uw-ipd / tmol

TMol
Apache License 2.0
30 stars 3 forks source link

Fix out-of-bounds bug in omega that produces NaNs in jagged PosesStacks #263

Closed aleaverfay closed 1 year ago

aleaverfay commented 1 year ago

The score terms need checks for block types with sentinel values of -1 so that jagged PoseStacks do not produce out-of-bounds reads / writes. This PR adds a unit test for omega scoring with jagged PoseStacks

codecov[bot] commented 1 year ago

Codecov Report

Patch coverage: 100.00% and no project coverage change.

Comparison is base (43301c9) 95.18% compared to head (6ba762e) 95.18%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #263 +/- ## ======================================= Coverage 95.18% 95.18% ======================================= Files 331 331 Lines 20488 20500 +12 ======================================= + Hits 19501 19513 +12 Misses 987 987 ``` | Flag | Coverage Δ | | |---|---|---| | _shrug_Testing_CPU | `89.79% <100.00%> (+<0.01%)` | :arrow_up: | | _shrug_Testing_CPU_w_o_jit | `91.71% <100.00%> (+<0.01%)` | :arrow_up: | | _shrug_Testing_CUDA | `92.39% <100.00%> (+<0.01%)` | :arrow_up: | Flags with carried forward coverage won't be shown. [Click here](https://docs.codecov.io/docs/carryforward-flags?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#carryforward-flags-in-the-pull-request-comment) to find out more. | [Impacted Files](https://app.codecov.io/gh/uw-ipd/tmol/pull/263?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd) | Coverage Δ | | |---|---|---| | [tmol/tests/score/omega/test\_omega\_energy\_term.py](https://app.codecov.io/gh/uw-ipd/tmol/pull/263?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC90ZXN0cy9zY29yZS9vbWVnYS90ZXN0X29tZWdhX2VuZXJneV90ZXJtLnB5) | `100.00% <100.00%> (ø)` | |

:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Do you have feedback about the report comment? Let us know in this issue.