Add an internal implementation of UFF #1963
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Signed-off-by: Geoff Hutchison <[email protected]>
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| // remaining elements, we want the coordination number | ||
| // and possibly formal charge | ||
| int charge = m_molecule->formalCharge(i); |
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Code scanning / CodeQL
Unused local variable Note
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This code is still very experimental (e.g., no angle, torsion, OOP or vdW terms). It may turn your computer or molecule into a black hole. You have been warned. I'm going to work through bit-by-bit until it's a full implementation with unit tests. |
Signed-off-by: Geoff Hutchison <[email protected]>
Signed-off-by: Geoff Hutchison <[email protected]>
| Core::Molecule::ElementMask elements() const override { return (m_elements); } | ||
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| Real value(const Eigen::VectorXd& x) override; | ||
| // void gradient(const Eigen::VectorXd& x, Eigen::VectorXd& grad) override; |
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Commented-out code Note
Signed-off-by: Geoff Hutchison <[email protected]>
Signed-off-by: Geoff Hutchison <[email protected]>
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This pull request has been mentioned on Avogadro Discussion. There might be relevant details there: https://discuss.avogadro.cc/t/february-2025-live-updates/6757/1 |
Signed-off-by: Geoff Hutchison <[email protected]>
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