1- """This module defines class StructureDF .
1+ """This module defines class ClusterDataFrame .
22
33A local structure or cluster of atoms is represented in a DataFrame
44format.
99# -------------------------
1010
1111
12- class StructureDataFrame (pd .DataFrame ):
13- """Define a structure or cluster of atoms in a pandas DataFrame
14- format. Each row corresponds to an atom, and columns represent
12+ class ClusterDataFrame (pd .DataFrame ):
13+ """Define a cluster of atoms in a pandas DataFrame format.
14+
15+ Each row corresponds to an atom, and columns represent
1516 atomic properties: species, xyz coordinates, and (optionally)
1617 coordination shells, specifying the central atom (0) and its
1718 neighboring atoms (1, 2, ...).
1819
1920 Methods
2021 -------
21- parse_data (structure_input, site_index=0)
22+ parse_structure (structure_input, site_index=0)
2223 Parse structure data from a structure, a file, a dictionary,
23- or a DataFrame into StructureDataFrame .
24+ or a DataFrame into ClusterDataFrame .
2425
2526 Attributes
2627 ----------
2728 _constructor : property
28- Ensures that DataFrame operations return StructureDataFrame objects.
29+ Ensures that DataFrame operations return ClusterDataFrame objects.
2930 """
3031
3132 @property
3233 def _constructor (self ):
33- return StructureDataFrame
34+ return ClusterDataFrame
3435
3536 def __init__ (self , structure_input , site_index = 0 ):
36- """Initialize StructureDataFrame from a Structure object, a
37- file, or generic DataFrame arguments.
37+ """Initialize ClusterDataFrame from a Structure object, a file,
38+ or generic DataFrame arguments.
3839
3940 Parameters
4041 ----------
@@ -47,4 +48,4 @@ def __init__(self, structure_input, site_index=0):
4748 Default is 0.
4849 """
4950 # parse and load structure_input
50- self ._parse_data (structure_input , site_index )
51+ self ._parse_structure (structure_input , site_index )
0 commit comments