rosetta.core.chemical.gasteiger._core_chemical_gasteiger

Module _core_chemical_gasteiger_

Classes

GasteigerAtomTypeData
///////////////////////////////////////////////////////////////////////////////////////////////////////////////// /////////////////////////////////////////////////////////////////////////////////////////////////////////////////

GasteigerAtomTypeDataAP

GasteigerAtomTypeDataCAP

GasteigerAtomTypeSet
A set of Bcl Atom types This class contains a vector of pointers each of which points to an Atom and the vector index is looked up by an element_name string in a map.

GasteigerAtomTypeSetAP

GasteigerAtomTypeSetCAP

PossibleAtomTypesForAtom
///////////////////////////////////////////////////////////////////////////////////////////////////////////////// /////////////////////////////////////////////////////////////////////////////////////////////////////////////////

PossibleAtomTypesForAtomAP

PossibleAtomTypesForAtomCAP

SingletonBase_T_core_chemical_ChemicalManager_T
SingletonBase is meant to serve as a base class for singleton classes in Rosetta handling the initialization of the singleton in a thread-safe way.

SingletonBase_T_core_chemical_ChemicalManager_TAP

SingletonBase_T_core_chemical_ChemicalManager_TCAP

Functions

[hide private]

GetPossibleTypesForAtom(...)
GetPossibleTypesForAtom( (object)graph, (object)atomVD, (GasteigerAtomTypeSet)gasteiger_atom_type_set, (int)connections) -> PossibleAtomTypesForAtom : core/chemical/gasteiger/GasteigerAtomTyper.hh:48

assign_gasteiger_atom_types(...)
assign_gasteiger_atom_types( (ResidueType)restype, (GasteigerAtomTypeSet)gasteiger_atom_type_set, (bool)keep_existing) -> None : core/chemical/gasteiger/GasteigerAtomTyper.hh:42

safe_read(...)
safe_read( (std_istream)in, (float)val) -> None : core/chemical/gasteiger/util.hh:74

safe_write(...)
safe_write( (OStream)out, (float)val [, (bool)sep=True]) -> None : core/chemical/gasteiger/util.hh:47

Variables

[hide private]

__package__ = None

Function Details

[hide private]

GetPossibleTypesForAtom(...)


GetPossibleTypesForAtom( (object)graph, (object)atomVD, (GasteigerAtomTypeSet)gasteiger_atom_type_set, (int)connections) -> PossibleAtomTypesForAtom :
    core/chemical/gasteiger/GasteigerAtomTyper.hh:48

    C++ signature :
        core::chemical::gasteiger::PossibleAtomTypesForAtom GetPossibleTypesForAtom(boost::filtered_graph<boost::undirected_graph<core::chemical::Atom, core::chemical::Bond, boost::no_property>, core::chemical::RealFilter, core::chemical::RealFilter>,void*,boost::shared_ptr<core::chemical::gasteiger::GasteigerAtomTypeSet const>,unsigned long)

assign_gasteiger_atom_types(...)


assign_gasteiger_atom_types( (ResidueType)restype, (GasteigerAtomTypeSet)gasteiger_atom_type_set, (bool)keep_existing) -> None :
    core/chemical/gasteiger/GasteigerAtomTyper.hh:42

    C++ signature :
        void assign_gasteiger_atom_types(core::chemical::ResidueType {lvalue},boost::shared_ptr<core::chemical::gasteiger::GasteigerAtomTypeSet const>,bool)

safe_read(...)


safe_read( (std_istream)in, (float)val) -> None :
    core/chemical/gasteiger/util.hh:74

    C++ signature :
        void safe_read(std::istream {lvalue},double {lvalue})

safe_read( (std_istream)in, (int)val) -> None :
    core/chemical/gasteiger/util.hh:59

    C++ signature :
        void safe_read(std::istream {lvalue},unsigned long {lvalue})

safe_write(...)


safe_write( (OStream)out, (float)val [, (bool)sep=True]) -> None :
    core/chemical/gasteiger/util.hh:47

    C++ signature :
        void safe_write(std::ostream {lvalue},double [,bool=True])

safe_write( (OStream)out, (int)val [, (bool)sep=True]) -> None :
    core/chemical/gasteiger/util.hh:35

    C++ signature :
        void safe_write(std::ostream {lvalue},unsigned long [,bool=True])