Apologies for the delay - I was on "vacation" (or the best 2020 approximation of one) last week.
On 11/24/20 11:37 AM, Jan Kosinski wrote: > But if one uses the nice DegreesOfFreedom class to create rigid > bodies via DegreesOfFreedom.create_rigid_body function, it won’t be > possible to use this fix - the DegreesOfFreedom.create_rigid_body > function uses IMP.atom.create_rigid_body and does not allow to > optionally use IMP.atom.create_compatible_rigid_body.
I just looked at the code, and it looks like the PMI folks were already aware of this issue, so it *should* work fine: https://github.com/salilab/pmi/blob/develop/pyext/src/dof/__init__.py#L152-L...
If it doesn't, likely this is a different problem and you should open an issue at https://github.com/salilab/pmi/issues
> And, actually why the reference frames of the same structure read > twice cannot be guaranteed to be the same?
Something will be ever so slightly different somewhere due to the semi-magical nature of modern CPUs reordering the floating-point operations, speculative prediction, or caching of intermediate results, I expect.
Ben