LigandAligner.cc File Reference

Align a ligand to a reference ligand or an inferred reference ligand. More...

#include <protocols/ligand_docking/GALigandDock/LigandAligner.hh>
#include <protocols/ligand_docking/GALigandDock/GriddedAtomTreeMultifunc.hh>
#include <protocols/ligand_docking/GALigandDock/util.hh>
#include <core/types.hh>
#include <core/kinematics/MoveMap.hh>
#include <core/kinematics/FoldTree.hh>
#include <core/optimization/MinimizerOptions.hh>
#include <core/optimization/Minimizer.hh>
#include <core/pose/Pose.hh>
#include <core/scoring/func/SumFunc.hh>
#include <core/scoring/func/TopOutFunc.hh>
#include <core/scoring/func/ConstantFunc.hh>
#include <core/scoring/func/HarmonicFunc.hh>
#include <core/scoring/func/LinearPenaltyFunction.hh>
#include <core/scoring/constraints/CoordinateConstraint.hh>
#include <core/scoring/constraints/ConstraintSet.hh>
#include <core/scoring/hbonds/HBondSet.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/ScoreFunctionFactory.hh>
#include <core/scoring/methods/EnergyMethodOptions.hh>
#include <core/conformation/residue_datacache.hh>
#include <core/conformation/Residue.hh>
#include <core/chemical/Bond.fwd.hh>
#include <core/id/AtomID.hh>
#include <utility/vector1.hh>
#include <utility/string_util.hh>
#include <numeric/xyzVector.hh>
#include <numeric/random/random_xyz.hh>
#include <numeric/random/random.functions.hh>
#include <numeric/random/random.hh>
#include <numeric/xyz.functions.hh>
#include <ObjexxFCL/FArray3D.hh>
#include <core/scoring/electron_density/ElectronDensity.hh>
#include <numeric/fourier/SHT.hh>
#include <numeric/xyzVector.io.hh>
#include <basic/Tracer.hh>
#include <basic/options/option.hh>
#include <basic/options/keys/out.OptionKeys.gen.hh>
#include <fstream>
#include <string>
#include <boost/graph/adjacency_list.hpp>
#include <boost/graph/connected_components.hpp>
#include <core/optimization/MinimizerMap.hh>
#include <core/scoring/hbonds/hbonds.hh>
#include <core/scoring/lkball/LK_BallEnergy.hh>

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

Functions
static basic::Tracer	protocols::ligand_docking::ga_ligand_dock::TR ("ligand_align")

Detailed Description

Align a ligand to a reference ligand or an inferred reference ligand.

Author

Hahnbeom Park and Frank DiMaio