iwZdZddlmZmZddlmZGddZGddZd S) aWAtomGroup accessors --- :mod:`MDAnalysis.core.accessors` ==================================================================== This module provides classes for accessing and converting :class:`~MDAnalysis.core.groups.AtomGroup` objects. It is used for the :meth:`~MDAnalysis.core.groups.AtomGroup.convert_to` method to make it usable in two different ways: ``ag.convert_to("PACKAGE")`` or ``ag.convert_to.package()`` Example ------- .. code-block:: python >>> class SpeechWrapper: ... def __init__(self, person): ... self.person = person ... def __call__(self, *args): ... print(self.person.name, "says", *args) ... def whoami(self): ... print("I am %s" % self.person.name) ... >>> class Person: ... def __init__(self, name): ... self.name = name ... say = Accessor("say", SpeechWrapper) ... >>> bob = Person("Bob") >>> bob.say("hello") Bob says hello >>> bob.say.whoami() I am Bob Classes ------- .. autoclass:: Accessor :members: .. autoclass:: ConverterWrapper :members: )partialupdate_wrapper) _CONVERTERSceZdZdZdZdZdS)AccessoraUsed to pass data between two classes Parameters ---------- name : str Name of the property in the parent class accessor : class A class that needs access to its parent's instance Example ------- If you want the property to be named "convert_to" in the AtomGroup class, use: .. code-block:: python >>> class AtomGroup: >>> # ... >>> convert_to = Accessor("convert_to", ConverterWrapper) And when calling ``ag.convert_to.rdkit()``, the "rdkit" method of the ConverterWrapper will be able to have access to "ag" .. versionadded:: 2.0.0 c"||_||_dSN) _accessor_name)selfnameaccessors c/srv/www/vhosts/g4struct/public_html/venv/lib/python3.11/site-packages/MDAnalysis/core/accessors.py__init__zAccessor.__init__ds! c||jS||}t||j||Sr )r object __setattr__r )r objclswrappeds r__get__zAccessor.__get__hsA ;> !..%% 3 G444rN)__name__ __module__ __qualname____doc__rrrrrrHs<6     rrc"eZdZdZiZdZdZdS)ConverterWrapperaConvert :class:`AtomGroup` to a structure from another Python package. The converters are accessible to any AtomGroup through the ``convert_to`` property. `ag.convert_to` will return this ConverterWrapper, which can be called directly with the name of the destination package as a string (similarly to the old API), or through custom methods named after the package (in lowercase) that are automatically constructed thanks to metaclass magic. Example ------- The code below converts a Universe to a :class:`parmed.structure.Structure` .. code-block:: python >>> import MDAnalysis as mda >>> from MDAnalysis.tests.datafiles import GRO >>> u = mda.Universe(GRO) >>> parmed_structure = u.atoms.convert_to('PARMED') >>> parmed_structure You can also directly use ``u.atoms.convert_to.parmed()`` Parameters ---------- package: str The name of the package to convert to, e.g. ``"PARMED"`` *args: Positional arguments passed to the converter **kwargs: Keyword arguments passed to the converter Returns ------- output: An instance of the structure type from another package. Raises ------ ValueError: No converter was found for the required package .. versionadded:: 1.0.0 .. versionchanged:: 2.0.0 Moved the ``convert_to`` method to its own class. The old API is still available and is now case-insensitive to package names, it also accepts positional and keyword arguments. Each converter function can also be accessed as a method with the name of the package in lowercase, i.e. `convert_to.parmed()` cJ||_tjD]\}}|} |j|}n)#t$r|j}||j|<YnwxYwt ||j}t||t|||dS)zk Parameters ---------- ag : AtomGroup The AtomGroup to convert N) _agritemslowerKeyErrorconvertrrsetattr)r aglib converter_cls method_name converterr&s rrzConverterWrapper.__init__s"-"3"5"5 0 0 C))++K : ,[9  : : :)MOO3 09 --- : i22G 7I . . . D+w / / / / 0 0s A#A)(A)c  t||}nN#t$rAtd|dd|jdwxYw||i|S)NzNo z converter found. Available:  )getattrr$AttributeError ValueErrorjoinrkeys)r packageargskwargsr&s r__call__zConverterWrapper.__call__s dGMMOO44GG   7g7788D,11334477   w''''s "%A A0N)rrrrrrr7rrrr r usD44lK0002(((((rr N)r functoolsrrrrr rrrr:s0))V.-------********ZZ(Z(Z(Z(Z(Z(Z(Z(Z(Z(r