[WIP] Implementing `gemmi`-based mmcif reader (with easy extension to PDB/PDBx and mmJSON) #4712

marinegor · 2024-09-20T21:57:20Z

Fixes #2367 and also extends #4303

Changes made in this Pull Request:

uses gemmi library (link) to parse mmcif files
adds a class MMCIFReader(base.SingleFrameReaderBase) and class MMCIFParser(TopologyReaderBase) classes for that

As a bonus, this implementation would potentially allow to read any of the gemmi-supported formats (source):

mmCIF (PDBx/mmCIF),
PDB (with popular extensions),
mmJSON

Also, this (with slight modifications) also would allow reading mmcif with multiple models sharing the same topology, as well as more feature-rich parsing of PDBs (the same code without changes can be used for parsing altlocs, charges, etc, from all of these formats).

However, I'm slightly lost on what's to be done next for this PR to be merged, so I'm asking if someone could help me navigate here (tagging @richardjgowers here as author of original PDBx implementation 4303).

PR Checklist

Tests?
Docs?
CHANGELOG updated?
Issue raised/referenced?

Developers certificate of origin

I certify that this contribution is covered by the LGPLv2.1+ license as defined in our LICENSE and adheres to the Developer Certificate of Origin.

📚 Documentation preview 📚: https://mdanalysis--4712.org.readthedocs.build/en/4712/

pep8speaks · 2024-09-20T21:57:28Z

Hello @marinegor! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:

In the file package/MDAnalysis/coordinates/MMCIF.py:

Line 28:80: E501 line too long (84 > 79 characters)
Line 41:80: E501 line too long (85 > 79 characters)
Line 42:80: E501 line too long (93 > 79 characters)
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In the file package/MDAnalysis/topology/MMCIFParser.py:

Line 2:24: W291 trailing whitespace
Line 60:80: E501 line too long (111 > 79 characters)
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In the file package/MDAnalysis/topology/PDBParser.py:

Line 56:80: E501 line too long (80 > 79 characters)
Line 57:80: E501 line too long (84 > 79 characters)

In the file package/MDAnalysis/topology/__init__.py:

Line 335:26: W292 no newline at end of file

In the file testsuite/MDAnalysisTests/datafiles.py:

Line 48:80: E501 line too long (103 > 79 characters)
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Comment last updated at 2024-10-25 11:17:29 UTC

github-actions · 2024-09-20T21:59:32Z

Linter Bot Results:

Hi @marinegor! Thanks for making this PR. We linted your code and found the following:

Some issues were found with the formatting of your code.

Code Location	Outcome
main package	⚠️ Possible failure
testsuite	⚠️ Possible failure

Please have a look at the darker-main-code and darker-test-code steps here for more details: https://github.com/MDAnalysis/mdanalysis/actions/runs/11148966346/job/30986736623

Please note: The black linter is purely informational, you can safely ignore these outcomes if there are no flake8 failures!

richardjgowers

Looks good so far, will require a small test file to check reader/parser halves.

richardjgowers · 2024-09-21T15:10:13Z

package/MDAnalysis/coordinates/MMCIF.py

+        pass
+
+
+class MMCIFWriter(base.WriterBase):


I wouldn't include this at this stage, Writer is optional

richardjgowers · 2024-09-21T15:10:31Z

package/MDAnalysis/topology/MMCIFParser.py

+from .base import TopologyReaderBase
+
+
+def _into_idx(arr: list[int]) -> list[int]:


Document what this does, ideally with an example

richardjgowers · 2024-09-21T15:11:33Z

package/MDAnalysis/topology/MMCIFParser.py

+            record_types,  # res.het_flag
+            tempfactors,  # at.b_iso
+            residx,  # _into_idx(res.seqid.num)
+        ) = map(  # this is probably not pretty, but it's efficient -- one loop over the mmcif


Are all the fields here guaranteed in a valid pdbx? One benefit to working column by column is that you can do optional columns

Do you have an example of a PDBx in mind, or like a test set for them? I've never actually worked with the format, since in RCSB afaik we have only pdb or mmcif

PDBx is mmcif. The download links here will give you an example file: https://www.rcsb.org/structure/4ake we use 4ake elsewhere in the testsuite. In my experience, sometimes the PDB / mmcif versions of the same entry aren't completely identical, so I wouldn't worry about trying to align the PDB & PDBx tests.

richardjgowers · 2024-09-21T15:12:17Z

package/MDAnalysis/topology/MMCIFParser.py

+            np.array,
+            list(
+                zip(
+                    *[


