GridScorer.hh File Reference

Grid-based scoring for GA ligand docking. More...

#include <protocols/ligand_docking/GALigandDock/GridScorer.fwd.hh>
#include <protocols/ligand_docking/GALigandDock/LigandConformer.hh>
#include <protocols/ligand_docking/GALigandDock/GridHash3D.hh>
#include <protocols/ligand_docking/GALigandDock/RotamerData.hh>
#include <core/types.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/conformation/Residue.fwd.hh>
#include <core/energy_methods/CartesianBondedEnergy.fwd.hh>
#include <core/scoring/etable/Etable.hh>
#include <core/conformation/Atom.hh>
#include <core/optimization/MinimizerMap.fwd.hh>
#include <core/optimization/MinimizerOptions.fwd.hh>
#include <core/scoring/lkball/LK_BallEnergy.fwd.hh>
#include <core/scoring/etable/coulomb/Coulomb.fwd.hh>
#include <core/scoring/ScoreFunction.hh>
#include <ObjexxFCL/FArray3D.hh>
#include <numeric/xyzVector.hh>
#include <numeric/cubic_polynomial.hh>
#include <utility/vector1.hh>
#include <cmath>
#include <chrono>
#include <core/scoring/hbonds/HBondDatabase.fwd.hh>
#include <core/scoring/hbonds/HBondDatabase.hh>
#include <core/scoring/hbonds/constants.hh>
#include <core/scoring/hbonds/HBondOptions.hh>
#include <core/scoring/hbonds/hbonds_geom.hh>

Classes
class	protocols::ligand_docking::ga_ligand_dock::GridScorer
	Grid representation of scorefunction. More...

Namespaces
	protocols
	The instance of Loops contained by AbrelaxApplication should be replaced by a LoopsOP.
	protocols::ligand_docking
	protocols::ligand_docking::ga_ligand_dock

Typedefs
typedef utility::pointer::shared_ptr< GridScorer >	protocols::ligand_docking::ga_ligand_dock::GridScorerOP
typedef utility::pointer::shared_ptr< GridScorer const >	protocols::ligand_docking::ga_ligand_dock::GridScorerCOP

Functions
core::Real	protocols::ligand_docking::ga_ligand_dock::get_hbond_score_weighted (core::scoring::ScoreFunctionOP sf, core::scoring::hbonds::HBondDatabaseCOP database, core::scoring::hbonds::HBondOptions const &hbopt, core::scoring::hbonds::HBEvalTuple const &hbt, numeric::xyzVector< core::Real > const &D, numeric::xyzVector< core::Real > const &H, numeric::xyzVector< core::Real > const &A, numeric::xyzVector< core::Real > const &B, numeric::xyzVector< core::Real > const &B_0)

Detailed Description

Grid-based scoring for GA ligand docking.

Grid-based scoring for GA ligand docking. Full grid-based implementation of beta16.

Author

Hahnbeom Park and Frank DiMaio