opencadd.structure.superposition.engines.mda.MDAnalysisAligner.calculate
- MDAnalysisAligner.calculate(structures, selections, *args, **kwargs)
Compute superposition for given structures
- Parameters
structures (list of opencadd.core.Structure)
selections (list of MDAnalysis.core.groups.AtomGroup) – The selection is done by user input and the api provides the selection in form of AtomGroups
- Returns
Results with following keys
superposed
:Structure
objects, aligned in placescores
: Dictionary of relevant metrics. Usually includesrmsd
.metadata
: Contextual information provided by the method
- Return type
dict