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Add an internal implementation of UFF #1963

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Add back all the energy terms for further debugging

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Add an internal implementation of UFF #1963

Add back all the energy terms for further debugging
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GitHub Advanced Security / CodeQL succeeded Feb 17, 2025 in 4s

4 new alerts

New alerts in code changed by this pull request

  • 4 notes

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Annotations

Check notice on line 139 in avogadro/calc/uff.cpp

See this annotation in the file changed.

Code scanning / CodeQL

Unused local variable Note

Variable charge is not used.

Check notice on line 191 in avogadro/calc/uff.cpp

See this annotation in the file changed.

Code scanning / CodeQL

For loop variable changed in body Note

Loop counters should not be modified in the body of the
loop
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Check notice on line 38 in avogadro/calc/uff.h

See this annotation in the file changed.

Code scanning / CodeQL

Commented-out code Note

This comment appears to contain commented-out code.

Check notice on line 136 in avogadro/core/dihedraliterator.cpp

See this annotation in the file changed.

Code scanning / CodeQL

Declaration hides variable Note

Variable bond hides another variable of the same name (on
line 86
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