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GridScorer.hh File Reference

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

#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.hh>
#include <core/conformation/Residue.hh>
#include <core/scoring/hbonds/HBEvalTuple.hh>
#include <core/scoring/hbonds/hbonds.hh>
#include <core/scoring/hbonds/hbonds_geom.hh>
#include <core/scoring/hbonds/HBondOptions.hh>
#include <core/energy_methods/CartesianBondedEnergy.fwd.hh>
#include <core/scoring/etable/Etable.hh>
#include <core/conformation/Atom.hh>
#include <core/optimization/MinimizerMap.hh>
#include <core/optimization/MinimizerOptions.hh>
#include <core/scoring/lkball/LK_BallEnergy.hh>
#include <core/scoring/etable/coulomb/Coulomb.hh>
#include <core/scoring/ScoreFunction.hh>
#include <ObjexxFCL/FArray3D.hh>
#include <numeric/xyzVector.hh>
#include <numeric/cubic_polynomial.hh>
#include <utility/vector1.hh>
#include <core/scoring/electron_density/SplineInterp.hh>
#include <core/scoring/electron_density/util.hh>
#include <core/scoring/DerivVectorPair.hh>
#include <cmath>
#include <chrono>

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
 

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