RDFBinaryOrbitalFunction returns 1 for various orbital pairs and 0 otherwise.
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#include <StandardRDFFunctions.hh>
RDFBinaryOrbitalFunction returns 1 for various orbital pairs and 0 otherwise.
protocols::ligand_docking::rdf::RDFBinaryOrbitalFunction::RDFBinaryOrbitalFunction |
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protocols::ligand_docking::rdf::RDFBinaryOrbitalFunction::~RDFBinaryOrbitalFunction |
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overridedefault |
std::string protocols::ligand_docking::rdf::RDFBinaryOrbitalFunction::class_name |
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compute binary hbond status for atom pair
Implements protocols::ligand_docking::rdf::RDFBase.
References core::chemical::ResidueType::atom_type(), core::id::AtomID::atomno(), core::conformation::Residue::bonded_orbitals(), protocols::ligand_docking::rdf::AtomPairData::ligand_atom_id, core::chemical::orbitals::OrbitalType::name(), core::chemical::AtomType::name(), core::conformation::Residue::orbital_type(), pose_, protocols::ligand_docking::rdf::AtomPairData::protein_atom_id, core::id::AtomID::rsd(), and core::conformation::Residue::type().
void protocols::ligand_docking::rdf::RDFBinaryOrbitalFunction::parse_my_tag |
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utility::tag::TagCOP |
tag, |
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basic::datacache::DataMap & |
data_map |
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overridevirtual |
void protocols::ligand_docking::rdf::RDFBinaryOrbitalFunction::preamble |
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core::pose::Pose & |
pose | ) |
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overridevirtual |
void protocols::ligand_docking::rdf::RDFBinaryOrbitalFunction::provide_xml_schema |
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utility::tag::XMLSchemaDefinition & |
xsd | ) |
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static |
The documentation for this class was generated from the following files: