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Fix some commentary in script
1 parent f0db6ff commit 4cbde0b

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testing/evaluateKinetics.py

Lines changed: 2 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -263,7 +263,7 @@ def compareNIST(FullDatabase, trialDir):
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parityData=analyzeForParity(exactKinetics, approxKinetics, cutoff=8.0)
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if len(parityData)<2:
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print ' Skipping', familyName, ': only one rate rule was calculated...'
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print ' Skipping', familyName, ': Less than 2 reactions were compared...'
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continue
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QDict[familyName]=calculateQ(parityData)
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createParityPlot(parityData)
@@ -374,6 +374,7 @@ def leaveOneOut(FullDatabase, trialDir):
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print 'Performing the leave on out test on the kinetics families...'
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leaveOneOut(FullDatabase, trialDir)
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print 'Filling up the family rate rules by averaging... Expect larger number of rate rules in subsequent tests'
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# Fill in the rate rules by averaging when we are ready to compare real kinetics
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for family in FullDatabase.kinetics.families.values():
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family.fillKineticsRulesByAveragingUp()

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