HemeReplace Class Reference

Replaces original porphyrin ligand with heme and rescores the pose. Prints energy difference between two ligands. More...

Inheritance diagram for HemeReplace:

Public Member Functions
	HemeReplace ()
virtual	~HemeReplace ()
virtual std::string	get_name () const
virtual void	apply (core::pose::Pose &pose)

Private Member Functions
void	replace_ligand (core::pose::Pose &pose)
void	find_ligand (core::pose::Pose const &pose)
void	setup_task_factory (core::pose::Pose const &pose)

Private Attributes
core::scoring::ScoreFunctionOP	score_function_
core::pose::PoseOP	heme_coords_
protocols::relax::FastRelaxOP	fast_relax_
protocols::simple_moves::PackRotamersMoverOP	initial_repack_mover_
protocols::simple_moves::PackRotamersMoverOP	restricted_repack_mover_
core::Size	porphyrin_position_

Detailed Description

Replaces original porphyrin ligand with heme and rescores the pose. Prints energy difference between two ligands.

Constructor & Destructor Documentation

HemeReplace()

HemeReplace::HemeReplace ( )

inline

References fast_relax_, local::heme_conformation, heme_coords_, initial_repack_mover_, basic::options::OptionKeys::in::file::native, docking::native_pose, basic::options::option, pyrosetta.io::pose_from_pdb(), restricted_repack_mover_, score_function_, basic::options::OptionKeys::inout::dbms::user, and value.

~HemeReplace()

virtual HemeReplace::~HemeReplace ( )

inlinevirtual

Member Function Documentation

apply()

virtual void HemeReplace::apply ( core::pose::Pose &  pose )

inlinevirtual

References fast_relax_, find_ligand(), create_a3b_hbs::ii, initial_repack_mover_, utility::min(), local::no_relax, local::num_trials, basic::options::option, porphyrin_position_, beta_nonlocal::pose, ObjexxFCL::pow(), replace_ligand(), restricted_repack_mover_, runtime_assert, score_function_, setup_task_factory(), TR, and value.

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

find_ligand()

void HemeReplace::find_ligand ( core::pose::Pose const &  pose )

inlineprivate

References create_a3b_hbs::i, porphyrin_position_, beta_nonlocal::pose, and runtime_assert.

Referenced by apply().

get_name()

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

inlinevirtual

replace_ligand()

void HemeReplace::replace_ligand ( core::pose::Pose &  pose )

inlineprivate

References heme_coords_, porphyrin_position_, beta_nonlocal::pose, and runtime_assert.

Referenced by apply().

setup_task_factory()

void HemeReplace::setup_task_factory ( core::pose::Pose const &  pose )

inlineprivate

References fast_relax_, basic::options::option, porphyrin_position_, beta_nonlocal::pose, local::repacking_distance, predPRE::resnum, restricted_repack_mover_, runtime_assert, and value.

Referenced by apply().

Member Data Documentation

fast_relax_

protocols::relax::FastRelaxOP HemeReplace::fast_relax_

private

Referenced by apply(), HemeReplace(), and setup_task_factory().

heme_coords_

core::pose::PoseOP HemeReplace::heme_coords_

private

Referenced by HemeReplace(), and replace_ligand().

initial_repack_mover_

protocols::simple_moves::PackRotamersMoverOP HemeReplace::initial_repack_mover_

private

Referenced by apply(), and HemeReplace().

porphyrin_position_

core::Size HemeReplace::porphyrin_position_

private

Referenced by apply(), find_ligand(), replace_ligand(), and setup_task_factory().

restricted_repack_mover_

protocols::simple_moves::PackRotamersMoverOP HemeReplace::restricted_repack_mover_

private

Referenced by apply(), HemeReplace(), and setup_task_factory().

score_function_

core::scoring::ScoreFunctionOP HemeReplace::score_function_

private

Referenced by apply(), and HemeReplace().

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

• src/apps/pilot/guffysl/heme_replace.cc