protocols::enzdes::ProteinLigandInterfaceUpweighter Class Reference

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

#include <EnzdesTaskOperations.hh>

Public Types
typedef core::pack::task::operation::TaskOperationOP	TaskOperationOP
typedef core::pose::Pose	Pose
typedef core::pack::task::PackerTask	PackerTask

Public Member Functions
	ProteinLigandInterfaceUpweighter ()
	~ProteinLigandInterfaceUpweighter ()
virtual TaskOperationOP	clone () const
void	init_from_options ()
	Initialize the class based on the command line options. More...
virtual void	apply (Pose const &pose, PackerTask &task) const
	Change a packer task in some way. The input pose is the one to which the input task will be later applied. More...
virtual void	parse_tag (TagCOP, DataMap &)
bool	get_weight () const
void	set_weight (bool const weight_in)

Static Public Member Functions
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

(

)

Member Function Documentation

void protocols::enzdes::ProteinLigandInterfaceUpweighter::apply ( Pose const &  pose, PackerTask &  task  ) const

virtual

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::total_residue(), and protocols::enzdes::tr.

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

virtual

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

bool 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.

References basic::options::OptionKeys::enzdes::lig_packer_weight, and basic::options::option.

void protocols::enzdes::ProteinLigandInterfaceUpweighter::parse_tag ( TagCOP  tag, DataMap &    )

virtual

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

static

References utility::options::OptionCollection::add_relevant(), basic::options::OptionKeys::enzdes::lig_packer_weight, and basic::options::option.

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

void protocols::enzdes::ProteinLigandInterfaceUpweighter::set_weight ( bool 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:

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