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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:
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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 bool task_operation_provides_citation_info () const
 Does this task operation provide information about how to cite it? More...
 
virtual utility::vector1
< basic::citation_manager::CitationCollectionCOP > 
provide_citation_info () const
 Provide the citation. More...
 
virtual bool task_operation_is_unpublished () const
 Does this task_operation indicate that it is unpublished (and, by extension, that the author should be included in publications resulting from it)? More...
 
virtual utility::vector1
< basic::citation_manager::UnpublishedModuleInfoCOP > 
provide_authorship_info_for_unpublished () const
 Provide a list of authors and their e-mail addresses, as strings. 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

Constructor & Destructor Documentation

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

Member Function Documentation

void protocols::enzdes::ProteinLigandInterfaceUpweighter::apply ( Pose const &  pose,
PackerTask task 
) const
overridevirtual
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
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
void protocols::enzdes::ProteinLigandInterfaceUpweighter::register_options ( )
static
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().


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