peppr.volume#
- peppr.volume(molecule: AtomArray, voxel_size: float = 0.5) float[source]#
Calculate the volume of the given molecule.
- Parameters:
- moleculestruc.AtomArray
The molecule 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:
- float
The volume of the molecule.