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Create blank collections when importing only water #1134
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I think the change is good, though my minor bit is about the place, where empty collections are created.
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if "Angles" not in interchange.collections: | ||
interchange.collections.update({"Angles": AngleCollection()}) | ||
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In my personal opinion it is a bit more logical to create those empty collections earlier, when all the collections are created. Those collections are anyway created, since _fill_in_rigid_water_bonds
is anyway called, but now, _fill_in_rigid_water_bonds
has sort of two tasks, which are not logically connected.
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I think of this as a sort of special case since it's only hit when the entire system lacks bonds and the collections are created elsewhere in dedicated private methods. I agree it shouldn't make a difference
The only problematic case I can think of is a system that constrained angles but not constrained bonds, which is weird and certainly outside what I think of as a normal treatment of rigid water
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Ok, I see you point. I think the PR is good. Thanks a lot for a prompt fix.
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Description
Fixes #1132
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