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change name and edit docstring
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Lines changed: 12 additions & 11 deletions
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"""This module defines class StructureDF.
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"""This module defines class ClusterDataFrame.
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A local structure or cluster of atoms is represented in a DataFrame
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format.
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# -------------------------
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class StructureDataFrame(pd.DataFrame):
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"""Define a structure or cluster of atoms in a pandas DataFrame
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format. Each row corresponds to an atom, and columns represent
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class ClusterDataFrame(pd.DataFrame):
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"""Define a cluster of atoms in a pandas DataFrame format.
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Each row corresponds to an atom, and columns represent
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atomic properties: species, xyz coordinates, and (optionally)
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coordination shells, specifying the central atom (0) and its
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neighboring atoms (1, 2, ...).
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Methods
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-------
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parse_data(structure_input, site_index=0)
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parse_structure(structure_input, site_index=0)
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Parse structure data from a structure, a file, a dictionary,
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or a DataFrame into StructureDataFrame.
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or a DataFrame into ClusterDataFrame.
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Attributes
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----------
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_constructor : property
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Ensures that DataFrame operations return StructureDataFrame objects.
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Ensures that DataFrame operations return ClusterDataFrame objects.
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"""
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@property
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def _constructor(self):
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return StructureDataFrame
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return ClusterDataFrame
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def __init__(self, structure_input, site_index=0):
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"""Initialize StructureDataFrame from a Structure object, a
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file, or generic DataFrame arguments.
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"""Initialize ClusterDataFrame from a Structure object, a file,
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or generic DataFrame arguments.
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Parameters
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----------
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Default is 0.
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"""
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# parse and load structure_input
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self._parse_data(structure_input, site_index)
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self._parse_structure(structure_input, site_index)

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