MO diagram: phase sketches for ligands of several atoms and for 3-D ligand sets (Oh, Td)
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Assessment
- Difficulty
- 5/5
- Estimated time
- Over a week
- Newbie friendliness
- 35/100
- Issue type
- Feature
- Clarity
- Clearly specified
- Activity status
- Active
- Tech stack
- c
- Domain
- computer-graphics
Research direction
Start with the overlap scenes in tests/modiagram/capture.py and inspect how phase sketches are drawn for single element fragments. Implementations need to place signs at ligand donor atoms and show 3-D Oh and Td arrangements in oblique views while keeping planar sets flat. Done means the specified sigma and pi combinations for Cr(CO)6 and CoCl4(2-) match the cited textbook drawings, and rows accommodate larger sketches.
Written by the indexing model from the issue text.
Description
Phase sketches (the small drawings of a ligand set's signs beside the fragment column) are drawn only for a fragment of one element, flattened onto the atoms' own plane. So the (CO)6 combinations of Cr(CO)6 get none, nor do CN-, NH3, H2O or PR3 ligands. The flattening also cannot show an octahedral or tetrahedral set: the axial ligands land on the equatorial ones.
Design
- One point per ligand: a ligand made of several atoms is drawn at its donor atom (C of CO and CN-, N of NH3, P of PR3, O of H2O). Sign and size come from that atom's coefficient in the set's orbital: s and p along the M–L axis for sigma sets, the p vector perpendicular to it for pi sets.
- 3-D sets drawn in the textbook oblique view: axial ligands up and down, the equatorial four on a slanted square for Oh; the matching cube or tetrahedron view for Td. Planar sets (BF3, PtCl4) stay flat as now.
- Room: a row carrying one of the larger sketches gets the height it needs; the overlap scenes in
tests/modiagram/capture.pycheck it.
Checks: for Cr(CO)6 and CoCl4(2-) the sketches must reproduce the textbook sigma combinations (a1g, eg, t1u in Oh; a1, t2 in Td) and the t2g/t1u pi sets, compared against the drawings in Albright–Burdett–Whangbo, Cotton, and Vincent.
- Dominant language
- C
- Stars
- 10
- Forks
- 8
- Avg merge
- 21m
- Merged PRs (30d)
- 1
Getting set up
This project ships no dev container, Dockerfile or contributing guide, so setting up is up to you: start from its README, and see our first-contribution guide for the general steps.
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.
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