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Lift atom type lookup out of inner loops
Grompp loops over molecule types, looking up force parameters for each interaction from the associated bond types for the system (e.g. from the force field). The atom types for that interaction have to be looked up from the atoms for the molecule type that contains it, but this should be done only once, before considering each bond type as a possible match. The lookups for both A- and B-state parameters are now lifted out of the loops over bond types, simplifying the logic and significantly improving performance. Once that is done, one custom function could be replaced by std::equal. Improved some variable naming Apply 1 suggestion(s) to 1 file(s)
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