MMBondLengthScore.hh

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//
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/// @file   core/scoring/mm/MMBondLengthScore.hh
/// @brief  Molecular mechanics bond length score class
/// @author Frank DiMaio (based on Colin Smith's MMBondAngle potential)


#ifndef INCLUDED_core_scoring_mm_MMBondLengthScore_hh
#define INCLUDED_core_scoring_mm_MMBondLengthScore_hh

// Unit headers
/// you cannot #include yourself #include <core/scoring/mm/MMBondLengthScore.hh>
#include <core/scoring/mm/MMBondLengthLibrary.hh>

// Project headers
#include <core/chemical/MMAtomTypeSet.fwd.hh>

#include <core/types.hh>

// Utility header
#include <utility/pointer/access_ptr.hh>
#include <utility/pointer/owning_ptr.hh>
#include <utility/pointer/ReferenceCount.hh>

// C++ headers
#include <map>


namespace core {
namespace scoring {
namespace mm {


class MMBondLengthScore : public utility::pointer::ReferenceCount
{
public:
  ///@brief Automatically generated virtual destructor for class deriving directly from ReferenceCount
  virtual ~MMBondLengthScore();

  MMBondLengthScore();
  MMBondLengthScore( MMBondLengthLibrary const & mmtl );

  Real score( Real Kb, Real b0, Real d ) const;
  Real score( mm_bondlength_atom_pair mm_atomtype_set, Real d ) const;

  Real dscore( Real Kb, Real b0, Real d ) const;
  Real dscore( mm_bondlength_atom_pair bondlength_atom_set, Real d ) const;

private:

  /// @brief Local MMBondLengthLibrary for looking up bond angle parameters
  MMBondLengthLibrary const & mm_bondlength_library_;

};

} // namespace mm
} // namespace scoring
} // namespace core


#endif // INCLUDED_core_mm_MMBondLengthScore_HH