uw-ipd / tmol

TMol
Apache License 2.0
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Aleaverfay/pose stack to canonical form #275

Closed aleaverfay closed 10 months ago

aleaverfay commented 11 months ago

Add code to convert back from PoseStack format to the "canonical form" that's input to "pose_stack_from_canonical_form."

codecov[bot] commented 11 months ago

Codecov Report

Attention: 30 lines in your changes are missing coverage. Please review.

Comparison is base (b8940ef) 95.13% compared to head (38d7bec) 94.90%. Report is 5 commits behind head on master.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #275 +/- ## ========================================== - Coverage 95.13% 94.90% -0.23% ========================================== Files 340 367 +27 Lines 21546 23701 +2155 ========================================== + Hits 20497 22494 +1997 - Misses 1049 1207 +158 ``` | [Flag](https://app.codecov.io/gh/uw-ipd/tmol/pull/275/flags?src=pr&el=flags&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd) | Coverage Δ | | |---|---|---| | [_shrug_Testing_CPU](https://app.codecov.io/gh/uw-ipd/tmol/pull/275/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd) | `89.97% <95.55%> (-0.03%)` | :arrow_down: | | [_shrug_Testing_CPU_w_o_jit](https://app.codecov.io/gh/uw-ipd/tmol/pull/275/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd) | `91.78% <97.21%> (-0.04%)` | :arrow_down: | | [_shrug_Testing_CUDA](https://app.codecov.io/gh/uw-ipd/tmol/pull/275/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd) | `92.33% <96.99%> (-0.14%)` | :arrow_down: | 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. | [Files](https://app.codecov.io/gh/uw-ipd/tmol/pull/275?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd) | Coverage Δ | | |---|---|---| | [tmol/\_\_init\_\_.py](https://app.codecov.io/gh/uw-ipd/tmol/pull/275?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC9fX2luaXRfXy5weQ==) | `100.00% <100.00%> (ø)` | | | [tmol/chemical/restypes.py](https://app.codecov.io/gh/uw-ipd/tmol/pull/275?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC9jaGVtaWNhbC9yZXN0eXBlcy5weQ==) | `94.44% <100.00%> (+0.39%)` | :arrow_up: | | [tmol/io/details/canonical\_packed\_block\_types.py](https://app.codecov.io/gh/uw-ipd/tmol/pull/275?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC9pby9kZXRhaWxzL2Nhbm9uaWNhbF9wYWNrZWRfYmxvY2tfdHlwZXMucHk=) | `100.00% <100.00%> (ø)` | | | [tmol/io/details/compiled/compiled.py](https://app.codecov.io/gh/uw-ipd/tmol/pull/275?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC9pby9kZXRhaWxzL2NvbXBpbGVkL2NvbXBpbGVkLnB5) | `100.00% <100.00%> (ø)` | | | [tmol/io/details/his\_taut\_resolution.py](https://app.codecov.io/gh/uw-ipd/tmol/pull/275?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC9pby9kZXRhaWxzL2hpc190YXV0X3Jlc29sdXRpb24ucHk=) | `100.00% <100.00%> (ø)` | | | [tmol/io/details/left\_justify\_canonical\_form.py](https://app.codecov.io/gh/uw-ipd/tmol/pull/275?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC9pby9kZXRhaWxzL2xlZnRfanVzdGlmeV9jYW5vbmljYWxfZm9ybS5weQ==) | `100.00% <100.00%> (ø)` | | | [tmol/io/pose\_stack\_deconstruction.py](https://app.codecov.io/gh/uw-ipd/tmol/pull/275?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC9pby9wb3NlX3N0YWNrX2RlY29uc3RydWN0aW9uLnB5) | `100.00% <100.00%> (ø)` | | | [tmol/pack/rotamer/build\_rotamers.py](https://app.codecov.io/gh/uw-ipd/tmol/pull/275?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC9wYWNrL3JvdGFtZXIvYnVpbGRfcm90YW1lcnMucHk=) | `100.00% <ø> (ø)` | | | [tmol/pose/packed\_block\_types.py](https://app.codecov.io/gh/uw-ipd/tmol/pull/275?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC9wb3NlL3BhY2tlZF9ibG9ja190eXBlcy5weQ==) | `99.20% <100.00%> (+0.09%)` | :arrow_up: | | [tmol/pose/pose\_stack\_builder.py](https://app.codecov.io/gh/uw-ipd/tmol/pull/275?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd#diff-dG1vbC9wb3NlL3Bvc2Vfc3RhY2tfYnVpbGRlci5weQ==) | `97.61% <100.00%> (+0.69%)` | :arrow_up: | | ... and [59 more](https://app.codecov.io/gh/uw-ipd/tmol/pull/275?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd) | | ... and [6 files with indirect coverage changes](https://app.codecov.io/gh/uw-ipd/tmol/pull/275/indirect-changes?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=uw-ipd)

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aleaverfay commented 11 months ago

I'm really not sure why code-cov is highlighting the fact that there's some amount of untested code in the canonical-form-to-pose-stack code path here in this branch that's exclusively dedicated to the reverse pose-stack-to-canonical-form code path. The new code is all being tested, fwiw.