyzMatrix.hh>
// AUTO-REMOVED #include <numeric/xyzVector.hh>

#include <core/types.hh>
#include <core/conformation/Residue.fwd.hh>
#include <utility/vector1.hh>


namespace core {
namespace scoring {
namespace methods {
namespace dfire {

class DFIRE_Potential : public utility::pointer::ReferenceCount {
public:
  DFIRE_Potential();

  virtual ~DFIRE_Potential() ; // auto-removing definition from header{}

  core::Real
  eval_dfire_pair_energy(
    core::conformation::Residue const & rsd1,
    core::conformation::Residue const & rsd2
  ) const;

  bool is_loaded() const;

  void
  read_potential(std::string const & fn);

private:
  core::Size res_index ( std::string const & res_name ) const;
  core::Size atom_index( std::string const & atom_name ) const;

  bool potential_is_loaded_;

  boost::unordered_map< std::string, core::Size > atom_res_idx_;
  utility::vector1< utility::vector1< core::Real > > potential_;
};

DFIRE_Potential & get_DFIRE_potential();

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

#endif