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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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Codacy Production / Codacy Static Code Analysis succeeded Oct 23, 2023 in 0s

Your pull request is up to standards!

Codacy found no issues in your code

Annotations

Check notice on line 121 in avogadro/calc/energycalculator.h

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@codacy-production codacy-production / Codacy Static Code Analysis

avogadro/calc/energycalculator.h#L121

class member 'EnergyCalculator::m_error' is never used.

Check notice on line 33 in avogadro/calc/energymanager.cpp

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@codacy-production codacy-production / Codacy Static Code Analysis

avogadro/calc/energymanager.cpp#L33

Return value 'instance().removeModel(identifier)' is always true

Check notice on line 133 in avogadro/calc/energymanager.h

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@codacy-production codacy-production / Codacy Static Code Analysis

avogadro/calc/energymanager.h#L133

class member 'EnergyManager::m_models' is never used.

Check notice on line 134 in avogadro/calc/energymanager.h

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@codacy-production codacy-production / Codacy Static Code Analysis

avogadro/calc/energymanager.h#L134

class member 'EnergyManager::m_identifiers' is never used.

Check notice on line 135 in avogadro/calc/energymanager.h

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@codacy-production codacy-production / Codacy Static Code Analysis

avogadro/calc/energymanager.h#L135

class member 'EnergyManager::m_identifierToName' is never used.

Check notice on line 137 in avogadro/calc/energymanager.h

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@codacy-production codacy-production / Codacy Static Code Analysis

avogadro/calc/energymanager.h#L137

class member 'EnergyManager::m_error' is never used.

Check notice on line 51 in avogadro/calc/lennardjones.h

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@codacy-production codacy-production / Codacy Static Code Analysis

avogadro/calc/lennardjones.h#L51

class member 'LennardJones::m_molecule' is never used.

Check notice on line 52 in avogadro/calc/lennardjones.h

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@codacy-production codacy-production / Codacy Static Code Analysis

avogadro/calc/lennardjones.h#L52

class member 'LennardJones::m_cell' is never used.

Check notice on line 54 in avogadro/calc/lennardjones.h

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@codacy-production codacy-production / Codacy Static Code Analysis

avogadro/calc/lennardjones.h#L54

class member 'LennardJones::m_vdw' is never used.

Check notice on line 56 in avogadro/calc/lennardjones.h

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@codacy-production codacy-production / Codacy Static Code Analysis

avogadro/calc/lennardjones.h#L56

class member 'LennardJones::m_exponent' is never used.

Check notice on line 48 in avogadro/qtplugins/forcefield/obmmenergy.h

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@codacy-production codacy-production / Codacy Static Code Analysis

avogadro/qtplugins/forcefield/obmmenergy.h#L48

Class 'OBMMEnergy' has a constructor with 1 argument that is not explicit.

Check notice on line 79 in avogadro/qtplugins/forcefield/obmmenergy.h

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@codacy-production codacy-production / Codacy Static Code Analysis

avogadro/qtplugins/forcefield/obmmenergy.h#L79

class member 'OBMMEnergy::m_molecule' is never used.

Check notice on line 80 in avogadro/qtplugins/forcefield/obmmenergy.h

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@codacy-production codacy-production / Codacy Static Code Analysis

avogadro/qtplugins/forcefield/obmmenergy.h#L80

class member 'OBMMEnergy::m_inputFormat' is never used.

Check notice on line 81 in avogadro/qtplugins/forcefield/obmmenergy.h

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@codacy-production codacy-production / Codacy Static Code Analysis

avogadro/qtplugins/forcefield/obmmenergy.h#L81

class member 'OBMMEnergy::m_process' is never used.

Check notice on line 47 in avogadro/qtplugins/forcefield/scriptenergy.h

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@codacy-production codacy-production / Codacy Static Code Analysis

avogadro/qtplugins/forcefield/scriptenergy.h#L47

Class 'ScriptEnergy' has a constructor with 1 argument that is not explicit.

Check notice on line 85 in avogadro/qtplugins/forcefield/scriptenergy.h

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@codacy-production codacy-production / Codacy Static Code Analysis

avogadro/qtplugins/forcefield/scriptenergy.h#L85

class member 'ScriptEnergy::m_interpreter' is never used.

Check notice on line 87 in avogadro/qtplugins/forcefield/scriptenergy.h

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@codacy-production codacy-production / Codacy Static Code Analysis

avogadro/qtplugins/forcefield/scriptenergy.h#L87

class member 'ScriptEnergy::m_molecule' is never used.

Check notice on line 60 in avogadro/qtplugins/forcefield/scripts/gfnff.py

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@codacy-production codacy-production / Codacy Static Code Analysis

avogadro/qtplugins/forcefield/scripts/gfnff.py#L60

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