Rosetta Protocols  2014.35
Namespaces | Functions | Variables
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 <protocols/qsar/scoring_grid/ScoreNormalization.fwd.hh>
#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)
 

Variables

static basic::Tracer protocols::ligand_docking::ligand_scores_tracer ("protocols.ligand_docking.ligand_scores", basic::t_debug)
 

Detailed Description

Author
Gordon Lemmon