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#42 closed defect (fixed)
mmCIF reader makes 1 molecule for NMR ensemble
| Reported by: | Tom Goddard | Owned by: | Greg Couch |
|---|---|---|---|
| Priority: | major | Milestone: | |
| Component: | Input/Output | Version: | |
| Keywords: | Cc: | ||
| Blocked By: | Blocking: | ||
| Notify when closed: | Platform: | all | |
| Project: | chimera |
Description
pdbio parse_mmCIF_file() on an NMR ensemble 1gbp returns a StructBlob with just a single molecule with 24 copies of every atom for the 24 models in the ensemble.
A look at the mmcif C++ code shows it ignores atom_site column pdbx_PDB_model_num which distinguishes different models in an NMR ensemble.
Change History (3)
comment:2 by , 10 years ago
| Resolution: | → fixed |
|---|---|
| Status: | new → closed |
1gbp is not a NMR ensemble. Confirmed that 1mtx opens into multiple models.
comment:3 by , 7 years ago
| Component: | mmCIF Reader/Writer → Input/Output |
|---|
reducing # of categories, so lumping into I/O category
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Fixed to make more than one model. Need to fix creating bonds for the additional models, works if the atoms are same in all models, which is not true for some PDB files.