Angle calculation for TICA features
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Assessment
- Difficulty
- 1/5
- Estimated time
- Under an hour
- Newbie friendliness
- 68/100
- Issue type
- Bug
- Clarity
- Clearly specified
- Activity status
- Stale
- Tech stack
- python
- Domain
- machine-learning
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.
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
- Dominant language
- Python
- Stars
- 68
- Forks
- 7
- Avg merge
- 3d 4h
- Merged PRs (30d)
- 1
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