.. currentmodule:: chemcoord
.. autoclass:: Zmat
.. rubric:: Chemical Methods
.. autosummary::
:toctree: src_Zmat
~Zmat.__init__
~Zmat.add_data
~Zmat.change_numbering
~Zmat.has_same_sumformula
~Zmat.get_cartesian
~Zmat.get_grad_cartesian
~Zmat.to_xyz
~Zmat.get_total_mass
~Zmat.get_electron_number
~Zmat.subs
~Zmat.iupacify
~Zmat.minimize_dihedrals
.. rubric:: Selection of data
.. autosummary::
:toctree: src_Zmat
~Zmat.loc
~Zmat.safe_loc
~Zmat.unsafe_loc
~Zmat.iloc
~Zmat.safe_iloc
~Zmat.unsafe_iloc
.. rubric:: Pandas DataFrame Wrapper
.. autosummary::
:toctree: src_Zmat
~Zmat.copy
~Zmat.index
~Zmat.columns
Zmat.sort_index
~Zmat.insert
~Zmat.sort_values
.. rubric:: IO
.. autosummary::
:toctree: src_Zmat
~Zmat.to_zmat
~Zmat.write
~Zmat.read_zmat
~Zmat.to_string
~Zmat.to_latex
.. rubric:: Attributes
.. autosummary::
:toctree: src_Zmat
~Zmat.columns
~Zmat.index
~Zmat.shape
~Zmat.dtypes