Rosetta: protocols::task_operations::CrystalContactsOperation Class Reference

#include <CrystalContactsOperation.hh>

Inheritance diagram for protocols::task_operations::CrystalContactsOperation:

Inheritance graph

Public Member Functions
	CrystalContactsOperation (core::Real all_gap=0.5, core::Real polar_gap=2.5, core::Real max_buried_sasa_=0.01, bool invert=false, bool nbr_radius_to_nbr_radius=false, bool nbr_radius_to_atoms=true, bool atoms_to_atoms=false)

	~CrystalContactsOperation () override

core::pack::task::operation::TaskOperationOP	clone () const override
	Create another task operation of the type matching the most-derived version of the class. More...

void	apply (core::pose::Pose const &, core::pack::task::PackerTask &) const override
	Change a packer task in some way. The input pose is the one to which the input task will be later applied. More...

void	parse_tag (TagCOP tag, DataMap &) override
	Used to parse an xml-like tag to load parameters and properties. More...

Public Member Functions inherited from core::pack::task::operation::TaskOperation
	~TaskOperation () override

virtual void	provide_citation_info (basic::citation_manager::CitationCollectionList &) const
	Provide citations to the passed CitationCollectionList Subclasses should add the info for themselves and any other classes they use. More...

Static Public Member Functions
static void	provide_xml_schema (utility::tag::XMLSchemaDefinition &xsd)

static std::string	keyname ()

Private Member Functions
bool	is_crystal_contact (core::conformation::Residue const &asymm_residue, core::conformation::Residue const &symm_residue) const

Private Attributes
core::Real	all_gap_

core::Real	polar_gap_

core::Real	max_buried_sasa_

bool	invert_

bool	nbr_radius_to_nbr_radius_

bool	nbr_radius_to_atoms_

bool	atoms_to_atoms_

Additional Inherited Members
Public Types inherited from core::pack::task::operation::TaskOperation
typedef utility::tag::TagCOP	TagCOP

typedef basic::datacache::DataMap	DataMap

typedef pose::Pose	Pose

Constructor & Destructor Documentation

protocols::task_operations::CrystalContactsOperation::CrystalContactsOperation	(	core::Real	all_gap = `0.5`,
		core::Real	polar_gap = `2.5`,
		core::Real	max_buried_sasa_ = `0.01`,
		bool	invert = `false`,
		bool	nbr_radius_to_nbr_radius = `false`,
		bool	nbr_radius_to_atoms = `true`,
		bool	atoms_to_atoms = `false`
	)

protocols::task_operations::CrystalContactsOperation::~CrystalContactsOperation ( )

overridedefault

Member Function Documentation

void protocols::task_operations::CrystalContactsOperation::apply	(	core::pose::Pose const &	,
		core::pack::task::PackerTask &
	)		const

overridevirtual

Change a packer task in some way. The input pose is the one to which the input task will be later applied.

Implements core::pack::task::operation::TaskOperation.

References core::scoring::calc_per_atom_sasa_sc(), core::pose::symmetry::extract_asymmetric_unit(), invert_, is_crystal_contact(), core::conformation::Residue::is_protein(), core::conformation::symmetry::is_symmetric(), max_buried_sasa_, core::pack::task::PackerTask::nonconst_residue_task(), core::pack::task::ResidueLevelTask::prevent_repacking(), core::pose::Pose::residue(), core::pose::symmetry::symmetry_info(), and protocols::task_operations::TR().

TaskOperationOP protocols::task_operations::CrystalContactsOperation::clone ( ) const

overridevirtual

Create another task operation of the type matching the most-derived version of the class.

Implements core::pack::task::operation::TaskOperation.

bool protocols::task_operations::CrystalContactsOperation::is_crystal_contact	(	core::conformation::Residue const &	asymm_residue,
		core::conformation::Residue const &	symm_residue
	)		const

private

References all_gap_, core::conformation::Residue::atom_name(), core::conformation::Residue::atom_type(), atoms_to_atoms_, core::chemical::AtomType::is_acceptor(), core::chemical::AtomType::is_donor(), core::conformation::Residue::is_polar(), core::chemical::AtomType::is_polar_hydrogen(), core::conformation::Residue::name3(), core::conformation::Residue::natoms(), core::conformation::Residue::nbr_radius(), nbr_radius_to_atoms_, nbr_radius_to_nbr_radius_, polar_gap_, core::conformation::Residue::seqpos(), protocols::task_operations::TR(), and core::conformation::Residue::xyz().

Referenced by apply().

static std::string protocols::task_operations::CrystalContactsOperation::keyname ( )

inlinestatic

Referenced by protocols::task_operations::CrystalContactsOperationCreator::keyname(), and provide_xml_schema().

void protocols::task_operations::CrystalContactsOperation::parse_tag	(	TagCOP	tag,
		DataMap &
	)

overridevirtual

Used to parse an xml-like tag to load parameters and properties.

Reimplemented from core::pack::task::operation::TaskOperation.

References all_gap_, atoms_to_atoms_, invert_, max_buried_sasa_, nbr_radius_to_atoms_, nbr_radius_to_nbr_radius_, and polar_gap_.

void protocols::task_operations::CrystalContactsOperation::provide_xml_schema ( utility::tag::XMLSchemaDefinition & xsd )

static

References keyname(), and core::pack::task::operation::task_op_schema_w_attributes().

Referenced by protocols::task_operations::CrystalContactsOperationCreator::provide_xml_schema().

Member Data Documentation

core::Real protocols::task_operations::CrystalContactsOperation::all_gap_

private

Referenced by is_crystal_contact(), and parse_tag().

bool protocols::task_operations::CrystalContactsOperation::atoms_to_atoms_

private

Referenced by is_crystal_contact(), and parse_tag().

bool protocols::task_operations::CrystalContactsOperation::invert_

private

Referenced by apply(), and parse_tag().

core::Real protocols::task_operations::CrystalContactsOperation::max_buried_sasa_

private

Referenced by apply(), and parse_tag().

bool protocols::task_operations::CrystalContactsOperation::nbr_radius_to_atoms_

private

Referenced by is_crystal_contact(), and parse_tag().

bool protocols::task_operations::CrystalContactsOperation::nbr_radius_to_nbr_radius_

private

Referenced by is_crystal_contact(), and parse_tag().

core::Real protocols::task_operations::CrystalContactsOperation::polar_gap_

private

Referenced by is_crystal_contact(), and parse_tag().

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

src/protocols/task_operations/CrystalContactsOperation.hh
src/protocols/task_operations/CrystalContactsOperation.cc