protocols::enzdes::ProteinLigandInterfaceUpweighter Class Reference

Class to alter a packer task to speficially upweight the protein-ligand interaction energies. More...

#include <EnzdesTaskOperations.hh>

Inheritance diagram for protocols::enzdes::ProteinLigandInterfaceUpweighter:

Public Types
typedef core::pack::task::operation::TaskOperationOP	TaskOperationOP
typedef core::pose::Pose	Pose
typedef core::pack::task::PackerTask	PackerTask
Public Types inherited from core::pack::task::operation::TaskOperation
typedef utility::tag::TagCOP	TagCOP
typedef basic::datacache::DataMap	DataMap
typedef pose::Pose	Pose

Public Member Functions
	ProteinLigandInterfaceUpweighter ()
	~ProteinLigandInterfaceUpweighter () override
TaskOperationOP	clone () const override
	Create another task operation of the type matching the most-derived version of the class. More...
void	init_from_options ()
	Initialize the class based on the command line options. More...
void	apply (Pose const &pose, PackerTask &task) 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, DataMap &) override
	Used to parse an xml-like tag to load parameters and properties. More...
core::Real	get_weight () const
void	set_weight (core::Real const weight_in)
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 ()
static void	register_options ()

Private Attributes
core::Real	lig_packer_weight_
	Reweight protein-ligand interaction by a factor of lig_packer_weight_. More...
core::Real	catres_packer_weight_

Detailed Description

Class to alter a packer task to speficially upweight the protein-ligand interaction energies.

Member Typedef Documentation

typedef core::pack::task::PackerTask protocols::enzdes::ProteinLigandInterfaceUpweighter::PackerTask

typedef core::pose::Pose protocols::enzdes::ProteinLigandInterfaceUpweighter::Pose

typedef core::pack::task::operation::TaskOperationOP protocols::enzdes::ProteinLigandInterfaceUpweighter::TaskOperationOP

Constructor & Destructor Documentation

protocols::enzdes::ProteinLigandInterfaceUpweighter::ProteinLigandInterfaceUpweighter

(

)

References protocols::enzdes::DetectProteinLigandInterface::init_from_options().

protocols::enzdes::ProteinLigandInterfaceUpweighter::~ProteinLigandInterfaceUpweighter ( )

overridedefault

Member Function Documentation

void protocols::enzdes::ProteinLigandInterfaceUpweighter::apply ( Pose const &  pose, PackerTask &  task  ) 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::pack::task::PackerTask::design_residue(), protocols::enzdes::enzutil::is_catalytic_seqpos(), core::conformation::Residue::is_protein(), core::pose::Pose::residue(), core::pack::task::PackerTask::set_IGEdgeReweights(), core::pose::Pose::size(), and protocols::enzdes::tr().

core::pack::task::operation::TaskOperationOP protocols::enzdes::ProteinLigandInterfaceUpweighter::clone ( ) const

overridevirtual

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

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

core::Real protocols::enzdes::ProteinLigandInterfaceUpweighter::get_weight ( ) const

inline

References lig_packer_weight_.

void protocols::enzdes::ProteinLigandInterfaceUpweighter::init_from_options

(

)

Initialize the class based on the command line options.

static std::string protocols::enzdes::ProteinLigandInterfaceUpweighter::keyname ( )

inlinestatic

Referenced by protocols::enzdes::ProteinLigandInterfaceUpweighterOperationCreator::keyname().

void protocols::enzdes::ProteinLigandInterfaceUpweighter::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.

void protocols::enzdes::ProteinLigandInterfaceUpweighter::provide_xml_schema ( utility::tag::XMLSchemaDefinition &  xsd )

static

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

Referenced by protocols::enzdes::ProteinLigandInterfaceUpweighterOperationCreator::provide_xml_schema().

void protocols::enzdes::ProteinLigandInterfaceUpweighter::register_options ( )

static

Referenced by protocols::enzdes::EnzdesBaseProtocol::register_options().

void protocols::enzdes::ProteinLigandInterfaceUpweighter::set_weight ( core::Real const  weight_in )

inline

References lig_packer_weight_.

Member Data Documentation

core::Real protocols::enzdes::ProteinLigandInterfaceUpweighter::catres_packer_weight_

private

core::Real protocols::enzdes::ProteinLigandInterfaceUpweighter::lig_packer_weight_

private

Reweight protein-ligand interaction by a factor of lig_packer_weight_.

Referenced by get_weight(), and set_weight().

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

• src/protocols/enzdes/EnzdesTaskOperations.hh
• src/protocols/enzdes/EnzdesTaskOperations.cc