ProtLigEnsemble.cc File Reference

implementation of docking with protein and ligand ensembles More...

#include <protocols/ligand_docking/ProtLigEnsemble.hh>
#include <protocols/ligand_docking/ProtLigEnsembleCreator.hh>
#include <protocols/ligand_docking/HighResEnsemble.hh>
#include <core/pose/util.hh>
#include <core/pose/PDBInfo.hh>
#include <core/pose/chains_util.hh>
#include <core/pack/task/TaskFactory.hh>
#include <protocols/moves/Mover.hh>
#include <protocols/minimization_packing/MinMover.hh>
#include <protocols/moves/MonteCarlo.hh>
#include <protocols/minimization_packing/PackRotamersMover.hh>
#include <protocols/minimization_packing/RotamerTrialsMover.hh>
#include <protocols/rigid/RigidBodyMover.hh>
#include <core/chemical/ResidueTypeFinder.hh>
#include <basic/options/option.hh>
#include <basic/options/keys/docking.OptionKeys.gen.hh>
#include <core/chemical/ResidueTypeSet.hh>
#include <core/chemical/AA.hh>
#include <core/conformation/Conformation.hh>
#include <core/optimization/MinimizerOptions.hh>
#include <core/kinematics/MoveMap.hh>
#include <core/pack/palette/CustomBaseTypePackerPalette.hh>
#include <core/pack/rotamer_set/UnboundRotamersOperation.hh>
#include <core/select/residue_selector/NeighborhoodResidueSelector.hh>
#include <core/scoring/ScoreFunction.hh>
#include <protocols/ligand_docking/ligand_scores.hh>
#include <core/pose/Pose.hh>
#include <core/conformation/Residue.hh>
#include <core/chemical/ResidueType.hh>
#include <basic/options/keys/out.OptionKeys.gen.hh>
#include <protocols/jd2/util.hh>
#include <algorithm>
#include <sstream>
#include <utility/string_util.hh>
#include <core/types.hh>
#include <basic/Tracer.hh>
#include <core/pack/task/PackerTask.hh>
#include <utility/tag/Tag.hh>
#include <string>
#include <utility/vector1.hh>
#include <utility/io/util.hh>
#include <utility/tag/XMLSchemaGeneration.hh>
#include <protocols/moves/mover_schemas.hh>
#include <basic/citation_manager/CitationCollection.hh>
#include <basic/citation_manager/CitationManager.hh>
#include <basic/datacache/DataMap.hh>
#include <core/pack/task/ResidueLevelTask.hh>

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

Functions
static basic::Tracer	protocols::ligand_docking::TR ("protocols.ligand_docking.ligand_options.Protocol")
ProtLigPair_info	protocols::ligand_docking::process_line (std::string &line)
void	protocols::ligand_docking::info_to_rank (utility::vector1< ProtLigPair_info > &vector)
bool	protocols::ligand_docking::sort_by_binding (const ProtLigPair_info &left_pair, const ProtLigPair_info &right_pair)

Detailed Description

implementation of docking with protein and ligand ensembles

Author

Darwin Fu (darwi.nosp@m.nyfu.nosp@m.@gmai.nosp@m.l.co.nosp@m.m)