ihmwg / python-ihm

Python package for handling IHM mmCIF and BinaryCIF files
MIT License
14 stars 7 forks source link

Add support for multi-state schemes from IHM dictionary #110

Closed CAHanke closed 6 months ago

CAHanke commented 1 year ago

Add support for multi-state schemes, kinetic rates and relaxation times from IHM dictionary.

codecov[bot] commented 1 year ago

Codecov Report

Merging #110 (1924f2e) into main (c65df82) will decrease coverage by 2.62%. The diff coverage is 100.00%.

Additional details and impacted files [![Impacted file tree graph](https://codecov.io/gh/ihmwg/python-ihm/pull/110/graphs/tree.svg?width=650&height=150&src=pr&token=J0QoOLwwXv&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=ihmwg)](https://codecov.io/gh/ihmwg/python-ihm/pull/110?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=ihmwg) ```diff @@ Coverage Diff @@ ## main #110 +/- ## ========================================== - Coverage 99.76% 97.15% -2.62% ========================================== Files 29 29 Lines 7246 7060 -186 Branches 1740 1206 -534 ========================================== - Hits 7229 6859 -370 - Misses 11 180 +169 - Partials 6 21 +15 ``` | [Impacted Files](https://codecov.io/gh/ihmwg/python-ihm/pull/110?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=ihmwg) | Coverage Δ | | |---|---|---| | [ihm/\_\_init\_\_.py](https://codecov.io/gh/ihmwg/python-ihm/pull/110?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=ihmwg#diff-aWhtL19faW5pdF9fLnB5) | `99.43% <100.00%> (+0.05%)` | :arrow_up: | | [ihm/dumper.py](https://codecov.io/gh/ihmwg/python-ihm/pull/110?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=ihmwg#diff-aWhtL2R1bXBlci5weQ==) | `99.82% <100.00%> (-0.18%)` | :arrow_down: | | [ihm/flr.py](https://codecov.io/gh/ihmwg/python-ihm/pull/110?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=ihmwg#diff-aWhtL2Zsci5weQ==) | `100.00% <100.00%> (ø)` | | | [ihm/multi\_state\_scheme.py](https://codecov.io/gh/ihmwg/python-ihm/pull/110?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=ihmwg#diff-aWhtL211bHRpX3N0YXRlX3NjaGVtZS5weQ==) | `100.00% <100.00%> (ø)` | | | [ihm/reader.py](https://codecov.io/gh/ihmwg/python-ihm/pull/110?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=ihmwg#diff-aWhtL3JlYWRlci5weQ==) | `99.50% <100.00%> (-0.33%)` | :arrow_down: | ... and [4 files with indirect coverage changes](https://codecov.io/gh/ihmwg/python-ihm/pull/110/indirect-changes?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=ihmwg) ------ [Continue to review full report in Codecov by Sentry](https://codecov.io/gh/ihmwg/python-ihm/pull/110?src=pr&el=continue&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=ihmwg). > **Legend** - [Click here to learn more](https://docs.codecov.io/docs/codecov-delta?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=ihmwg) > `Δ = absolute (impact)`, `ø = not affected`, `? = missing data` > Powered by [Codecov](https://codecov.io/gh/ihmwg/python-ihm/pull/110?src=pr&el=footer&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=ihmwg). Last update [c65df82...1924f2e](https://codecov.io/gh/ihmwg/python-ihm/pull/110?src=pr&el=lastupdated&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=ihmwg). Read the [comment docs](https://docs.codecov.io/docs/pull-request-comments?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=ihmwg).
CAHanke commented 1 year ago

I agree with the points you mentioned, and addressed almost all of them, except for the one that I commented separately.

brindakv commented 7 months ago

@benmwebb @CAHanke IHM-dictionary has been updated with multi-state schemes.