search

bobleesj / cifkit

High-throughput .cif analysis made easy. Visit: https://bobleesj.github.io/cifkit/
https://bobleesj.github.io/cifkit/
MIT License
11 stars 0 forks source link

Draw polyhedron bug with atomic mixing #7

Closed bobleesj closed 1 month ago

bobleesj commented 1 month ago

plot_polyhedron fails to draw a polyhedron with files with atomic mixing.

261241.cif
mixing type: full_occupancy_atomic_mixing

250685.cif
mixing type: full_occupancy_atomic_mixing

Cause of problem

There are duplicate points during symmetry operations when there are two sites that contain the identical fractional coordinates.

How to fix

Use only unique points and combine the site labels as Er1, Er2.

bobleesj commented 1 month ago

Fixed in https://github.com/bobleesj/cifkit/pull/9