protocols::sewing::requirements::LigandClashRequirement Class Reference

Assembly requirement that clash checks the assembly backbone with its bound ligands. More...

#include <LigandClashRequirement.hh>

Inheritance diagram for protocols::sewing::requirements::LigandClashRequirement:

Public Member Functions
	LigandClashRequirement ()
	LigandClashRequirement (LigandClashRequirement const &src)
	~LigandClashRequirement () override
LigandClashRequirementOP	clone () const
std::pair< bool, bool >	test (data_storage::SmartAssemblyOP assembly) override
std::string	get_name () override
core::Size	get_maximum_clashes_allowed () const
core::Real	get_clash_radius () const
void	set_maximum_clashes_allowed (core::Size)
void	set_clash_radius (core::Real)
void	set_options_from_tag (utility::tag::TagCOP requirement_tag, basic::datacache::DataMap &datamap) override
Public Member Functions inherited from protocols::sewing::requirements::LigandAssemblyRequirement
	~LigandAssemblyRequirement () override=default
	Destructor. More...
Public Member Functions inherited from protocols::sewing::requirements::AssemblyRequirement
virtual	~AssemblyRequirement ()=default
	Destructor. More...
	AssemblyRequirement ()=default
	Prevent direct instantiation: No other constructors allowed. More...
	AssemblyRequirement (AssemblyRequirement const &)=default

Static Public Member Functions
static void	provide_xml_schema (utility::tag::XMLSchemaDefinition &)
static std::string	type_name ()

Private Attributes
core::Size	maximum_clashes_allowed_
core::Real	clash_radius_
data_storage::LigandResidueOP	active_ligand_residue_
data_storage::LigandContactOP	active_ligand_contact_
core::chemical::AtomTypeSetCAP	atom_types_
core::Size	current_clashes_
data_storage::SmartSegmentOP	active_segment_
core::Size	active_resnum_
data_storage::SmartSewingResidueOP	active_residue_
std::pair< bool, bool >	test_results_

Additional Inherited Members
Protected Member Functions inherited from protocols::sewing::requirements::LigandAssemblyRequirement
	LigandAssemblyRequirement ()=default
	Prevent direct instantiation: No other constructors allowed. More...
	LigandAssemblyRequirement (LigandAssemblyRequirement const &)=default

Detailed Description

Assembly requirement that clash checks the assembly backbone with its bound ligands.

Constructor & Destructor Documentation

protocols::sewing::requirements::LigandClashRequirement::LigandClashRequirement

(

)

References atom_types_.

protocols::sewing::requirements::LigandClashRequirement::LigandClashRequirement

(

LigandClashRequirement const &

src

)

protocols::sewing::requirements::LigandClashRequirement::~LigandClashRequirement ( )

overridedefault

Member Function Documentation

LigandClashRequirementOP protocols::sewing::requirements::LigandClashRequirement::clone

(

)

const

core::Real protocols::sewing::requirements::LigandClashRequirement::get_clash_radius

(

)

const

References clash_radius_.

core::Size protocols::sewing::requirements::LigandClashRequirement::get_maximum_clashes_allowed

(

)

const

References maximum_clashes_allowed_.

std::string protocols::sewing::requirements::LigandClashRequirement::get_name ( )

inlineoverridevirtual

Implements protocols::sewing::requirements::LigandAssemblyRequirement.

References type_name().

void protocols::sewing::requirements::LigandClashRequirement::provide_xml_schema ( utility::tag::XMLSchemaDefinition &  xsd )

static

References protocols::sewing::requirements::AssemblyRequirementFactory::assembly_requirement_ct_namer(), protocols::sewing::requirements::ClashRequirement::get_xml_attributes(), and type_name().

Referenced by protocols::sewing::requirements::LigandClashRequirementCreator::provide_xml_schema().

void protocols::sewing::requirements::LigandClashRequirement::set_clash_radius

(

core::Real

setting

)

References clash_radius_.

void protocols::sewing::requirements::LigandClashRequirement::set_maximum_clashes_allowed

(

core::Size

setting

)

References maximum_clashes_allowed_.

void protocols::sewing::requirements::LigandClashRequirement::set_options_from_tag ( utility::tag::TagCOP  requirement_tag, basic::datacache::DataMap &  datamap  )

overridevirtual

Implements protocols::sewing::requirements::LigandAssemblyRequirement.

References clash_radius_, maximum_clashes_allowed_, and protocols::sewing::requirements::TR().

std::pair< bool, bool > protocols::sewing::requirements::LigandClashRequirement::test ( data_storage::SmartAssemblyOP  assembly )

overridevirtual

Implements protocols::sewing::requirements::LigandAssemblyRequirement.

References active_ligand_contact_, active_ligand_residue_, active_residue_, active_resnum_, active_segment_, atom_types_, clash_radius_, current_clashes_, maximum_clashes_allowed_, test_results_, and protocols::sewing::requirements::TR().

std::string protocols::sewing::requirements::LigandClashRequirement::type_name ( )

static

Referenced by get_name(), protocols::sewing::requirements::LigandClashRequirementCreator::keyname(), and provide_xml_schema().

Member Data Documentation

data_storage::LigandContactOP protocols::sewing::requirements::LigandClashRequirement::active_ligand_contact_

private

Referenced by test().

data_storage::LigandResidueOP protocols::sewing::requirements::LigandClashRequirement::active_ligand_residue_

private

Referenced by test().

data_storage::SmartSewingResidueOP protocols::sewing::requirements::LigandClashRequirement::active_residue_

private

Referenced by test().

core::Size protocols::sewing::requirements::LigandClashRequirement::active_resnum_

private

Referenced by test().

data_storage::SmartSegmentOP protocols::sewing::requirements::LigandClashRequirement::active_segment_

private

Referenced by test().

core::chemical::AtomTypeSetCAP protocols::sewing::requirements::LigandClashRequirement::atom_types_

private

Referenced by LigandClashRequirement(), and test().

core::Real protocols::sewing::requirements::LigandClashRequirement::clash_radius_

private

Referenced by get_clash_radius(), set_clash_radius(), set_options_from_tag(), and test().

core::Size protocols::sewing::requirements::LigandClashRequirement::current_clashes_

private

Referenced by test().

core::Size protocols::sewing::requirements::LigandClashRequirement::maximum_clashes_allowed_

private

Referenced by get_maximum_clashes_allowed(), set_maximum_clashes_allowed(), set_options_from_tag(), and test().

std::pair< bool,bool > protocols::sewing::requirements::LigandClashRequirement::test_results_

private

Referenced by test().

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

• src/protocols/sewing/requirements/LigandClashRequirement.hh
• src/protocols/sewing/requirements/LigandClashRequirement.cc