Utilities
Useful helper functions for running the cli.
- mdacli.utils.convert_str_time(x, dt)[source]
Convert a string x into a frame number based on given dt.
If x does not contain any units its assumed to be a frame number already.
- Parameters
x (str) – the input string
dt (float) – the time step in ps
- Returns
int – frame number
- Raises
ValueError – The input does not contain any units but is not an integer.
- mdacli.utils.parse_callable_signature(callable_obj)[source]
Parse a callable signature to a convenient dictionary for CLI creation.
The parameters used in the CLI are a combination of the callable signature and the information in the callable docstring.
- Parameters
callable_obj (callable) – The callable object to inspect. Details of this object required for the creation of a CLI are added to the storage_dict.
- Returns
dict
- mdacli.utils.parse_docs(klass)[source]
Parse classes docstrings to a convenient dictionary.
This parser is based on NumpyDocString format, yet it is not so strict. Combined docstrings from class main docstring and __init__ method.
- Parameters
klass (callable) – A klass object from which a DOCSTRING can be extracted.
- Returns
tuple (str, str, dict of dict) –
One line summary description of the callable
Extended description of the callable
- dictionary where keys are parameter names and subdictinary
has keys “type” and “desc” for parameter type and description.