peppr.volume_overlap

peppr.volume_overlap(molecules: list[AtomArray], voxel_size: float = 0.5) → tuple[ndarray[tuple[Any, ...], dtype[floating]], float, float]

Calculate the volume of the given molecules and how their volumes overlap (i.e. their intersection and union).

Parameters:

moleculeslist of struc.AtomArray, length=n

The molecules to calculate the volume of.

voxel_sizefloat, optional

The size of the voxels used for volume calculation. The computation becomes more accurate with smaller voxel sizes, but the run time scales inverse cubically with voxel size.

Returns:

volumesnp.ndarray, shape=(n,), dtype=float

The volume of each input molecule.

intersection_volumefloat

The volume intersection of all molecules.

union_volumefloat

The volume union of all molecules.