surf_vol.hh

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// vi: set ts=2 noet:
//
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/// @file   core/scoring/methods/surf_vol.hh
/// @brief  Packing Score
/// @author Will Sheffler


#ifndef INCLUDED_core_scoring_packing_surf_vol_hh
#define INCLUDED_core_scoring_packing_surf_vol_hh

//Unit headers
// AUTO-REMOVED #include <core/scoring/packing/PoseBalls.hh>

//Package headers
#include <core/pose/Pose.fwd.hh>
#include <core/id/AtomID_Map.hh>

//numeric headers
#include <numeric/xyzVector.hh>

#include <utility/vector1.hh>




namespace core {
namespace scoring {
namespace packing {

  struct SurfVol {
    Real tot_surf, tot_vol;
    core::id::AtomID_Map< core::Real> surf;
    core::id::AtomID_Map< core::Real> vol;
  };

  struct SurfVolDeriv {
    Real tot_surf, tot_vol;
    core::id::AtomID_Map< core::Real > surf;
    core::id::AtomID_Map< core::Real > vol;
    core::id::AtomID_Map< numeric::xyzVector<core::Real> > dsurf;
    core::id::AtomID_Map< numeric::xyzVector<core::Real> > dvol;
  };

  Real
  get_surf_tot(
    pose::Pose const & pose,
    core::Real const   probe_radius
  );

  SurfVol
  get_surf_vol(
    pose::Pose const & pose,
    core::Real const   probe_radius = 1.4
  );

  SurfVolDeriv
  get_surf_vol_deriv(
    pose::Pose const & pose,
    core::Real const   probe_radius = 1.4
  );



}
}
}

#endif // INCLUDED_core_scoring_packing_surf_vol_HH