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Rosetta
2020.50
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During repacking, allow interchangeability of protonated and deprotonated variants. More...
#include <pHVariantTaskOperation.hh>
Public Member Functions | |
pHVariantTaskOperation () | |
pHVariantTaskOperation (pHVariantTaskOperation const &src) | |
~pHVariantTaskOperation () override | |
core::pack::task::operation::TaskOperationOP | clone () const override |
Create another task operation of the type matching the most-derived version of the class. More... | |
void | parse_tag (utility::tag::TagCOP tag, basic::datacache::DataMap &) override |
Configure from a RosettaScripts XML tag. More... | |
void | apply (core::pose::Pose const &pose, core::pack::task::PackerTask &task) const override |
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... | |
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~TaskOperation () override | |
virtual void | provide_citation_info (basic::citation_manager::CitationCollectionList &) const |
Provide citations to the passed CitationCollectionList Subclasses should add the info for themselves and any other classes they use. More... | |
Static Public Member Functions | |
static std::string | keyname () |
Return the name used to construct this TaskOperation from an XML file. More... | |
static void | provide_xml_schema (utility::tag::XMLSchemaDefinition &xsd) |
Describe the format of XML file used to initialize this TaskOperation. More... | |
Additional Inherited Members | |
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typedef utility::tag::TagCOP | TagCOP |
typedef basic::datacache::DataMap | DataMap |
typedef pose::Pose | Pose |
During repacking, allow interchangeability of protonated and deprotonated variants.
protocols::task_operations::pHVariantTaskOperation::pHVariantTaskOperation | ( | ) |
Referenced by clone().
protocols::task_operations::pHVariantTaskOperation::pHVariantTaskOperation | ( | pHVariantTaskOperation const & | src | ) |
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override |
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overridevirtual |
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.
Implements core::pack::task::operation::TaskOperation.
References core::pack::task::PackerTask::nonconst_residue_task(), core::pack::task::ResidueLevelTask::restrict_restypes(), core::pack::task::ResidueLevelTask::restrict_to_repacking(), select_asp_, select_glu_, select_his_, select_lys_, select_tyr_, and core::pose::Pose::size().
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overridevirtual |
Create another task operation of the type matching the most-derived version of the class.
Implements core::pack::task::operation::TaskOperation.
References pHVariantTaskOperation().
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static |
Return the name used to construct this TaskOperation from an XML file.
Referenced by protocols::task_operations::pHVariantTaskOperationCreator::keyname(), and provide_xml_schema().
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overridevirtual |
Configure from a RosettaScripts XML tag.
Reimplemented from core::pack::task::operation::TaskOperation.
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static |
Describe the format of XML file used to initialize this TaskOperation.
References keyname(), and core::pack::task::operation::task_op_schema_w_attributes().
Referenced by protocols::task_operations::pHVariantTaskOperationCreator::provide_xml_schema().
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private |
Referenced by apply().
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private |
Referenced by apply().
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private |
Referenced by apply().
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private |
Referenced by apply().
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private |
Referenced by apply().