Refactor non-bonded interaction types #4214
KaiSzuttor
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I think it's a good idea and would conclude the non-bonded part of the refactoring plan proposed in #3037. However, I do not immediately see the benefit of using a templated struct, since we currently only need doubles in the core, and the Cython interface makes it tricky to work with templated types. |
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The parameters and force and energy calculations of the non-bonded interactions are currently split
and could be combined in a new type. E.g. the LJ interaction could have the following layout:
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