RMSF Per Residue RMS Aggregation Facade

GitHub Link to Code.

Facade exposing per-residue RMSF service with RMS aggregation.

class mdxplain.analysis.structure.services.rmsf_per_residue_rms_agg_facade.RMSFPerResidueRmsAggFacade(pipeline_data: PipelineData | None, metric: Literal['mean', 'median', 'mad'])

Expose per-residue RMSF service with RMS aggregation.

Provides access to RMSFPerResidueService configured with RMS aggregation for residue-level RMSF calculations. The aggregation type is fixed while the metric is provided during construction.

Returns

RMSFPerResidueRmsAggFacade: Facade exposing RMS aggregation service.

Examples

>>> facade = RMSFPerResidueRmsAggFacade(pipeline_data, "mean")
>>> isinstance(facade, RMSFPerResidueRmsAggFacade)
True

__init__(pipeline_data: PipelineData | None, metric: Literal['mean', 'median', 'mad']) → None

Store pipeline context and metric for residue service.

Validates the pipeline context and captures the deviation metric. The aggregation type is hard-coded to rms for this facade.

Parameters

pipeline_dataPipelineData | None: Pipeline context injected by the analysis manager. Must not be None.
metric{‘mean’, ‘median’, ‘mad’}: Robust deviation metric passed to the residue service.

Returns

None: The initializer does not return anything.

Examples

>>> facade = RMSFPerResidueRmsAggFacade(pipeline_data, "mean")
>>> facade._aggregator
'rms'

property service: RMSFPerResidueService

Return the residue service using RMS aggregation.

Provides the residue service that applies a root-mean-square aggregation to atom-level RMSF values with the configured deviation metric.

Parameters

None: The property accepts no parameters.

Returns

RMSFPerResidueService: Service configured with RMS aggregation and the supplied metric.

Examples

>>> facade = RMSFPerResidueRmsAggFacade(pipeline_data, "mad")
>>> isinstance(facade.service, RMSFPerResidueService)
True