lig_polar_unsat.cc File Reference

#include <core/pose/metrics/simple_calculators/SasaCalculator.hh>
#include <protocols/simple_pose_metric_calculators/NumberHBondsCalculator.hh>
#include <core/pose/metrics/CalculatorFactory.hh>
#include <basic/MetricValue.hh>
#include <protocols/simple_pose_metric_calculators/BuriedUnsatisfiedPolarsCalculator.hh>
#include <basic/Tracer.hh>
#include <basic/options/util.hh>
#include <basic/options/option.hh>
#include <basic/options/option_macros.hh>
#include <basic/options/keys/out.OptionKeys.gen.hh>
#include <basic/options/after_opts.hh>
#include <core/import_pose/import_pose.hh>
#include <devel/init.hh>
#include <core/io/pdb/pdb_writer.hh>
#include <core/scoring/ScoreFunctionFactory.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/pose/PDBInfo.hh>
#include <core/pose/Pose.hh>
#include <core/conformation/Residue.hh>
#include <core/chemical/ResidueType.hh>
#include <set>
#include <string>

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

Variables
static basic::Tracer	TR ("apps.pilot.list_accpt_pos")
	Computes a ligand's buried polar unsatisfied atoms. More...

Function Documentation

main()

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

References argv, utility::io::oc::cout, basic::init(), basic::options::OptionKeys::mh::filter::lig, pyrosetta.distributed.io::pose_from_file, oop_conformations::scorefxn, basic::options::start_file(), and basic::MetricValue< T >::value().

Variable Documentation

TR

basic::Tracer TR("apps.pilot.list_accpt_pos") ( "apps.pilot.list_accpt_pos"  )

static

Computes a ligand's buried polar unsatisfied atoms.

Parameters

[in]	-s	<PDBFIL>, where <PDBFIL> is the path to the PDB file containing the pose
[in]	-extra_res_fa	<PARFIL>, where <PARFIL> is the path to the params file describing the ligand

It is assumed that the ligand is the last residue of the pose

Author

Andrea Bazzoli (bazzo.nosp@m.li@k.nosp@m.u.edu)