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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:
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Public Member Functions

 LigandClashRequirement ()
 
 LigandClashRequirement (LigandClashRequirement const &src)
 
 ~LigandClashRequirement () override
 
LigandClashRequirementOP clone () const
 
std::pair< bool, booltest (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, booltest_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
std::string protocols::sewing::requirements::LigandClashRequirement::get_name ( )
inlineoverridevirtual
void protocols::sewing::requirements::LigandClashRequirement::provide_xml_schema ( utility::tag::XMLSchemaDefinition &  xsd)
static
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)
void protocols::sewing::requirements::LigandClashRequirement::set_options_from_tag ( utility::tag::TagCOP  requirement_tag,
basic::datacache::DataMap &  datamap 
)
overridevirtual
std::pair< bool, bool > protocols::sewing::requirements::LigandClashRequirement::test ( data_storage::SmartAssemblyOP  assembly)
overridevirtual
std::string protocols::sewing::requirements::LigandClashRequirement::type_name ( )
static

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

Referenced by test().

core::Size protocols::sewing::requirements::LigandClashRequirement::maximum_clashes_allowed_
private
std::pair< bool,bool > protocols::sewing::requirements::LigandClashRequirement::test_results_
private

Referenced by test().


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