I'm struggling to follow the logic here, a comment breaking down what this double nested loop iteration into a zip is doing would be nice

richardjgowers · 2024-09-21T15:12:54Z

package/pyproject.toml

@@ -78,6 +78,7 @@ extra_formats = [
    "pytng>=0.2.3",
    "gsd>3.0.0",
    "rdkit>=2020.03.1",
+    "gemmi", # for mmcif format


This will probably be optional, so other imports will have to respect that too

codecov · 2024-10-24T19:54:16Z

Codecov Report

Attention: Patch coverage is 85.54217% with 12 lines in your changes missing coverage. Please review.

Project coverage is 93.59%. Comparing base (101008b) to head (b7ada7c).
Report is 1 commits behind head on develop.

Files with missing lines	Patch %	Lines
package/MDAnalysis/coordinates/MMCIF.py	75.75%	5 Missing and 3 partials ⚠️
package/MDAnalysis/topology/MMCIFParser.py	91.11%	2 Missing and 2 partials ⚠️

Additional details and impacted files

@@             Coverage Diff             @@
##           develop    #4712      +/-   ##
===========================================
- Coverage    93.65%   93.59%   -0.06%     
===========================================
  Files          175      189      +14     
  Lines        21564    22715    +1151     
  Branches      3023     3028       +5     
===========================================
+ Hits         20195    21261    +1066     
- Misses         925     1005      +80     
- Partials       444      449       +5

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📢 Have feedback on the report? Share it here.

marinegor · 2024-10-24T20:38:42Z

Hi @richardjgowers , I think the PR is ready now, and I also fixed (I believe) your comments.

marinegor added 13 commits May 22, 2024 20:04

Start working on MMCIF parser

aa2a88f

Add first (not working) version of MMCIFReader and MMCIF topology parser

218cf43

Do some squashing

7f78e02

Remove inherited docs

6682d6e

Try improving the parsing

817f3a0

Try three independent loops over the model

3cc8c80

Merge remote-tracking branch 'upstream/develop' into feature/mmcif

f1bf325

Add gemmi dependency

d21c220

necessary params

2a1be15

finished sorting atom attrs

77645e6

add function for transformation into *idx

91e6942

oh damn seems to finally be working

9a0c086

remove TODOs

9c731df

Remove debug prints

8b40ec7

richardjgowers reviewed Sep 21, 2024

View reviewed changes

marinegor added 13 commits September 23, 2024 00:31

Merge branch 'develop' into feature/mmcif

bdcbd73

try to pack things into separate class in utils?

401a4d3

remove unnecessary functions

9c336bd

copy all loops into separate functions

def88e4

Move loops over structures into functions

cabfd37

Move coordinate fetching into function for the coordinate reader as well

4c9d930

Fix imports

184491a

Start adding documentation

3de8565

Reference MMCIFParser in PDBParser

ca6ebbb

Add documentation for trajectory and topology parsers

45077ad

Add mmcif tests

9a1a59a

Update format specifications

27c10d6

Write simple tests

950cfcf

marinegor added 5 commits October 24, 2024 14:06

Merge remote-tracking branch 'upstream/develop' into feature/mmcif

8d1a8b5

update github action with gemmi

ef29338

fix gemmi import errors

caca17e

add mmcif testfiles

f0e49cc

add mmcif to __all__

b7ada7c

marinegor marked this pull request as ready for review October 24, 2024 20:37

marinegor requested a review from richardjgowers October 24, 2024 20:38

add black instead of ruff

e80632c

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[WIP] Implementing `gemmi`-based mmcif reader (with easy extension to PDB/PDBx and mmJSON) #4712

[WIP] Implementing `gemmi`-based mmcif reader (with easy extension to PDB/PDBx and mmJSON) #4712

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marinegor commented Oct 24, 2024

		from .base import TopologyReaderBase


		def _into_idx(arr: list[int]) -> list[int]:

[WIP] Implementing gemmi-based mmcif reader (with easy extension to PDB/PDBx and mmJSON) #4712

Are you sure you want to change the base?

[WIP] Implementing gemmi-based mmcif reader (with easy extension to PDB/PDBx and mmJSON) #4712

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[WIP] Implementing `gemmi`-based mmcif reader (with easy extension to PDB/PDBx and mmJSON) #4712

[WIP] Implementing `gemmi`-based mmcif reader (with easy extension to PDB/PDBx and mmJSON) #4712

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