Dihedral class #146
Dihedral class #146
Conversation
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Lookin good - Can you update And some member_types in And either alongside this PR or for someone else to do, we'll have to update our documentation on potential terms now that we have dihedral functionality! #31 |
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I wonder if we should try to get as much as we can working in this PR or focus on just having a well-behaved class for starters? For example, should we update the converters and writers (if any) here or in a subsequent PR? |
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I think "well-behaved class for starters" is sufficient. I think updating converters or writers is probably a PR for another day |
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Check out some changes after #128. If my code is clear enough it should be somewhat legible what needs to be added, if not I can also explain in English terms |
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Can you update this PR to reflect more-recent API changes? (see angle.py and angle_type.py) |
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Ok. I think I updated everything, but there have been 51 commits to topology since I had last worked on this, so there are probably things I missed. Pytest is failing, but it doesn't look like it's a problem with the dihedral class ( Also, I didn't mess with adding dihedral functionality to |
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Just kidding! The pytest failure was my bad. I accidentally deleted a line when merging with master. Everything should be working now |
| return hash(tuple(self.connection_members)) | ||
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| def _validate_four_partners(connection_members): |
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This is fine but a couple thoughts:
- This could probably just be a function that doesn't return anything; if it raises an exception it will get raised and if it doesn't raise an exception it just passes the argument back
- This could probably be superclassed up to
Connectionwith the number of connections and the name of the subclass as arguments
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Thanks Parashara! |
Added a basic dihedral and dihedral_type class.