zinc2_homodimer_setup Class Reference

Inheritance diagram for zinc2_homodimer_setup:

Public Member Functions
	zinc2_homodimer_setup ()
	~zinc2_homodimer_setup () override=default
void	apply (Pose &pose) override
virtual Pose	setup_grafted_monomer (Pose &pose)
virtual Pose	setup_homodimer (Pose &grafted_monomer)
virtual void	rollmove_to_inverse_C2_symmetry (Pose &homodimer)
virtual void	setup_metalsites (Pose &homodimer)
virtual void	setup_filter_clashes ()
virtual void	gridsearch_symmetric_alignments (Pose &homodimer)
virtual void	filter_metal_geom (Pose &homodimer, std::string angle_tag)
virtual void	filter_clashes (Pose &homodimer, std::string angle_tag)
std::string	get_name () const override

Private Attributes
Pose	match1_
Pose	match2_
Pose	homodimer_with_matches_
Size	zinc1_res_
Size	zinc2_res_
utility::vector1< protocols::metal_interface::MetalSiteResidueOP >	msr_1_
utility::vector1< protocols::metal_interface::MetalSiteResidueOP >	msr_2_
protocols::analysis::InterfaceAnalyzerMoverOP	interface_analyzer_
core::scoring::ScoreFunctionOP	scorefunction_

Constructor & Destructor Documentation

zinc2_homodimer_setup()

zinc2_homodimer_setup::zinc2_homodimer_setup ( )

inline

References match1, match2, basic::options::option, pyrosetta.distributed.io::pose_from_file, TR, and value.

~zinc2_homodimer_setup()

zinc2_homodimer_setup::~zinc2_homodimer_setup ( )

overridedefault

Member Function Documentation

apply()

void zinc2_homodimer_setup::apply ( Pose &  pose )

inlineoverride

References basic::options::OptionKeys::willmatch::homodimer, beta_nonlocal::pose, and TR.

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

filter_clashes()

virtual void zinc2_homodimer_setup::filter_clashes ( Pose &  homodimer, std::string  angle_tag  )

inlinevirtual

References utility::file::FileName::base(), ddG_centroid_cutoff, numeric::xyzVector< T >::distance(), basic::options::OptionKeys::willmatch::homodimer, utility::file::FileName::name(), basic::options::option, TR, value, and zn_zn_distance_cutoff.

filter_metal_geom()

virtual void zinc2_homodimer_setup::filter_metal_geom ( Pose &  homodimer, std::string  angle_tag  )

inlinevirtual

References numeric::angle_of(), oop_conformations::angles, numeric::conversions::degrees(), basic::options::OptionKeys::willmatch::homodimer, create_a3b_hbs::j, basic::options::option, p1_1, p1_2, p1_3, tetrahedral_angle_sumsq_cutoff, TR, and value.

get_name()

std::string zinc2_homodimer_setup::get_name ( ) const

inlineoverride

gridsearch_symmetric_alignments()

virtual void zinc2_homodimer_setup::gridsearch_symmetric_alignments ( Pose &  homodimer )

inlinevirtual

References basic::options::OptionKeys::hotspot::angle, angle_rotation_increment, basic::options::OptionKeys::willmatch::homodimer, create_a3b_hbs::i, and basic::options::option.

rollmove_to_inverse_C2_symmetry()

virtual void zinc2_homodimer_setup::rollmove_to_inverse_C2_symmetry ( Pose &  homodimer )

inlinevirtual

References vector::cross_product(), basic::options::OptionKeys::willmatch::homodimer, and numeric::midpoint().

setup_filter_clashes()

virtual void zinc2_homodimer_setup::setup_filter_clashes ( )

inlinevirtual

References basic::options::OptionKeys::frags::scoring::scoring.

setup_grafted_monomer()

virtual Pose zinc2_homodimer_setup::setup_grafted_monomer ( Pose &  pose )

inlinevirtual

References beta_nonlocal::pose, and TR.

setup_homodimer()

virtual Pose zinc2_homodimer_setup::setup_homodimer ( Pose &  grafted_monomer )

inlinevirtual

References basic::options::OptionKeys::willmatch::homodimer, create_a3b_hbs::i, and TR.

setup_metalsites()

virtual void zinc2_homodimer_setup::setup_metalsites ( Pose &  homodimer )

inlinevirtual

References basic::options::OptionKeys::willmatch::homodimer, and TR.

Member Data Documentation

homodimer_with_matches_

Pose zinc2_homodimer_setup::homodimer_with_matches_

private

interface_analyzer_

protocols::analysis::InterfaceAnalyzerMoverOP zinc2_homodimer_setup::interface_analyzer_

private

match1_

Pose zinc2_homodimer_setup::match1_

private

match2_

Pose zinc2_homodimer_setup::match2_

private

msr_1_

utility::vector1< protocols::metal_interface::MetalSiteResidueOP > zinc2_homodimer_setup::msr_1_

private

msr_2_

utility::vector1< protocols::metal_interface::MetalSiteResidueOP > zinc2_homodimer_setup::msr_2_

private

scorefunction_

core::scoring::ScoreFunctionOP zinc2_homodimer_setup::scorefunction_

private

zinc1_res_

Size zinc2_homodimer_setup::zinc1_res_

private

zinc2_res_

Size zinc2_homodimer_setup::zinc2_res_

private

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

• src/apps/public/design/zinc2_homodimer_setup.cc