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New forcefield framework #1370

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merged 24 commits into from
Oct 23, 2023

Ensure m_molecule is always initialized

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Merged

New forcefield framework #1370

Ensure m_molecule is always initialized
5298261
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GitHub Advanced Security / CodeQL succeeded Oct 23, 2023 in 6s

21 new alerts

New alerts in code changed by this pull request

  • 3 warnings
  • 18 notes

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Annotations

Check notice on line 19 in thirdparty/cppoptlib/meta.h

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Code scanning / CodeQL

Irregular enum initialization Note library

In an enumerator list, the = construct should not be used to explicitly initialize members other than the first, unless all items are explicitly initialized.

Check notice on line 112 in avogadro/calc/lennardjones.cpp

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Code scanning / CodeQL

Commented-out code Note

This comment appears to contain commented-out code.

Check notice on line 50 in thirdparty/cppoptlib/solver/conjugatedgradientdescentsolver.h

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Code scanning / CodeQL

Commented-out code Note library

This comment appears to contain commented-out code.

Check notice on line 35 in thirdparty/cppoptlib/solver/gradientdescentsolver.h

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Code scanning / CodeQL

Commented-out code Note library

This comment appears to contain commented-out code.

Check warning on line 169 in thirdparty/cppoptlib/linesearch/morethuente.h

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Code scanning / CodeQL

Poorly documented large function Warning library

Poorly documented function: fewer than 2% comments for a function of 140 lines.

Check notice on line 91 in avogadro/qtplugins/forcefield/scriptenergy.cpp

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Code scanning / CodeQL

Commented-out code Note

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Check notice on line 80 in avogadro/qtplugins/forcefield/scriptenergy.cpp

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Code scanning / CodeQL

Commented-out code Note

This comment appears to contain commented-out code.

Check notice on line 72 in avogadro/qtplugins/forcefield/scriptenergy.cpp

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Code scanning / CodeQL

Commented-out code Note

This comment appears to contain commented-out code.

Check notice on line 68 in avogadro/qtplugins/forcefield/scriptenergy.cpp

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Code scanning / CodeQL

Commented-out code Note

This comment appears to contain commented-out code.

Check notice on line 64 in avogadro/qtplugins/forcefield/scriptenergy.cpp

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Code scanning / CodeQL

Commented-out code Note

This comment appears to contain commented-out code.

Check notice on line 231 in avogadro/qtplugins/forcefield/obmmenergy.cpp

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Code scanning / CodeQL

Commented-out code Note

This comment appears to contain commented-out code.

Check notice on line 222 in avogadro/qtplugins/forcefield/obmmenergy.cpp

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Code scanning / CodeQL

Commented-out code Note

This comment appears to contain commented-out code.

Check notice on line 206 in avogadro/qtplugins/forcefield/obmmenergy.cpp

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Code scanning / CodeQL

Commented-out code Note

This comment appears to contain commented-out code.

Check notice on line 195 in avogadro/qtplugins/forcefield/obmmenergy.cpp

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Code scanning / CodeQL

Commented-out code Note

This comment appears to contain commented-out code.

Check notice on line 267 in avogadro/qtplugins/forcefield/forcefield.cpp

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Code scanning / CodeQL

Declaration hides variable Note

Variable isFinite hides another variable of the same name (on
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Check notice on line 212 in avogadro/qtplugins/forcefield/obmmenergy.cpp

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Code scanning / CodeQL

Commented-out code Note

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Check notice on line 50 in thirdparty/cppoptlib/solver/bfgssolver.h

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Code scanning / CodeQL

Commented-out code Note library

This comment appears to contain commented-out code.

Check notice on line 71 in avogadro/qtplugins/forcefield/forcefield.cpp

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Code scanning / CodeQL

Commented-out code Note

This comment appears to contain commented-out code.

Check notice on line 51 in avogadro/qtplugins/forcefield/forcefield.cpp

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Code scanning / CodeQL

Unused static variable Note

Static variable constraintAction is never read.

Check warning on line 77 in avogadro/qtplugins/forcefield/forcefielddialog.cpp

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Code scanning / CodeQL

Lossy function result cast Warning

Return value of type double is implicitly converted to int.

Check warning on line 80 in avogadro/qtplugins/forcefield/forcefielddialog.cpp

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Code scanning / CodeQL

Lossy function result cast Warning

Return value of type double is implicitly converted to int.