fairmd.idp.core module

Core databank class and system initialization function. Imported by databankLibrary by default. Can be imported without additional libraries to scan Databank system file tree!

class fairmd.idp.core.System(data=None)

Bases: MutableMapping

Main Databank single object, which is an extension of a dictionary with additional functionality.

property readme: dict

property content: Dict[str, Molecule]

Returns dictionary of molecule objects.

class fairmd.idp.core.SystemsCollection(iterable: Iterable[System] = [])

Bases: Sequence[System]

Immutable collection of system dicts. Can be accessed by ID using loc().

loc(id: int) → System

fairmd.idp.core.initialize_databank()

Intializes the NMRlipids databank.

Returns:

list of dictionaries that contain the content of README.yaml files for each system.

fairmd.idp.core.print_README(system)

Prints the content of system dictionary in human readable format.

Parameters:

system – NMRlipids databank dictionary defining a simulation.