diff --git a/Graphs/PreprocessingAfterSmoothing.png b/Graphs/PreprocessingAfterSmoothing.png index 9851ccea..3f4653a4 100644 Binary files a/Graphs/PreprocessingAfterSmoothing.png and b/Graphs/PreprocessingAfterSmoothing.png differ diff --git a/Graphs/midProcessingGraph.png b/Graphs/midProcessingGraph.png index 6fd34798..5a326209 100644 Binary files a/Graphs/midProcessingGraph.png and b/Graphs/midProcessingGraph.png differ diff --git a/Graphs/rawData.png b/Graphs/rawData.png index 6fd34798..5a326209 100644 Binary files a/Graphs/rawData.png and b/Graphs/rawData.png differ diff --git a/Graphs/scaledConcentrationsAfterAnalysis.png b/Graphs/scaledConcentrationsAfterAnalysis.png index 95b9984b..54e16330 100644 Binary files a/Graphs/scaledConcentrationsAfterAnalysis.png and b/Graphs/scaledConcentrationsAfterAnalysis.png differ diff --git a/Graphs/scaledConcentrationsAfterAnalysis_uncertainties_13butadiene.png b/Graphs/scaledConcentrationsAfterAnalysis_uncertainties_13butadiene.png index 3ac05405..e20f4fc8 100644 Binary files a/Graphs/scaledConcentrationsAfterAnalysis_uncertainties_13butadiene.png and b/Graphs/scaledConcentrationsAfterAnalysis_uncertainties_13butadiene.png differ diff --git a/Graphs/scaledConcentrationsAfterAnalysis_uncertainties_2buten1ol(crotyl alcohol).png b/Graphs/scaledConcentrationsAfterAnalysis_uncertainties_2buten1ol(crotyl alcohol).png index 3ac05405..708ab693 100644 Binary files a/Graphs/scaledConcentrationsAfterAnalysis_uncertainties_2buten1ol(crotyl alcohol).png and b/Graphs/scaledConcentrationsAfterAnalysis_uncertainties_2buten1ol(crotyl alcohol).png differ diff --git a/Graphs/scaledConcentrationsAfterAnalysis_uncertainties_2butenalE(crotonaldehyde).png b/Graphs/scaledConcentrationsAfterAnalysis_uncertainties_2butenalE(crotonaldehyde).png index 3ac05405..db9fbaf2 100644 Binary files a/Graphs/scaledConcentrationsAfterAnalysis_uncertainties_2butenalE(crotonaldehyde).png and b/Graphs/scaledConcentrationsAfterAnalysis_uncertainties_2butenalE(crotonaldehyde).png differ diff --git a/Graphs/scaledConcentrationsAfterAnalysis_uncertainties_2buteneE.png b/Graphs/scaledConcentrationsAfterAnalysis_uncertainties_2buteneE.png index 3ac05405..2043309d 100644 Binary files a/Graphs/scaledConcentrationsAfterAnalysis_uncertainties_2buteneE.png and b/Graphs/scaledConcentrationsAfterAnalysis_uncertainties_2buteneE.png differ diff --git a/Graphs/scaledConcentrationsAfterAnalysis_uncertainties_acetaldehyde.png b/Graphs/scaledConcentrationsAfterAnalysis_uncertainties_acetaldehyde.png index 3ac05405..992d8d69 100644 Binary files a/Graphs/scaledConcentrationsAfterAnalysis_uncertainties_acetaldehyde.png and b/Graphs/scaledConcentrationsAfterAnalysis_uncertainties_acetaldehyde.png differ diff --git a/Graphs/scaledConcentrationsAfterAnalysis_uncertainties_acetone.png b/Graphs/scaledConcentrationsAfterAnalysis_uncertainties_acetone.png index 3ac05405..a3b534ff 100644 Binary files a/Graphs/scaledConcentrationsAfterAnalysis_uncertainties_acetone.png and b/Graphs/scaledConcentrationsAfterAnalysis_uncertainties_acetone.png differ diff --git a/Graphs/scaledConcentrationsAfterAnalysis_uncertainties_diethylether.png b/Graphs/scaledConcentrationsAfterAnalysis_uncertainties_diethylether.png index bd37f0b8..f5c786b1 100644 Binary files a/Graphs/scaledConcentrationsAfterAnalysis_uncertainties_diethylether.png and b/Graphs/scaledConcentrationsAfterAnalysis_uncertainties_diethylether.png differ diff --git a/Graphs/scaledConcentrationsAfterAnalysis_uncertainties_ethanol.png b/Graphs/scaledConcentrationsAfterAnalysis_uncertainties_ethanol.png index 3ac05405..104c8325 100644 Binary files a/Graphs/scaledConcentrationsAfterAnalysis_uncertainties_ethanol.png and b/Graphs/scaledConcentrationsAfterAnalysis_uncertainties_ethanol.png differ diff --git a/UnitTests/BestMassFragmentChooser/bestMassFragCombinations.txt b/UnitTests/BestMassFragmentChooser/bestMassFragCombinations.txt index df1c28d9..86708da9 100644 --- a/UnitTests/BestMassFragmentChooser/bestMassFragCombinations.txt +++ b/UnitTests/BestMassFragmentChooser/bestMassFragCombinations.txt @@ -1,3 +1,3 @@ The setting of useExtentOfSLSUniqueSolvable was used. The best combination is the last in this file. -Time taken:1.3400261402130127 +Time taken:1.1496350765228271 [(28.0, 31.0, 44.0, 57.0), (28.0, 31.0, 45.0, 57.0), (28.0, 31.0, 46.0, 57.0), (28.0, 31.0, 50.0, 57.0), (28.0, 31.0, 51.0, 57.0), (28.0, 31.0, 53.0, 57.0), (28.0, 31.0, 54.0, 57.0), (28.0, 31.0, 