Initial electrostatics framework #970
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Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
For example some methods only do CHONF, or other limited types .. so don't show them to the user. Also helpful for some materials potentials (e.g., silver-only) Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
Class handles electrostatics from atomic partial charges (e.g., Mulliken from a quantum program, or Gasteiger from Open Babel) Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
Includes element filtering / masking (e.g., this method only supports some elements) Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
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| Array<double> potentials(points.size(), 0.0); | ||
| for(unsigned int i = 0; i < points.size(); ++i) | ||
| potentials[i] = potential(mol, points[i]); | ||
| return potentials; |
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Code scanning
Reference to local variable returned.
| return search->second; // value from the map | ||
| } else { | ||
| MatrixX charges(atomCount(), 1); | ||
| return charges; |
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Code scanning
Reference to local variable returned.
| if (m_identifiers.find(identifier) != m_identifiers.end()) { | ||
| MatrixX charges(molecule.atomCount(), | ||
| 1); // we have to return something, so zeros | ||
| return charges; |
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Code scanning
Reference to local variable returned.
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| if (m_identifiers.find(identifier) != m_identifiers.end()) { | ||
| Core::Array<double> potentials(points.size(), 0.0); | ||
| return potentials; |
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Code scanning
Reference to local variable returned.
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| ChargeManager& ChargeManager::instance() | ||
| { | ||
| static ChargeManager instance; |
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Code scanning
Local static object: instance
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Here are the build results |
Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
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Here are the build results |
Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
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Here are the build results |
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Here are the build results |
Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
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Here are the build results |
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Here are the build results |
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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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