Reply To: Creating a vector1 of AtomID objects

[Anonymous]

Tracing upwards from that error, I have to guess that you are trying to do something involving a jump (as spin or randomize would), except that the jump is set up wrong. That error is triggered when you try to do something involving a Jump on a class “BondedAtom”, which as far as I can tell just means a standard atom that isn’t involved in a Jump.

I would look for an error where the Jump you are trying to spin or randomize doesn’t match the one in the FoldTree/AtomTree; perhaps it got out-of-date somehow…?