Rosetta 3.4
Public Member Functions
protocols::enzdes::RepackLigandSiteWithoutLigandMover Class Reference

class that will identify the region around the ligand, remove it, and then do a repack. It can also calculate the following parameters: E diff after the repack, (in essence a crude delta G calc) rmsd of the repacked site after the repack and rmsd of catalytic residues More...

#include <EnzdesMovers.hh>

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List of all members.

Public Member Functions

 RepackLigandSiteWithoutLigandMover ()
 RepackLigandSiteWithoutLigandMover (core::scoring::ScoreFunctionCOP sfxn, bool calculate_silent_Es)
 ~RepackLigandSiteWithoutLigandMover ()
void apply (core::pose::Pose &pose)
virtual std::string get_name () const
 Each derived class must specify its name. The class name.
void set_cstio (toolbox::match_enzdes_util::EnzConstraintIOCOP enzcst_io)
void set_sfxn (core::scoring::ScoreFunctionCOP sfxn)
void set_calculate_silent_Es (bool calculate)
utility::vector1
< core::io::silent::SilentEnergy >
const & 
silent_Es ()
core::pack::task::PackerTaskCOP get_ptask () const

Detailed Description

class that will identify the region around the ligand, remove it, and then do a repack. It can also calculate the following parameters: E diff after the repack, (in essence a crude delta G calc) rmsd of the repacked site after the repack and rmsd of catalytic residues


Constructor & Destructor Documentation

protocols::enzdes::RepackLigandSiteWithoutLigandMover::RepackLigandSiteWithoutLigandMover ( )
protocols::enzdes::RepackLigandSiteWithoutLigandMover::RepackLigandSiteWithoutLigandMover ( core::scoring::ScoreFunctionCOP  sfxn,
bool  calculate_silent_Es 
)
protocols::enzdes::RepackLigandSiteWithoutLigandMover::~RepackLigandSiteWithoutLigandMover ( )

Member Function Documentation

void protocols::enzdes::RepackLigandSiteWithoutLigandMover::apply ( core::pose::Pose pose) [virtual]
std::string protocols::enzdes::RepackLigandSiteWithoutLigandMover::get_name ( ) const [virtual]

Each derived class must specify its name. The class name.

Implements protocols::moves::Mover.

core::pack::task::PackerTaskCOP protocols::enzdes::RepackLigandSiteWithoutLigandMover::get_ptask ( ) const
void protocols::enzdes::RepackLigandSiteWithoutLigandMover::set_calculate_silent_Es ( bool  calculate)
void protocols::enzdes::RepackLigandSiteWithoutLigandMover::set_cstio ( toolbox::match_enzdes_util::EnzConstraintIOCOP  enzcst_io)
void protocols::enzdes::RepackLigandSiteWithoutLigandMover::set_sfxn ( core::scoring::ScoreFunctionCOP  sfxn)
utility::vector1< core::io::silent::SilentEnergy > const& protocols::enzdes::RepackLigandSiteWithoutLigandMover::silent_Es ( ) [inline]

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