crystals.CIFParser
- class crystals.CIFParser(filename: PathLike, **kwargs)
Collection of methods that parses CIF files based on cif2cell. The preferred method of using this object is as a context manager.
- Parameters:
filename (str or path-like) – Location of the CIF file.
Methods
__delattr__
(name, /)Implement delattr(self, name).
__dir__
()Default dir() implementation.
__enter__
()Return self upon entering the runtime context.
__eq__
(value, /)Return self==value.
__exit__
(*args, **kwargs)Raise any exception triggered within the runtime context.
__format__
(format_spec, /)Default object formatter.
__ge__
(value, /)Return self>=value.
__getattribute__
(name, /)Return getattr(self, name).
__gt__
(value, /)Return self>value.
__hash__
()Return hash(self).
__init__
(filename, **kwargs)__init_subclass__
This method is called when a class is subclassed.
__le__
(value, /)Return self<=value.
__lt__
(value, /)Return self<value.
__ne__
(value, /)Return self!=value.
__new__
(**kwargs)__reduce__
()Helper for pickle.
__reduce_ex__
(protocol, /)Helper for pickle.
__repr__
()Return repr(self).
__setattr__
(name, value, /)Implement setattr(self, name, value).
__sizeof__
()Size of object in memory, in bytes.
__str__
()Return str(self).
__subclasshook__
(C)Abstract classes can override this to customize issubclass().
atoms
()Asymmetric unit cell.
hall_symbol
()Returns the Hall symbol
lattice_parameters
()Returns the lattice parameters associated to a CIF structure.
lattice_vectors
()Returns the lattice vectors associated to a CIF structure.
sym_ops_from_equiv
(equiv_site)Parse a symmetry operator from an equivalent-site representation
symmetry_operators
()Returns the symmetry operators that map the fractional atomic positions in a CIF file to the crystal conventional unit cell.
Attributes
__abstractmethods__
__annotations__
__class_getitem__
__slots__
_abc_impl
filename
structure_block
Retrieve which CIF block has the appropriate structural information