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This PR fixes the form of null bonded terms used during the
somd1
compatibility mode. By not adding the terms in the end state in which they should be nulled,sire
will correctly add a null term that zeros the force constant but preserves the other components, e.g.r0
,theta0
,phase
,periodicity
, from the opposite state. When adding an explicit null term, conversion to a CAS expression creates a fully nulled potential, so all components are zero, i..e. a bond would have its force constant and bond size perturbed to zero. I don't think this causes issues in practice, since it's just a different pathway through lambda space, but it is good to be consistent with what is done forsomd1
.