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protocols::toolbox::rotamer_set_operations::AddGood2BPairEnergyRotamers Class Reference

implementation of rosetta 2.x style rotamer explosion builds a whole bunch of extra rotamers, but only adds them to the set if they score better than a cutoff with a given set of target residues More...

#include <AddGood2BPairEnergyRotamers.hh>

Inheritance diagram for protocols::toolbox::rotamer_set_operations::AddGood2BPairEnergyRotamers:
Inheritance graph
[legend]

Public Types

typedef
core::pack::rotamer_set::RotamerSetOperation 
parent
 
typedef core::Real Real
 
typedef core::Size Size
 

Public Member Functions

 AddGood2BPairEnergyRotamers (core::Size seqpos, core::Size ex_level, utility::vector1< core::Size > const &target_seqpos, Real score_cutoff, bool drop_rots_above_cutoff)
 
 AddGood2BPairEnergyRotamers (AddGood2BPairEnergyRotamers const &src)
 
 ~AddGood2BPairEnergyRotamers () override
 
core::pack::rotamer_set::RotamerSetOperationOP clone () const override
 
void alter_rotamer_set (core::pose::Pose const &pose, core::scoring::ScoreFunction const &sfxn, core::pack::task::PackerTask const &ptask, utility::graph::GraphCOP packer_neighbor_graph, core::pack::rotamer_set::RotamerSet &rotamer_set) override
 
Real get_res_res_score (core::conformation::Residue const &rsd1, core::conformation::Residue const &rsd2, core::pose::Pose const &pose, core::scoring::ScoreFunction const &sfxn) const
 helper function More...
 
void set_debug (bool setting)
 
bool rotamer_set_contains_rotamer (core::pack::rotamer_set::RotamerSet const &rotamer_set, core::conformation::Residue const &candidte_rot) const
 helper function to check if the passed in candi More...
 
- Public Member Functions inherited from core::pack::rotamer_set::RotamerSetOperation
 RotamerSetOperation ()
 
 ~RotamerSetOperation () override
 
virtual Real increase_packer_residue_radius (pose::Pose const &pose, task::PackerTaskCOP the_task, core::Size residue_in) const
 

Private Attributes

core::Size seqpos_
 
core::Size ex_level_
 
utility::vector1< core::Sizetarget_seqpos_
 
core::Real score_cutoff_
 
bool drop_rots_above_cutoff_
 
bool debug_
 
bool disabled_
 

Detailed Description

implementation of rosetta 2.x style rotamer explosion builds a whole bunch of extra rotamers, but only adds them to the set if they score better than a cutoff with a given set of target residues

Member Typedef Documentation

Constructor & Destructor Documentation

protocols::toolbox::rotamer_set_operations::AddGood2BPairEnergyRotamers::AddGood2BPairEnergyRotamers ( core::Size  seqpos,
core::Size  ex_level,
utility::vector1< core::Size > const &  target_seqpos,
Real  score_cutoff,
bool  drop_rots_above_cutoff 
)
protocols::toolbox::rotamer_set_operations::AddGood2BPairEnergyRotamers::AddGood2BPairEnergyRotamers ( AddGood2BPairEnergyRotamers const &  src)
protocols::toolbox::rotamer_set_operations::AddGood2BPairEnergyRotamers::~AddGood2BPairEnergyRotamers ( )
overridedefault

Member Function Documentation

void protocols::toolbox::rotamer_set_operations::AddGood2BPairEnergyRotamers::alter_rotamer_set ( core::pose::Pose const &  pose,
core::scoring::ScoreFunction const &  sfxn,
core::pack::task::PackerTask const &  ptask,
utility::graph::GraphCOP  packer_neighbor_graph,
core::pack::rotamer_set::RotamerSet rotamer_set 
)
overridevirtual
core::pack::rotamer_set::RotamerSetOperationOP protocols::toolbox::rotamer_set_operations::AddGood2BPairEnergyRotamers::clone ( ) const
overridevirtual
AddGood2BPairEnergyRotamers::Real protocols::toolbox::rotamer_set_operations::AddGood2BPairEnergyRotamers::get_res_res_score ( core::conformation::Residue const &  rsd1,
core::conformation::Residue const &  rsd2,
core::pose::Pose const &  pose,
core::scoring::ScoreFunction const &  sfxn 
) const
bool protocols::toolbox::rotamer_set_operations::AddGood2BPairEnergyRotamers::rotamer_set_contains_rotamer ( core::pack::rotamer_set::RotamerSet const &  rotamer_set,
core::conformation::Residue const &  candidte_rot 
) const
void protocols::toolbox::rotamer_set_operations::AddGood2BPairEnergyRotamers::set_debug ( bool  setting)
inline

References debug_.

Member Data Documentation

bool protocols::toolbox::rotamer_set_operations::AddGood2BPairEnergyRotamers::debug_
private

Referenced by alter_rotamer_set(), and set_debug().

bool protocols::toolbox::rotamer_set_operations::AddGood2BPairEnergyRotamers::disabled_
private

Referenced by alter_rotamer_set().

bool protocols::toolbox::rotamer_set_operations::AddGood2BPairEnergyRotamers::drop_rots_above_cutoff_
private
core::Size protocols::toolbox::rotamer_set_operations::AddGood2BPairEnergyRotamers::ex_level_
private

Referenced by alter_rotamer_set().

core::Real protocols::toolbox::rotamer_set_operations::AddGood2BPairEnergyRotamers::score_cutoff_
private

Referenced by alter_rotamer_set().

core::Size protocols::toolbox::rotamer_set_operations::AddGood2BPairEnergyRotamers::seqpos_
private

Referenced by alter_rotamer_set().

utility::vector1< core::Size > protocols::toolbox::rotamer_set_operations::AddGood2BPairEnergyRotamers::target_seqpos_
private

Referenced by alter_rotamer_set().


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