Subgraph rewrite #878
Subgraph rewrite #878
Conversation
Stable enough to not crash, but cartoons don't work yet Signed-off-by: Aritz Erkiaga <aerkiaga3@gmail.com>
Signed-off-by: Aritz Erkiaga <aerkiaga3@gmail.com>
Signed-off-by: Aritz Erkiaga <aerkiaga3@gmail.com>
Signed-off-by: Aritz Erkiaga <aerkiaga3@gmail.com>
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Here are the build results |
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Still WIP, as lone vertices still need to be computed when querying all subgraphs. |
Signed-off-by: Aritz Erkiaga <aerkiaga3@gmail.com>
Signed-off-by: Aritz Erkiaga <aerkiaga3@gmail.com>
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Here are the build results |
Signed-off-by: Aritz Erkiaga <aerkiaga3@gmail.com>
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Here are the build results |
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There's something else .. here's a test file: If you double-click with the select tool, you can select the water ligands. I deleted a few. Then I broke the graph by deleting a carbon atom in the middle and tried to double-click one of the fragments. It hung. I don't have time to investigate further tonight, but wanted to report the bug - and then the need to add a unit test like the previous ConnectedGraph one. |
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I can try to fix it now. And regarding the testcase, I wanted to try to port the original testcase. |
Signed-off-by: Aritz Erkiaga <aerkiaga3@gmail.com>
Signed-off-by: Aritz Erkiaga <aerkiaga3@gmail.com>
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A little minimal, maybe. Should I add more testcase code? |
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Here are the build results |
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In my testing so far, this seems robust. |
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I think for now, the test case is okay. I'll think through some more torture cases (e.g., patches of graphene) |
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The algorithm is simple: when a new atom is added, it's not assigned a subgraph quite yet. When two atoms are bonded, their subgraphs, if present, are merged. When a bond is broken, the subgraph it's in is marked dirty.
Now, when any information about subgraphs is queried, it will be returned if it refers to a clean subgraph. If it refers to a dirty subgraph, all its formed vertices are traversed and new subgraphs split from it. If it refers to a lone vertex, it will be assigned a subgraph.
This way, expensive operations are only performed once, or not at all, and any overhead is avoided.