This is partially addressed in #45. Currently, each partial is computed by grabbing pairs from combinations_with_replacement in compute_van_hove. This means the user has no control over how the distances are calculated between atoms I and atoms j. For example, for oxygen-hydrogen pairs, the distances are calculated for oxygen at t=0 and hydrogen at t>0. This could be different than hydrogen at t=0 and oxygen at t>0.
compute_van_hove should potentially be refactored so the user has the option to explicitly specify the pairs.
This is partially addressed in #45. Currently, each partial is computed by grabbing pairs from
combinations_with_replacementincompute_van_hove. This means the user has no control over how the distances are calculated between atoms I and atoms j. For example, for oxygen-hydrogen pairs, the distances are calculated for oxygen at t=0 and hydrogen at t>0. This could be different than hydrogen at t=0 and oxygen at t>0.compute_van_hoveshould potentially be refactored so the user has the option to explicitly specify the pairs.