Initial surfaces code #897
Conversation
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This pull request has been mentioned on Avogadro Discussion. There might be relevant details there: https://discuss.avogadro.cc/t/may-2022-development-progress/3836/1 |
* No probe radius * No refinement * No optimizations 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 |
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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In the future, it might be nice to have an option to set the solvent radius beyond water. I think I have a set of radii (e.g., acetone, acetonitrile) somewhere. |
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I think we probably also want to add some mesh smoothing later this summer. It's really easy to see artifacts from the Marching Cubes. |
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Otherwise, this looks okay. I'm not going to merge until concurrency is working because right now, calculating a surface locks the main thread and the program is unresponsive (e.g., |
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I hope to get concurrency working today in this PR. I'd also like to add implementing SES to our checklist, since the this code currently doesn't do it... |
Signed-off-by: Aritz Erkiaga <aerkiaga3@gmail.com>
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Here are the build results |
![github-advanced-security[bot]](https://avatars.githubusercontent.com/in/57789?s=60&v=4){kind=small}
| const float mdist = probeRadius; | ||
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| thread_local Array<Index> *neighbors = nullptr; | ||
| QFuture future = QtConcurrent::map(*indices, [=](Vector3i &in) { |
Check notice
Code scanning
Parameter 'in' can be declared with const
| const Vector3 min = m_cube->min(); | ||
| const float mdist = probeRadius; | ||
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| thread_local Array<Index> *neighbors = nullptr; |
Check notice
Code scanning
Local static variable: neighbors
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Here are the build results |
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Okay, much better. Still slow on |
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Here are the build results |
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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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