ComputeFstat: extra flag computeAtoms independent of transientWindowType
@GregAshton what it says on the label; tested that this allows to get full atoms file output even if no transient window is set.
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The if-else for whatToCompute was actually buggy before: it's a bit field, so to still get a 2F in the standard grid output file from a TransientGridSearch, the atoms bit needs to be added to the standard 2F bit, not just used on its own. I think this has been around basically since introducing TransientGridSearch and I just didn't notice because I only ever looked directly at the transient map, not the regular continuous-2F output. But for sanity checks it's good to have both, and without 23b998fd it was giving nasty uninitialised random numbers. Which points to an underlying missing-initialization bug.
mentioned in issue #19 (closed)
mentioned in commit 0db18d72