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royallgroup / TCC

The Topological Cluster Classification algorithm
https://royallgroup.github.io/TCC/
GNU General Public License v3.0
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Distinguish between isomers of 6A #47

Closed tranqui closed 6 years ago

tranqui commented 6 years ago

5A, 6A, 7A have been replaced by sp3c, sp4c and sp5c. While it is good to include these base structures as well, the 6A and 7A in previous versions contained useful point group number conversions to avoid counting them multiple times due to their symmetries. I suggest they be put back in, in addition to the base structures.

merrygoat commented 6 years ago

This came out of rings.c some time around commit 94b96c8af194c581d2d976fa1cff7beac730d114

We can discuss in more detail.

merrygoat commented 6 years ago

The problem is that the 6A specifically has symmetry such that each topological cluster is detected 3 times.

This means that the hcsp4c array has each cluster listed 3 times but with a different order of particles, they are geometrically and structurally identical although the order is important since the spindle particles of each of the 3 clusters are different.

It would be useful to have a 6A cluster reported which is the topologically unique instances of the hcsp4 clusters. This can be done by re-implementing the code removed in 94b96c8.

This behavior is not seen for the 5A and 7A clusters since these do not have the same symmetry.

merrygoat commented 6 years ago

Implemented 6A cluster in dbdb94422894ccb1cf085b3f514514e0c6ac0b42 on 6A_isomer branch

@tranqui could you check that is what you were after?

merrygoat commented 6 years ago

I am going to close this for now as I am merging this branch into devel. Reopen if there are problems.