iodata.formats.extxyz module¶
Extended XYZ file format.
The extended XYZ file format is defined in the ASE documentation.
Usually, the different frames in a trajectory describe different geometries of the same
molecule, with atoms in the same order. The load_many function below can also
handle an XYZ with different molecules, e.g. a molecular database.
- load_many(lit)[source]¶
Load multiple frames from a EXTXYZ file.
- Parameters:
lit (
LineIterator) – The line iterator to read the data from.- Yields:
result (dict) – A dictionary with IOData attributes. The following attribtues are guaranteed to be loaded:
title. The following may be loaded if present in the file:atcoords,atgradient,atmasses,atnums,cellvecs,charge,energy,extra.- Return type:
Notes
- load_one(lit)[source]¶
Load a single frame from a EXTXYZ file.
- Parameters:
lit (
LineIterator) – The line iterator to read the data from.- Returns:
result – A dictionary with IOData attributes. The following attributes are guaranteed to be loaded:
title. The following may be loaded if present in the file:atcoords,atgradient,atmasses,atnums,cellvecs,charge,energy,extra.- Return type:
Notes