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

                                 object --+        
                                          |        
                                ??.instance --+    
                                              |    
SingletonBase_T_core_chemical_ChemicalManager_T --+
                                                  |
                                                 ChemicalManager

a class managing different sets of atom_type_set and residue_type_set make it as a singleton class so that atom_type_set and residue_type_set are only input and initialized once. They can be later retrieved by querying this class.

Instance Methods [hide private]
 
__init__(...)
Raises an exception This class cannot be instantiated from Python
 
atom_type_set(...)
atom_type_set( (ChemicalManager)arg1, (str)tag) -> AtomTypeSet : query atom_type_set by a name tag
 
element_set(...)
element_set( (ChemicalManager)arg1, (str)tag) -> ElementSet : query atom_type_set by a name tag
 
gasteiger_atom_type_set(...)
gasteiger_atom_type_set( (ChemicalManager)arg1 [, (str)tag='default']) -> object : query gasteiger_atom_type_set by a name tag
 
has_residue_type_set(...)
has_residue_type_set( (ChemicalManager)arg1, (str)tag) -> bool : Check if residue_type_set is instantiated...
 
ideal_bond_length_set(...)
ideal_bond_length_set( (ChemicalManager)arg1, (str)tag) -> IdealBondLengthSet : query ideal_bond_lengths
 
mm_atom_type_set(...)
mm_atom_type_set( (ChemicalManager)arg1, (str)tag) -> MMAtomTypeSet : query mm_atom_type_set by a name tag
 
nonconst_residue_type_set(...)
nonconst_residue_type_set( (ChemicalManager)arg1, (str)tag) -> ResidueTypeSet : query residue_type_set by a name tag
 
nonconst_residue_type_set_op(...)
nonconst_residue_type_set_op( (ChemicalManager)arg1, (str)tag) -> ResidueTypeSet : core/chemical/ChemicalManager.hh:128
 
orbital_type_set(...)
orbital_type_set( (ChemicalManager)arg1, (str)tag) -> OrbitalTypeSet : query orbital_type_set by a name tag
 
residue_type_set(...)
residue_type_set( (ChemicalManager)arg1, (str)tag) -> ResidueTypeSet : query residue_type_set by a name tag

Inherited from SingletonBase_T_core_chemical_ChemicalManager_T: __reduce__

Inherited from unreachable.instance: __new__

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

Static Methods [hide private]

Inherited from SingletonBase_T_core_chemical_ChemicalManager_T: get_instance

Class Variables [hide private]

Inherited from SingletonBase_T_core_chemical_ChemicalManager_T: __instance_size__

Properties [hide private]

Inherited from object: __class__

Method Details [hide private]

__init__(...)
(Constructor)

 

Raises an exception This class cannot be instantiated from Python

Overrides: object.__init__

atom_type_set(...)

  

atom_type_set( (ChemicalManager)arg1, (str)tag) -> AtomTypeSet :
    query atom_type_set by a name tag
    

    C++ signature :
        boost::shared_ptr<core::chemical::AtomTypeSet const> atom_type_set(core::chemical::ChemicalManager {lvalue},std::string)

element_set(...)

  

element_set( (ChemicalManager)arg1, (str)tag) -> ElementSet :
    query atom_type_set by a name tag
    

    C++ signature :
        boost::shared_ptr<core::chemical::ElementSet const> element_set(core::chemical::ChemicalManager {lvalue},std::string)

gasteiger_atom_type_set(...)

  

gasteiger_atom_type_set( (ChemicalManager)arg1 [, (str)tag='default']) -> object :
    query gasteiger_atom_type_set by a name tag
    

    C++ signature :
        boost::shared_ptr<core::chemical::gasteiger::GasteigerAtomTypeSet const> gasteiger_atom_type_set(core::chemical::ChemicalManager {lvalue} [,std::string='default'])

has_residue_type_set(...)

  

has_residue_type_set( (ChemicalManager)arg1, (str)tag) -> bool :
    Check if residue_type_set is instantiated...
    

    C++ signature :
        bool has_residue_type_set(core::chemical::ChemicalManager {lvalue},std::string)

ideal_bond_length_set(...)

  

ideal_bond_length_set( (ChemicalManager)arg1, (str)tag) -> IdealBondLengthSet :
    query ideal_bond_lengths
    

    C++ signature :
        boost::shared_ptr<core::chemical::IdealBondLengthSet const> ideal_bond_length_set(core::chemical::ChemicalManager {lvalue},std::string)

mm_atom_type_set(...)

  

mm_atom_type_set( (ChemicalManager)arg1, (str)tag) -> MMAtomTypeSet :
    query mm_atom_type_set by a name tag
    

    C++ signature :
        boost::shared_ptr<core::chemical::MMAtomTypeSet const> mm_atom_type_set(core::chemical::ChemicalManager {lvalue},std::string)

nonconst_residue_type_set(...)

  

nonconst_residue_type_set( (ChemicalManager)arg1, (str)tag) -> ResidueTypeSet :
    query residue_type_set by a name tag
    

    C++ signature :
        core::chemical::ResidueTypeSet {lvalue} nonconst_residue_type_set(core::chemical::ChemicalManager {lvalue},std::string)

nonconst_residue_type_set_op(...)

  

nonconst_residue_type_set_op( (ChemicalManager)arg1, (str)tag) -> ResidueTypeSet :
    core/chemical/ChemicalManager.hh:128

    C++ signature :
        boost::shared_ptr<core::chemical::ResidueTypeSet> nonconst_residue_type_set_op(core::chemical::ChemicalManager {lvalue},std::string)

orbital_type_set(...)

  

orbital_type_set( (ChemicalManager)arg1, (str)tag) -> OrbitalTypeSet :
    query orbital_type_set by a name tag
    

    C++ signature :
        boost::shared_ptr<core::chemical::orbitals::OrbitalTypeSet const> orbital_type_set(core::chemical::ChemicalManager {lvalue},std::string)

residue_type_set(...)

  

residue_type_set( (ChemicalManager)arg1, (str)tag) -> ResidueTypeSet :
    query residue_type_set by a name tag
    

    C++ signature :
        boost::shared_ptr<core::chemical::ResidueTypeSet const> residue_type_set(core::chemical::ChemicalManager {lvalue},std::string)

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