Move n_dofs to engine; add engine.has_constraints() #979
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@@ Coverage Diff @@
## master #979 +/- ##
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+ Coverage 80.25% 80.61% +0.36%
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Files 136 138 +2
Lines 14452 14695 +243
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+ Hits 11599 11847 +248
+ Misses 2853 2848 -5
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This is ready for review and comment. I will leave it open for at least 24 hours, merging no earlier than Thu 25 Mar 08:00 GMT (09:00 local). |
sroet
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Mar 24, 2021
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One small comment about checking if the expected error is raised. Please don't hang on that, LGTM otherwise
Co-authored-by: Sander Roet <sanderroet@hotmail.com>
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This moves the calculation of the number of degrees of freedom to the engine. This is expected to be a constant for an engine -- at least, the engines we have so far don't allow number of particles to change -- so it makes sense to cache it (for OpenMM), instead of calculating it over and over with the
snapshot.n_degrees_of_freedomfeature.This also adds an
engine.has_constraints()method. This gives a cleaner way to abort if an engine with constraints tries to use one of theDirectionModifiersnapshot modifiers.