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MDA_ESP does not work without ELECTROSTATICS #2248

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fweik opened this issue Sep 10, 2018 · 2 comments

Contributor

fweik commented Sep 10, 2018

Also I think there is no test.

Contributor

pdebuyl commented Sep 12, 2018

The line https://github.com/espressomd/espresso/blob/python/src/python/espressomd/MDA_ESP/__init__.py#L161

charges.append(p.q)

requires the q particle property to be defined.

Solutions:

Always define q, even without ELECTROSTATICS
Protect the access to q in MDA_ESP by a conditional

Contributor Author

fweik commented Sep 12, 2018

Yes, q should just be static constexpr and zero if !ELECTROSTATICS.

pdebuyl mentioned this issue

Always define q #2266

Merged

4 tasks

fweik closed this as completed in #2266

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