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Nmrpca fix egligibility #448

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Merged
comcon1 merged 7 commits into from
Feb 18, 2026
Merged

Nmrpca fix egligibility #448

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2133d51
NMRPCA works if lipid has both sn-1 and sn-2
comcon1 Jan 15, 2026
3d80fe2
Fix analyze.py to adopt changes in nmrpca code
comcon1 Jan 16, 2026
af78a0d
Rename elements to mollib
comcon1 Feb 2, 2026
4b404ce
An idiotical tail-counter function covering currently only "sn-*" tails.
comcon1 Feb 2, 2026
3abaeb2
Determine egligibility by tail set. Make docstrings and code of NMRPC…
comcon1 Feb 5, 2026
de10a41
Mention the issue in hardcoded part of NMRPCA code
comcon1 Feb 18, 2026
fe30313
Merge branch 'main' into nmrpca-fix-egligibility
comcon1 Feb 18, 2026
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4 changes: 2 additions & 2 deletions developer/align_mapping.py
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Original file line number Diff line number Diff line change
Expand Up @@ -23,7 +23,7 @@
import fairmd.lipids.api as dlapi
import fairmd.lipids.core as dlc
import fairmd.lipids.molecules as dlm
from fairmd.lipids.auxiliary import elements
from fairmd.lipids.auxiliary import mollib

lg = RDLogger.logger()
lg.setLevel(RDLogger.CRITICAL)
Expand Down Expand Up @@ -116,7 +116,7 @@ def main():

# use internal element guesser
u.guess_TopologyAttrs(force_guess=["elements"])
elements.guess_elements(s, u)
mollib.guess_elements(s, u)

# select all molecules in the system
sel_str = get_1mol_selstr(s["COMPOSITION"][cur_lip]["NAME"], mol_obj)
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