Add chiangles
#67
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Add chiangles
#67
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Relies on #66 being merged first (only for the test) |
This computes the standard `chi` angles for standard residues. The table was taken from http://www.mlb.co.jp/linux/science/garlic/doc/commands/dihedrals.html
jgreener64
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May 5, 2025
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jgreener64
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This will be very useful. Just one small comment, merge when ready.
src/spatial.jl
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| ct = chitables[i] | ||
| rname = resname(res) | ||
| t = get(ct, rname, nothing) | ||
| t === nothing && throw(ArgumentError("Chi angle $i does not exist for residue $rname")) |
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Maybe check the residue name is a standard amino acid and throw a different error if it isn't, e.g. "Chi angles are only defined for standard amino acids, residue name is $rname".
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## master #67 +/- ##
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+ Coverage 94.99% 95.32% +0.32%
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Files 14 14
Lines 1919 2030 +111
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+ Hits 1823 1935 +112
+ Misses 96 95 -1 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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This computes the standard
chiangles for standard residues. The table was taken from http://www.mlb.co.jp/linux/science/garlic/doc/commands/dihedrals.htmlThis is best reviewed excluding whitespace differences, as the documentation has a lot of trailing whitespace and my editor is configured to delete it upon file saving. If this is undesirable, I can back this part of the change out.I decided to back it out, as most is trailing whitespace in docs for the column-based (and thus whitespace-sensitive) PDB file.