chemkinReader: compute species charge number
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3 changed files with 29 additions and 1 deletions
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@ -637,7 +637,8 @@ bool finishReaction = false;
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(
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(
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currentSpecieName,
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currentSpecieName,
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1.0,
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1.0,
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molecularWeight(currentSpecieComposition)
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molecularWeight(currentSpecieComposition),
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chargeNumber(currentSpecieComposition)
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),
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),
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currentLowT,
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currentLowT,
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currentHighT,
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currentHighT,
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@ -144,6 +144,28 @@ Foam::scalar Foam::chemkinReader::molecularWeight
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}
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}
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Foam::scalar Foam::chemkinReader::chargeNumber
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const List<specieElement>& specieComposition
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) const
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{
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scalar nElemCharges = 0.0;
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forAll(specieComposition, i)
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{
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label nAtoms = specieComposition[i].nAtoms;
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const word& elementName = specieComposition[i].elementName;
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if (elementName[0] == 'e')
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{
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nElemCharges += nAtoms;
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}
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}
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return nElemCharges;
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}
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void Foam::chemkinReader::checkCoeffs
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void Foam::chemkinReader::checkCoeffs
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(
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const scalarList& reactionCoeffs,
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const scalarList& reactionCoeffs,
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@ -251,6 +251,11 @@ private:
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const List<specieElement>& specieComposition
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const List<specieElement>& specieComposition
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) const;
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) const;
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scalar chargeNumber
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(
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const List<specieElement>& specieComposition
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) const;
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void finishElements(labelList& currentAtoms);
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void finishElements(labelList& currentAtoms);
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void checkCoeffs
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void checkCoeffs
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