ZincSiteEvaluator Class Reference

Inheritance diagram for ZincSiteEvaluator:

Public Member Functions
	ZincSiteEvaluator ()
virtual	~ZincSiteEvaluator ()
virtual bool	find_zinc_site (Pose const &pose)
virtual void	score_pose (Pose &pose)
virtual void	evaluate_zinc_geometry (Pose &pose)
virtual void	evaluate_coordinating_res_types (Pose const &pose)
virtual void	evaluate_coordinating_res_energies (Pose const &pose)
virtual void	evaluate_zinc_neighbors (Pose const &pose)
virtual void	evaluate_ligand_sasa (Pose const &pose)
virtual void	evaluate_zinc_second_shell (Pose const &pose)
virtual void	evaluate_mutations_native (Pose const &pose, Pose const &native_pose)
virtual void	apply (Pose &pose)
virtual std::string	get_name () const

Private Attributes
utility::vector1< devel::metal_interface::MetalSiteResidueOP >	msr_
core::scoring::ScoreFunctionOP	scorefxn_

Constructor & Destructor Documentation

ZincSiteEvaluator()

ZincSiteEvaluator::ZincSiteEvaluator ( )

inline

~ZincSiteEvaluator()

virtual ZincSiteEvaluator::~ZincSiteEvaluator ( )

inlinevirtual

Member Function Documentation

apply()

virtual void ZincSiteEvaluator::apply ( Pose &  pose )

inlinevirtual

References 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, docking::native_pose, basic::options::option, beta_nonlocal::pose, pyrosetta.distributed.io::pose_from_file, TR, basic::options::OptionKeys::inout::dbms::user, and value.

Referenced by pyrosetta.distributed.tasks.rosetta_scripts.BaseRosettaScriptsTask::execute().

evaluate_coordinating_res_energies()

virtual void ZincSiteEvaluator::evaluate_coordinating_res_energies ( Pose const &  pose )

inlinevirtual

References create_a3b_hbs::i, beta_nonlocal::pose, and TR.

evaluate_coordinating_res_types()

virtual void ZincSiteEvaluator::evaluate_coordinating_res_types ( Pose const &  pose )

inlinevirtual

References create_a3b_hbs::i, beta_nonlocal::pose, and TR.

evaluate_ligand_sasa()

virtual void ZincSiteEvaluator::evaluate_ligand_sasa ( Pose const &  pose )

inlinevirtual

References local::ligand_3_letter_code, basic::options::option, and beta_nonlocal::pose.

evaluate_mutations_native()

virtual void ZincSiteEvaluator::evaluate_mutations_native ( Pose const &  pose, Pose const &  native_pose  )

inlinevirtual

References demo.D060_Folding::counter, lactamize::filename, create_a3b_hbs::i, docking::native_pose, beta_nonlocal::pose, and TR.

evaluate_zinc_geometry()

virtual void ZincSiteEvaluator::evaluate_zinc_geometry ( Pose &  pose )

inlinevirtual

References beta_nonlocal::pose.

evaluate_zinc_neighbors()

virtual void ZincSiteEvaluator::evaluate_zinc_neighbors ( Pose const &  pose )

inlinevirtual

References local::ligand_3_letter_code, basic::options::option, beta_nonlocal::pose, and TR.

evaluate_zinc_second_shell()

virtual void ZincSiteEvaluator::evaluate_zinc_second_shell ( Pose const &  pose )

inlinevirtual

References create_a3b_hbs::i, beta_nonlocal::pose, and TR.

find_zinc_site()

virtual bool ZincSiteEvaluator::find_zinc_site ( Pose const &  pose )

inlinevirtual

References local::n_ligands, basic::options::option, beta_nonlocal::pose, TR, basic::options::OptionKeys::inout::dbms::user, and local::zinc_resnum.

get_name()

virtual std::string ZincSiteEvaluator::get_name ( ) const

inlinevirtual

score_pose()

virtual void ZincSiteEvaluator::score_pose ( Pose &  pose )

inlinevirtual

References beta_nonlocal::pose, oop_conformations::scorefxn, and basic::options::OptionKeys::frags::scoring::scoring.

Member Data Documentation

msr_

utility::vector1< devel::metal_interface::MetalSiteResidueOP > ZincSiteEvaluator::msr_

private

scorefxn_

core::scoring::ScoreFunctionOP ZincSiteEvaluator::scorefxn_

private

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The documentation for this class was generated from the following file:

• src/apps/pilot/bder/ZincSiteEvaluator.cc