module

Chem

Class methods

align_ensemble(structures : Indexable(Structure), width : Float64 = 1.0, & : Structure -> AtomView) : Nil

Superimposes structures onto their mean using the atoms returned by the block for each structure (paired by index), down-weighting mobile atoms. See Spatial::Transform.aligning_ensemble.

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average(frames : Indexable(AtomView)) : Array(Spatial::Vec3)

Mean coordinates of frames (atoms paired by index).

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average(frames : Indexable(Indexable(Spatial::Vec3))) : Array(Spatial::Vec3)

Mean coordinates of frames (coordinates paired by index).

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rmsf(frames : Indexable(AtomView)) : Float64

Mean over frames of unweighted RMSD to .average(frames) (Å).

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Nested types