Package rosetta :: Package core :: Package chemical :: Module _core_chemical_ :: Class Orbital
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Class Orbital

 object --+    
          |    
??.instance --+
              |
             Orbital

basic chemical atom name, element, certain properties and parameters from .params file

Instance Methods [hide private]
 
__init__(...)
__init__( (object)arg1) -> None :
 
__reduce__(...)
helper for pickle
 
__str__(...)
__str__( (Orbital)arg1) -> object :
 
icoor(...)
icoor( (Orbital)arg1) -> ICoorOrbitalData : core/chemical/Orbital.hh:97
 
ideal_xyz(...)
ideal_xyz( (Orbital)arg1) -> xyzVector_Real : core/chemical/Orbital.hh:96
 
name(...)
name( (Orbital)arg1) -> str : core/chemical/Orbital.hh:94
 
new_icoor(...)
new_icoor( (Orbital)arg1) -> ICoorOrbitalData : core/chemical/Orbital.hh:98
 
orbital_type_index(...)
orbital_type_index( (Orbital)arg1) -> int : core/chemical/Orbital.hh:95
 
print(...)
print( (Orbital)arg1, (OStream)out) -> None : core/chemical/Orbital.hh:87

Inherited from unreachable.instance: __new__

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __subclasshook__

Class Variables [hide private]
  __instance_size__ = 32
Properties [hide private]

Inherited from object: __class__

Method Details [hide private]

__init__(...)
(Constructor)

 

__init__( (object)arg1) -> None :

    C++ signature :
        void __init__(_object*)

__init__( (object)arg1, (str)name_in, (int)orbital_type_index, (xyzVector_Real)xyz) -> None :
    core/chemical/Orbital.hh:70

    C++ signature :
        void __init__(_object*,std::string,unsigned long,numeric::xyzVector<double>)

__init__( (object)arg1, (Orbital)src) -> None :
    core/chemical/Orbital.hh:78

    C++ signature :
        void __init__(_object*,core::chemical::Orbital)

Overrides: object.__init__

__reduce__(...)

 

helper for pickle

Overrides: object.__reduce__
(inherited documentation)

__str__(...)
(Informal representation operator)

 

__str__( (Orbital)arg1) -> object :

    C++ signature :
        _object* __str__(core::chemical::Orbital {lvalue})

Overrides: object.__str__

icoor(...)

 

icoor( (Orbital)arg1) -> ICoorOrbitalData :
    core/chemical/Orbital.hh:97

    C++ signature :
        core::chemical::orbitals::ICoorOrbitalData icoor(core::chemical::Orbital {lvalue})

icoor( (Orbital)arg1) -> ICoorOrbitalData :
    core/chemical/Orbital.hh:100

    C++ signature :
        core::chemical::orbitals::ICoorOrbitalData {lvalue} icoor(core::chemical::Orbital {lvalue})

icoor( (Orbital)arg1, (ICoorOrbitalData)icoor) -> None :
    core/chemical/Orbital.hh:106

    C++ signature :
        void icoor(core::chemical::Orbital {lvalue},core::chemical::orbitals::ICoorOrbitalData)

ideal_xyz(...)

 

ideal_xyz( (Orbital)arg1) -> xyzVector_Real :
    core/chemical/Orbital.hh:96

    C++ signature :
        numeric::xyzVector<double> ideal_xyz(core::chemical::Orbital {lvalue})

ideal_xyz( (Orbital)arg1, (xyzVector_Real)xyz) -> None :
    core/chemical/Orbital.hh:105

    C++ signature :
        void ideal_xyz(core::chemical::Orbital {lvalue},numeric::xyzVector<double>)

name(...)

 

name( (Orbital)arg1) -> str :
    core/chemical/Orbital.hh:94

    C++ signature :
        std::string name(core::chemical::Orbital {lvalue})

name( (Orbital)arg1, (str)name) -> None :
    core/chemical/Orbital.hh:103

    C++ signature :
        void name(core::chemical::Orbital {lvalue},std::string)

new_icoor(...)

 

new_icoor( (Orbital)arg1) -> ICoorOrbitalData :
    core/chemical/Orbital.hh:98

    C++ signature :
        core::chemical::orbitals::ICoorOrbitalData new_icoor(core::chemical::Orbital {lvalue})

new_icoor( (Orbital)arg1) -> ICoorOrbitalData :
    core/chemical/Orbital.hh:101

    C++ signature :
        core::chemical::orbitals::ICoorOrbitalData {lvalue} new_icoor(core::chemical::Orbital {lvalue})

new_icoor( (Orbital)arg1, (ICoorOrbitalData)new_icoor) -> None :
    core/chemical/Orbital.hh:107

    C++ signature :
        void new_icoor(core::chemical::Orbital {lvalue},core::chemical::orbitals::ICoorOrbitalData)

orbital_type_index(...)

 

orbital_type_index( (Orbital)arg1) -> int :
    core/chemical/Orbital.hh:95

    C++ signature :
        unsigned long orbital_type_index(core::chemical::Orbital {lvalue})

orbital_type_index( (Orbital)arg1, (int)atom_type_index) -> None :
    core/chemical/Orbital.hh:104

    C++ signature :
        void orbital_type_index(core::chemical::Orbital {lvalue},unsigned long)

print(...)

 

print( (Orbital)arg1, (OStream)out) -> None :
    core/chemical/Orbital.hh:87

    C++ signature :
        void print(core::chemical::Orbital {lvalue},std::ostream {lvalue})