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Rosetta
2020.50
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RDFBinaryHbondFunction returns 1.0 if a pair of atoms are donor and acceptor, 0.0 otherwise. More...
#include <StandardRDFFunctions.hh>
Public Member Functions | |
RDFBinaryHbondFunction () | |
~RDFBinaryHbondFunction () override | |
void | parse_my_tag (utility::tag::TagCOP tag, basic::datacache::DataMap &data_map) override |
parse tags for RDFBinaryHbondFunction tag More... | |
RDFResultList | operator() (AtomPairData const &atom_data) override |
compute binary hbond status for atom pair More... | |
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RDFBase (std::string const &name) | |
~RDFBase () override | |
virtual void | preamble (core::pose::Pose &) |
If you have code that needs to be run once per pose (for data caching, etc), put it here. More... | |
void | add_function_name (std::string const &name) |
add a function name to the list More... | |
utility::vector1< std::string > | get_function_names () |
get a list of all the function names which will be present in RDFResultList after operator() is called More... | |
Static Public Member Functions | |
static std::string | class_name () |
static void | provide_xml_schema (utility::tag::XMLSchemaDefinition &xsd) |
Private Attributes | |
FunctionSign | function_sign_ |
std::string | function_name_ |
Additional Inherited Members | |
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enum | FunctionSign { LigandPlusProteinMinus, LigandMinusProteinPlus, SameSign } |
an enum of the possible states that a signed RDF can have More... | |
RDFBinaryHbondFunction returns 1.0 if a pair of atoms are donor and acceptor, 0.0 otherwise.
protocols::ligand_docking::rdf::RDFBinaryHbondFunction::RDFBinaryHbondFunction | ( | ) |
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overridedefault |
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overridevirtual |
compute binary hbond status for atom pair
Implements protocols::ligand_docking::rdf::RDFBase.
References function_name_, function_sign_, core::chemical::AtomType::is_acceptor(), core::chemical::AtomType::is_donor(), protocols::ligand_docking::rdf::AtomPairData::ligand_atom_type, protocols::ligand_docking::rdf::RDFBase::LigandMinusProteinPlus, protocols::ligand_docking::rdf::RDFBase::LigandPlusProteinMinus, protocols::ligand_docking::rdf::AtomPairData::protein_atom_type, and protocols::ligand_docking::rdf::RDFBase::SameSign.
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overridevirtual |
parse tags for RDFBinaryHbondFunction tag
Implements protocols::ligand_docking::rdf::RDFBase.
References protocols::ligand_docking::rdf::RDFBase::add_function_name(), function_name_, function_sign_, protocols::ligand_docking::rdf::RDFBase::LigandMinusProteinPlus, protocols::ligand_docking::rdf::RDFBase::LigandPlusProteinMinus, and protocols::ligand_docking::rdf::RDFBase::SameSign.
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Referenced by operator()(), and parse_my_tag().
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Referenced by operator()(), and parse_my_tag().