Rosetta 3.4
Public Types | Public Member Functions | Static Public Member Functions
protocols::enzdes::DetectProteinLigandInterface Class Reference

Given a set of cut1/cut2/cut3/cut4 distance specifications, alter a packing task to set residues within alpha carbons within cut1 of a ligand (or within cut2 with beta carbons facing inwards) to redesign, and within cut3 (or cut4 facing inwards) to repack, and all others to fixed. If a resfile is provided, only do the detection for those residues set to AUTO in the resfile. More...

#include <EnzdesTaskOperations.hh>

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List of all members.

Public Types

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

Public Member Functions

 DetectProteinLigandInterface ()
 ~DetectProteinLigandInterface ()
virtual TaskOperationOP clone () const
 Create another task operation of the type matching the most-derived version of the class.
void init_from_options ()
 Initialize the class based on the command line options.
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.
virtual void parse_tag (TagPtr)
 Used to parse an xml-like tag to load parameters and properties.
void find_design_interface (core::pose::Pose const &pose, std::set< core::Size > const &interface_target_res, core::Real cut1, core::Real cut2, core::Real cut3, core::Real cut4, utility::vector1< bool > &repack_res, utility::vector1< bool > &design_res) const
void find_design_interface_arg_sweep (core::pose::Pose const &pose, std::set< core::Size > const &interface_target_res, core::Real cut1, core::Real cut2, core::Real cut3, core::Real cut4, core::Real arg_sweep_cutoff, utility::vector1< bool > &repack_res, utility::vector1< bool > &design_res) const
bool get_design () const
void set_design (bool const design_in)
void set_design_target_res (std::set< core::Size > const &target_res)

Static Public Member Functions

static void register_options ()
static void add_observer_cache_segments_to_set (core::pose::Pose const &pose, std::set< core::Size > &set)

Detailed Description

Given a set of cut1/cut2/cut3/cut4 distance specifications, alter a packing task to set residues within alpha carbons within cut1 of a ligand (or within cut2 with beta carbons facing inwards) to redesign, and within cut3 (or cut4 facing inwards) to repack, and all others to fixed. If a resfile is provided, only do the detection for those residues set to AUTO in the resfile.


Member Typedef Documentation


Constructor & Destructor Documentation

protocols::enzdes::DetectProteinLigandInterface::DetectProteinLigandInterface ( )

References init_from_options().

Referenced by clone().

protocols::enzdes::DetectProteinLigandInterface::~DetectProteinLigandInterface ( )

Member Function Documentation

void protocols::enzdes::DetectProteinLigandInterface::add_observer_cache_segments_to_set ( core::pose::Pose const &  pose,
std::set< core::Size > &  set 
) [static]
void protocols::enzdes::DetectProteinLigandInterface::apply ( Pose const &  pose,
PackerTask task 
) const [virtual]
core::pack::task::operation::TaskOperationOP protocols::enzdes::DetectProteinLigandInterface::clone ( ) const [virtual]

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

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

References DetectProteinLigandInterface().

void protocols::enzdes::DetectProteinLigandInterface::find_design_interface ( core::pose::Pose const &  pose,
std::set< core::Size > const &  interface_target_res,
core::Real  cut1,
core::Real  cut2,
core::Real  cut3,
core::Real  cut4,
utility::vector1< bool > &  repack_res,
utility::vector1< bool > &  design_res 
) const
void protocols::enzdes::DetectProteinLigandInterface::find_design_interface_arg_sweep ( core::pose::Pose const &  pose,
std::set< core::Size > const &  interface_target_res,
core::Real  cut1,
core::Real  cut2,
core::Real  cut3,
core::Real  cut4,
core::Real  arg_sweep_cutoff,
utility::vector1< bool > &  repack_res,
utility::vector1< bool > &  design_res 
) const
bool protocols::enzdes::DetectProteinLigandInterface::get_design ( ) const [inline]
void protocols::enzdes::DetectProteinLigandInterface::init_from_options ( )

Initialize the class based on the command line options.

Referenced by DetectProteinLigandInterface(), and protocols::enzdes::ProteinLigandInterfaceUpweighter::ProteinLigandInterfaceUpweighter().

void protocols::enzdes::DetectProteinLigandInterface::parse_tag ( TagPtr  tag) [virtual]

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

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

void protocols::enzdes::DetectProteinLigandInterface::register_options ( ) [static]
void protocols::enzdes::DetectProteinLigandInterface::set_design ( bool const  design_in) [inline]
void protocols::enzdes::DetectProteinLigandInterface::set_design_target_res ( std::set< core::Size > const &  target_res) [inline]

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