feat: More Monte Carlo#2554
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RobBuchananCompPhys
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Jul 9, 2026
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| #pragma once | ||
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| namespace MCCommon |
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Oh, a non-class in with the nodes! Should we look at grouping all these mc-related node/namespace files into a single subdir (as we do with cif stuff)?
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I think I'd be inclined not to and stick to the single h/cpp file layout - each of the MC nodes is doing a specific job, after all. This little namespace could be moved out to the math/ dir as a very general-purpose thing I suppose?
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Yes that sounds good.
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This PR brings in
MCNode(== MolShake) andIntraMCNode(== IntraShake).There is an opportunity to improve their functionality by implementing per-Species step sizes (a feature long missing from Dissolve) but unfortunately this requires a bit of thought on serialisation of the required
ResolvableKeyedVectoras a piece of restartable data. So I leave that for a follow-up.