openbabel / openbabel/openbabel
Wrong space group detection
Nobody has claimed this yet.
- Dominant language
- C++
- Stars
- 1.4k
- Forks
- 488
- Avg merge
- 6d 1h
- Merged PRs (30d)
- 1
Description
The issue appears when Hall and HM are the same (in this case A 2), from the space-group.txt:
5
A 2y
A 2,A 1 2 1
x,y,z
-x,y,-z
x,1/2+y,1/2+z
-x,1/2+y,1/2-z
And:
5
A 2
A 1 1 2
x,y,z
-x,-y,z
x,1/2+y,1/2+z
-x,1/2-y,1/2+z
Since, space groups are kept in:
map<string, const SpaceGroup*> sgbn;
And keys for this map (which are unique) are either Hall or HM space group title, one of the above definition is being overwritten.
We could try to move to:
map<string, map<string, const SpaceGroup*> > sgbn;
sgbn["Hall_name"]["HM_name"] = spg;
Contributor guide
No contributing guide indexed for this repository
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start with space-group.txt and trace where the sgbn map is populated and queried. Reproduce the collision between the A 2y/A 2 definitions, then verify that both Hall and HM names remain addressable without one definition overwriting the other.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- cpp
- Domain
- data
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100