ligand_scores.hh File Reference

#include <core/scoring/ScoreFunction.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <basic/Tracer.hh>
#include <core/types.hh>
#include <protocols/jd2/Job.fwd.hh>
#include <utility/vector1.hh>

Go to the source code of this file.

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

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

Functions
static basic::Tracer	protocols::ligand_docking::ligand_scores_tracer ("protocols.ligand_docking.ligand_scores", basic::t_debug)
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)
	append interface_delta scores More...
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)
	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)
void	protocols::ligand_docking::append_radius_of_gyration (core::Size jump_id, protocols::jd2::JobOP job, core::pose::Pose const &before)
	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)
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)
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)