microsoft / microsoft/timewarp
Angle calculation for TICA features
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- Dominant language
- Python
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- 68
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Description
Hi,
I was looking through your TICA features calculation, it looks like you are computing phi instead of psi.
Shouldn't it be _, psi = md.compute_psi(trajectory) instead of _, psi = md.compute_phi(trajectory) ?
Best regards,
Florian
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First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start in utils/tica_utils.py at lines 26-28 and inspect how the TICA angle features are calculated. Compare the current phi call with the issue's proposed psi call. Done means the calculation uses the intended angle and the project's available checks pass.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- machine-learning
- Issue type
- Bug
- Difficulty
- 1/5
- Estimated time
- Under an hour
- Activity status
- Stale
- Clarity
- Clearly specified
- Newbie friendliness
- 68/100