Rosetta  2020.46
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pHVariantTaskOperation.cc File Reference

A TaskOp that enables sampling of protonation variants during repacking. The ionizable sidechains considered are ASP, GLU, LYS, TYR, and HIS. All other posiitons are restricted to repacking. The -pH_mode commandline option is still currently required to initially read the variants into the database. More...

#include <protocols/task_operations/pHVariantTaskOperation.hh>
#include <protocols/task_operations/pHVariantTaskOperationCreator.hh>
#include <core/select/residue_selector/ResidueSelector.hh>
#include <core/select/residue_selector/ResidueNameSelector.hh>
#include <core/select/residue_selector/util.hh>
#include <core/pack/task/operation/TaskOperation.hh>
#include <core/pack/task/operation/TaskOperations.hh>
#include <core/pack/task/operation/task_op_schemas.hh>
#include <core/pack/task/PackerTask.hh>
#include <core/pose/Pose.hh>
#include <basic/Tracer.hh>
#include <basic/options/option.hh>
#include <basic/options/keys/pH.OptionKeys.gen.hh>
#include <utility/tag/Tag.hh>
#include <basic/datacache/DataMap.hh>
#include <utility/tag/XMLSchemaGeneration.hh>

Namespaces

 protocols
 The instance of Loops contained by AbrelaxApplication should be replaced by a LoopsOP.
 
 protocols::task_operations
 

Functions

static basic::Tracer TR ("protocols.task_operations.pHVariantTaskOperation")
 

Detailed Description

A TaskOp that enables sampling of protonation variants during repacking. The ionizable sidechains considered are ASP, GLU, LYS, TYR, and HIS. All other posiitons are restricted to repacking. The -pH_mode commandline option is still currently required to initially read the variants into the database.

During repacking, allow interchangeability of protonated and deprotonated variants.

Author
Rebecca Alford (rfalf.nosp@m.ord1.nosp@m.2@gma.nosp@m.il.c.nosp@m.om)

Function Documentation

static basic::Tracer TR ( "protocols.task_operations.pHVariantTaskOperation"  )
static