ZincSiteEvaluator.cc File Reference

#include <devel/init.hh>
#include <devel/metal_interface/MetalSiteResidue.hh>
#include <devel/metal_interface/ZincSiteFinder.hh>
#include <devel/metal_interface/AddZincSiteConstraints.hh>
#include <devel/metal_interface/LigandBurial.hh>
#include <devel/metal_interface/ZincSecondShell.hh>
#include <protocols/jd2/JobDistributor.hh>
#include <protocols/moves/Mover.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/ScoreFunctionFactory.hh>
#include <core/scoring/Energies.hh>
#include <core/conformation/Conformation.hh>
#include <core/conformation/Residue.hh>
#include <core/pose/Pose.hh>
#include <core/pose/PDBInfo.hh>
#include <core/import_pose/import_pose.hh>
#include <basic/options/util.hh>
#include <basic/options/option.hh>
#include <basic/Tracer.hh>
#include <utility/vector1.hh>
#include <utility/file/FileName.hh>
#include <sstream>
#include <numeric/xyzVector.hh>
#include <numeric/conversions.hh>
#include <numeric/xyz.functions.hh>

Classes
class	ZincSiteEvaluator

Namespaces
	local

Typedefs
typedef numeric::xyzVector< core::Real >	point
typedef point	axis
typedef core::pose::Pose	Pose
typedef utility::pointer::owning_ptr< ZincSiteEvaluator >	ZincSiteEvaluatorOP

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

Variables
static basic::Tracer	TR ("apps.pilot.bder.ZincSiteEvaluator")
basic::options::BooleanOptionKey const	local::evaluate_coordinating_res_types ("evaluate_coordinating_res_types")
basic::options::BooleanOptionKey const	local::evaluate_coordinating_res_energies ("evaluate_coordinating_res_energies")
basic::options::BooleanOptionKey const	local::evaluate_zinc_geometry ("evaluate_zinc_geometry")
basic::options::BooleanOptionKey const	local::evaluate_zinc_neighbors ("evaluate_zinc_neighbors")
basic::options::BooleanOptionKey const	local::evaluate_ligand_sasa ("evaluate_ligand_sasa")
basic::options::BooleanOptionKey const	local::evaluate_zinc_second_shell ("evaluate_zinc_second_shell")
basic::options::BooleanOptionKey const	local::evaluate_mutations_native ("evaluate_mutations_native")
basic::options::FileOptionKey const	local::evaluate_mutations_native_pdb ("evaluate_mutations_native_pdb")
basic::options::StringOptionKey const	local::ligand_3_letter_code ("ligand_3_letter_code")
basic::options::IntegerOptionKey const	local::zinc_resnum ("zinc_resnum")
basic::options::IntegerOptionKey const	local::n_ligands ("n_ligands")

Detailed Description

Author

Bryan Der

Typedef Documentation

axis

typedef point axis

point

typedef numeric::xyzVector<core::Real> point

Pose

typedef core::pose::Pose Pose

ZincSiteEvaluatorOP

typedef utility::pointer::owning_ptr< ZincSiteEvaluator > ZincSiteEvaluatorOP

Function Documentation

main()

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

References argv, test.T009_Exceptions::e, local::evaluate_coordinating_res_energies, local::evaluate_coordinating_res_types, local::evaluate_ligand_sasa, local::evaluate_mutations_native, local::evaluate_mutations_native_pdb, local::evaluate_zinc_geometry, local::evaluate_zinc_neighbors, local::evaluate_zinc_second_shell, basic::init(), local::ligand_3_letter_code, local::n_ligands, basic::options::option, option, TR, and local::zinc_resnum.

Variable Documentation

TR

basic::Tracer TR("apps.pilot.bder.ZincSiteEvaluator") ( "apps.pilot.bder.ZincSiteEvaluator"  )

static

Referenced by ZincSiteEvaluator::apply(), ZincSiteEvaluator::evaluate_coordinating_res_energies(), ZincSiteEvaluator::evaluate_coordinating_res_types(), ZincSiteEvaluator::evaluate_mutations_native(), ZincSiteEvaluator::evaluate_zinc_neighbors(), ZincSiteEvaluator::evaluate_zinc_second_shell(), ZincSiteEvaluator::find_zinc_site(), and main().