Closed lohedges closed 6 months ago
Just to clarify, I decided to use the approach from OpenMM since it means that a reduced box generated by sire
or BioSimSpace
will set the correct cutoff when used to create an OpenMM context, which is probably our most typical use case. It should also be fine for other engines too. (It is just on the conservative side.)
This PR closes #189 by adding the missing
TriclinicBox::maximumCutoff
method. This uses the approach from OpenMM, i.e. we use the theoretical maximum of half the norm of the smallest vector when the box isn't in reduced form, but limit it to the minimum diagonal element of the box vector matrix for efficiency when it is in reduced form. (See the discussion here and the linked PR here.)devel
into this branch before issuing this pull request (e.g. by runninggit pull origin devel
): [y]Suggested reviewers:
@chryswoods