atomium.files.xyz

Contains functions for dealing with the .xyz file format.

atomium.files.xyz.xyz_string_to_xyz_dict(filestring)[source]

Takes the filecontents of a .xyz file and produces an atomium data dictionary from them.

Parameters:filestring (str) – The contents of a .xyz file.
Return type:dict
atomium.files.xyz.xyz_dict_to_data_dict(xyz_dict)[source]

Takes a basic .xyz dict and turns it into a standard atomium data dictionary.

Parameters:xyz_dict (dict) – The .xyz dictionary.
Return type:dict
atomium.files.xyz.file_to_xyz_string(file)[source]

Takes a File and turns it into a .xyz filestring that represents it.

Parameters:file (File) – the File to convert.
Return type:str