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XJTU-ICP / FullereneDataParser

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Addon vertex list generator of cages #11

Open saltball opened 3 years ago

saltball commented 3 years ago

In latest commit of branch dev_fullerene_algorithm( https://github.com/saltball/FullereneDataPraser/commit/77e64ba122c4c6e6654e37a455da3e4a1bde0a54), file cagesym.py gives an algorithm for searching addon postitions of fullerene cages. @Franklalalala Please test some small cages like C20-C40, and tell me whether they can get correct addon patterns with different addon numbers using func search_addon(ADJ,n).

Ask me for .xyz files if you don't have them.

I will continue work on a C++ version of search_addon.

Franklalalala commented 3 years ago

Yes sir!

---Original--- From: "Han @.> Date: Sun, Jun 6, 2021 01:08 AM To: @.>; Cc: @.**@.>; Subject: [saltball/FullereneDataPraser] Addon vertex list generator of cages (#11)

In latest commit of branch dev_fullerene_algorithm( 77e64ba), file cagesym.py gives an algorithm for searching addon postitions of fullerene cages. @Franklalalala Please test some small cages like C20-C40, and tell me whether they can get correct addon patterns with different addon numbers using func search_addon(ADJ,n).

Ask me for .xyz files if you don't have them.

I will continue work on a C++ version of search_addon.

Test of search_addon()

C++ version of search_addon()

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saltball commented 3 years ago

The bug seems to be fixed by latest commit (https://github.com/saltball/FullereneDataPraser/commit/dd0634740a713608b7fd39447efef38b1ec5959f).