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Rosetta
2020.50
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RDFHbondFunction computes h-bonding energy for a pair of atoms. More...
#include <StandardRDFFunctions.hh>
Public Member Functions | |
RDFHbondFunction () | |
~RDFHbondFunction () override | |
void | parse_my_tag (utility::tag::TagCOP tag, basic::datacache::DataMap &data_map) override |
parse tags for RDFHbondFunction tag More... | |
RDFResultList | operator() (AtomPairData const &atom_data) override |
compute hbond energy for atom pair More... | |
void | preamble (core::pose::Pose &pose) override |
setup hbond database for each pose More... | |
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RDFBase (std::string const &name) | |
~RDFBase () override | |
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 | |
core::scoring::hbonds::HBondSetOP | hbond_set_ |
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... | |
RDFHbondFunction computes h-bonding energy for a pair of atoms.
protocols::ligand_docking::rdf::RDFHbondFunction::RDFHbondFunction | ( | ) |
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overridedefault |
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Referenced by provide_xml_schema(), and protocols::ligand_docking::rdf::RDFHbondCreator::type_name().
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overridevirtual |
compute hbond energy for atom pair
Implements protocols::ligand_docking::rdf::RDFBase.
References function_name_, function_sign_, core::scoring::hbond, hbond_set_, protocols::ligand_docking::rdf::AtomPairData::ligand_atom_id, protocols::ligand_docking::rdf::RDFBase::LigandMinusProteinPlus, protocols::ligand_docking::rdf::RDFBase::LigandPlusProteinMinus, protocols::ligand_docking::rdf::AtomPairData::protein_atom_id, and protocols::ligand_docking::rdf::RDFBase::SameSign.
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overridevirtual |
parse tags for RDFHbondFunction 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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overridevirtual |
setup hbond database for each pose
Reimplemented from protocols::ligand_docking::rdf::RDFBase.
References hbond_set_, and core::pose::Pose::update_residue_neighbors().
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static |
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private |
Referenced by operator()(), and parse_my_tag().
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private |
Referenced by operator()(), and parse_my_tag().
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private |
Referenced by operator()(), and preamble().