fairmd.idp.analyze module

module:

fairmd.idp.analyze

description:

major analysis methods calculating a property from NMRLipipds system object

fairmd.idp.analyze.computeNMRPCA(system: System, logger: Logger, recompute: bool = False) → int[source]

Compute eq_times.json using NMR PCA analysis.

Parameters:

  • system (System) – one of systems of the Databank

  • recompute (bool, optional) – Delete previous apl.json and recompute it if True.

  • False. (Defaults to)

Returns:

int success code (RCODE_…)

fairmd.idp.analyze.computeAPL(system: System, logger: Logger, recompute: bool = False) → int[source]

Generate apl.json analysis file for a system.

Parameters:

  • system (dict) – one of systems of the Databank

  • recompute (bool, optional) – Delete previous apl.json and recompute it if True.

  • False. (Defaults to)

Returns:

int success code (RCODE_…)

fairmd.idp.analyze.computeTH(system: dict, logger: Logger, recompute: bool = False) → int[source]
fairmd.idp.analyze.computeOP(system: System, logger: Logger, recompute: bool = False) → int[source]

_summary_

Parameters:

  • system (dict) – _description_

  • recompute (bool, optional) – _description_. Defaults to False.

Returns:

_description_

Return type:

int

fairmd.idp.analyze.computeFF(system: System, logger: Logger, recompute: bool = False) → int[source]