feat(forcefield): add SixthPower mixing rule and aliases for Class-II CFF - #75
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… CFF - Add SixthPower (Waldman-Hagler) mixing rule to ForceField for CFFEpsilonSigma and LennardJones potentials. - Support common Class-II force field aliases in stringToEnum (cff_eps_sigma, class2, class-2, pcff, cff96, cff_9_6). - Add comprehensive unit test suite in cff_cross_mixing.cpp testing analytic sixth-power mixed parameters, energy, gradients, and string aliases. - Verified against companion cross-engine validation benchmark (https://github.com/Eng-LO/cff96-polyethylene-benchmark).
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Summary
This pull request completes Class-II 9-6 / PCFF force field support in RASPA3 by adding the Sixth-Power (Waldman-Hagler) mixing rule, common string aliases, and dedicated unit tests, resolving #66.
Following the addition of the core
CFF9_6andCFFEpsilonSigmafunctional forms, this PR provides:MixingRule::SixthPower):Enables automatic cross-interaction computation for Class-II force fields (e.g. PCFF, SciPCFF, COMPASS) where:
Recognizes
"SixthPower","Waldman-Hagler","sixthpower", and"waldman-hagler"inforce_field.json.VDWParameters::stringToEnum:Accepts standard user notation including
"cff_eps_sigma","class2","class-2","pcff","cff96", and"cff_9_6", eliminating invalid interaction string errors during input parsing.cff_cross_mixing.cpp):Adds tests for alias resolution, analytical sixth-power parameter mixing, energy evaluation across distances, and spatial gradient factors using the
PairDerivativesframework.To independently verify numerical correctness and thermodynamic sampling against reference codes (LAMMPS
pair_style lj/class2/coul/cut,pair_modify mix sixthpower), a full polyethylene–methane benchmark (6,020-atom host, 300 K) was performed:Full benchmark datasets, inputs, and raw output logs are archived at:
https://github.com/Eng-LO/cff96-polyethylene-benchmark
Closes #66