Implement Solvent Excluded Surfaces #972
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Now the cube calculation step is 100 - 200x faster (QElapsedTimer) 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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This pull request has been mentioned on Avogadro Discussion. There might be relevant details there: https://discuss.avogadro.cc/t/june-2022-development-update/3879/1 |
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A few things. I'd check out the underlying Cube class and consider whether you can replace some of these loops with fill() methods. Certainly there should be a default fill() (no parameters) that would be much faster than your loop.
These are minor optimizations, but probably still useful for larger / higher-resolution surfaces.
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Here are the build results |
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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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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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Here are the build results |
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I think this is a good step. |
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Here are the build results |
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