ligand_docking_hbonds.cc File Reference

#include <core/types.hh>
#include <core/pose/Pose.hh>
#include <core/pose/extra_pose_info_util.hh>
#include <devel/init.hh>
#include <basic/options/option_macros.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/ScoreFunctionFactory.hh>
#include <core/scoring/methods/EnergyMethodOptions.hh>
#include <basic/Tracer.hh>
#include <core/scoring/hbonds/hbonds.hh>
#include <core/scoring/hbonds/HBondSet.hh>
#include <core/scoring/hbonds/HBondDatabase.hh>
#include <core/scoring/hbonds/constants.hh>
#include <core/scoring/hbonds/HBondOptions.hh>
#include <core/conformation/Residue.hh>
#include <utility/vector1.hh>
#include <utility/file/FileName.fwd.hh>
#include <string>
#include <protocols/jd2/JobDistributor.hh>
#include <protocols/moves/Mover.hh>
#include <protocols/moves/MoverContainer.hh>
#include <protocols/moves/MoverContainer.fwd.hh>
#include <protocols/symmetry/SetupForSymmetryMover.hh>
#include <protocols/ligand_docking/GALigandDock/GridHash3D.hh>
#include <protocols/ligand_docking/GALigandDock/GALigandDock.hh>
#include <protocols/ligand_docking/GALigandDock/GridScorer.hh>
#include <protocols/ligand_docking/GALigandDock/util.hh>

Classes
class	LigandDockingHbondsReporter

Functions
void	compute (core::pose::Pose const &pose, core::scoring::hbonds::HBondSet const &hbset, utility::vector1< core::Size > const &ligids, utility::vector1< core::Size > const &resids, core::Size &n_polars, core::Size &n_unsats, bool const &include_bb, std::string const &hb_metric)
int	main (int argc, char *argv[])

Variables
static basic::Tracer	TR ("apps.ligand_docking_hbonds")

Function Documentation

compute()

void compute	(	core::pose::Pose const &	pose,
		core::scoring::hbonds::HBondSet const &	hbset,
		utility::vector1< core::Size > const &	ligids,
		utility::vector1< core::Size > const &	resids,
		core::Size &	n_polars,
		core::Size &	n_unsats,
		bool const &	include_bb,
		std::string const &	hb_metric
	)

References pyrosetta.distributed.io::get_score_function(), beta_nonlocal::pose, basic::options::OptionKeys::out::sf, and TR.

Referenced by LigandDockingHbondsReporter::apply(), and pyrosetta.tests.distributed.test_dask_worker.TestDaskArgs::test_worker_extra().

main()

int main	(	int	argc,
		char *	argv[]
	)

References argv, test.T009_Exceptions::e, basic::init(), NEW_OPT, beta_sc_scan::seq, and basic::options::OptionKeys::symmetry::symmetry.

Variable Documentation

TR

basic::Tracer TR("apps.ligand_docking_hbonds") ( "apps.ligand_docking_hbonds"  )

static

Referenced by LigandDockingHbondsReporter::apply(), and compute().