ligand_scores.cc File Reference

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#include <protocols/ligand_docking/ligand_scores.hh>
#include <core/pose/util.hh>
#include <protocols/rigid/RigidBodyMover.hh>
#include <protocols/rigid/RB_geometry.hh>
#include <ObjexxFCL/FArray1D.hh>
#include <protocols/moves/Mover.hh>
#include <protocols/qsar/scoring_grid/ScoreNormalization.hh>
#include <protocols/qsar/scoring_grid/GridManager.hh>
#include <protocols/jd2/Job.hh>
#include <core/kinematics/FoldTree.hh>
#include <core/conformation/Residue.hh>
#include <core/conformation/Conformation.hh>
#include <core/scoring/Energies.hh>
#include <core/scoring/rms_util.hh>
#include <core/scoring/rms_util.tmpl.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/pose/PDBInfo.hh>
#include <core/types.hh>
#include <core/scoring/ScoreType.hh>
#include <basic/Tracer.hh>
#include <core/kinematics/MoveMap.fwd.hh>
#include <sstream>
#include <utility/vector1.hh>

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

Functions
void	protocols::ligand_docking::append_interface_deltas (core::Size jump_id, protocols::jd2::JobOP job, core::pose::Pose const &after, const core::scoring::ScoreFunctionOP scorefxn, std::string const &prefix)
	append interface_delta scores More...
void	protocols::ligand_docking::append_interface_deltas (core::Size jump_id, protocols::jd2::JobOP job, core::pose::Pose const &after, const core::scoring::ScoreFunctionOP scorefxn, std::string const &prefix, protocols::qsar::scoring_grid::ScoreNormalizationOP normalization_function)
void	protocols::ligand_docking::append_ligand_travel (core::Size jump_id, protocols::jd2::JobOP job, core::pose::Pose const &before, core::pose::Pose const &after, std::string const &prefix)
	Another interesting metric – how far does the ligand centroid move? More...
void	protocols::ligand_docking::append_ligand_grid_scores (core::Size jump_id, protocols::jd2::JobOP job, core::pose::Pose const &after, std::string const &prefix)
void	protocols::ligand_docking::append_ligand_grid_scores (core::Size jump_id, protocols::jd2::JobOP job, core::pose::Pose const &after, std::string const &prefix, protocols::qsar::scoring_grid::ScoreNormalizationOP normalization_function)
void	protocols::ligand_docking::append_radius_of_gyration (core::Size jump_id, protocols::jd2::JobOP job, core::pose::Pose const &before, std::string const &prefix)
	Calculate radius of gyration for downstream non-H atoms. More...
void	protocols::ligand_docking::append_ligand_RMSD (core::Size const jump_id, protocols::jd2::JobOP job, core::pose::Pose const &before, core::pose::Pose const &after, std::string const &prefix)
void	protocols::ligand_docking::append_multi_residue_ligand_RMSD (core::Size jump_id, protocols::jd2::JobOP job, core::pose::Pose const &before, core::pose::Pose const &after, std::string const &prefix)
void	protocols::ligand_docking::append_automorphic_rmsd (core::Size ligand_residue_id, protocols::jd2::JobOP job, core::pose::Pose const &before, core::pose::Pose const &after, std::string const &prefix)

Detailed Description

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