55.0, 57.0), (28.0, 31.0, 57.0, 71.0), (28.0, 31.0, 57.0, 72.0)] \ No newline at end of file diff --git a/UnitTests/ConcentrationFinder/LogFile.txt b/UnitTests/ConcentrationFinder/LogFile.txt index 897d94c4..166be279 100644 --- a/UnitTests/ConcentrationFinder/LogFile.txt +++ b/UnitTests/ConcentrationFinder/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:44:29 2020 +Wed Jul 1 01:31:37 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_test_2.csv', 'AcetaldehydeNISTRefMixed2_test_2.csv'] form = ['xyyy', 'xyyy'] @@ -20,5 +20,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.34646 seconds +Run Time 0.25471 seconds ###################################################################### diff --git a/UnitTests/ExtractReferencePatternFromData/LogFile.txt b/UnitTests/ExtractReferencePatternFromData/LogFile.txt index 9125c744..ec9815ee 100644 --- a/UnitTests/ExtractReferencePatternFromData/LogFile.txt +++ b/UnitTests/ExtractReferencePatternFromData/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:44:54 2020 +Wed Jul 1 01:31:58 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2.csv'] form = ['xyyy'] @@ -27,5 +27,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 3.69348 seconds +Run Time 3.85358 seconds ###################################################################### diff --git a/UnitTests/FinalOptimizer/LogFile.txt b/UnitTests/FinalOptimizer/LogFile.txt index 6cf4b42f..fa1710da 100644 --- a/UnitTests/FinalOptimizer/LogFile.txt +++ b/UnitTests/FinalOptimizer/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:01 2020 +Wed Jul 1 01:32:04 2020 referenceFileName = ['ConvertedSpectra.csv'] form = ['xyyy'] @@ -20,5 +20,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 5.30980 seconds +Run Time 4.49940 seconds ###################################################################### diff --git a/UnitTests/IonizationFactors/LogFile.txt b/UnitTests/IonizationFactors/LogFile.txt index c6bfbae3..4b6a0399 100644 --- a/UnitTests/IonizationFactors/LogFile.txt +++ b/UnitTests/IonizationFactors/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:13 2020 +Wed Jul 1 01:32:13 2020 referenceFileName = ['AcetaldehydeNISTRefDefault.csv'] form = ['xyyy'] @@ -17,5 +17,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.15429 seconds +Run Time 0.09840 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysis/LogFile.txt b/UnitTests/IterativeAnalysis/LogFile.txt index 900e884e..ed11da8b 100644 --- a/UnitTests/IterativeAnalysis/LogFile.txt +++ b/UnitTests/IterativeAnalysis/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:18 2020 +Wed Jul 1 01:32:17 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2.csv'] form = ['xyyy'] @@ -24,5 +24,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 3.02029 seconds +Run Time 1.99509 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysis/_iter_1/LogFile.txt b/UnitTests/IterativeAnalysis/_iter_1/LogFile.txt index c7ae82ed..c82228a0 100644 --- a/UnitTests/IterativeAnalysis/_iter_1/LogFile.txt +++ b/UnitTests/IterativeAnalysis/_iter_1/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:18 2020 +Wed Jul 1 01:32:17 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_iter_1.csv'] form = ['xyyy'] @@ -26,5 +26,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.68222 seconds +Run Time 0.36831 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysis/_iter_1/UserInput_iter_1.py b/UnitTests/IterativeAnalysis/_iter_1/UserInput_iter_1.py index e4d548a0..b4ceb7ea 100644 --- a/UnitTests/IterativeAnalysis/_iter_1/UserInput_iter_1.py +++ b/UnitTests/IterativeAnalysis/_iter_1/UserInput_iter_1.py @@ -110,8 +110,8 @@ TotalConcentrationsOutputName = 'TotalConcentrations.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 4.7398137 -start = 4.739813 +checkpoint = 3.0814512 +start = 3.081451 timeSinceLastCheckpoint = '' iterationNumber = 1 diff --git a/UnitTests/IterativeAnalysis/_iter_2/LogFile.txt b/UnitTests/IterativeAnalysis/_iter_2/LogFile.txt index dcecc552..0188a328 100644 --- a/UnitTests/IterativeAnalysis/_iter_2/LogFile.txt +++ b/UnitTests/IterativeAnalysis/_iter_2/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:19 2020 +Wed Jul 1 01:32:17 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_iter_2.csv'] form = ['xyyy'] @@ -21,5 +21,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.30652 seconds +Run Time 0.26333 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysis/_iter_2/UserInput_iter_2.py b/UnitTests/IterativeAnalysis/_iter_2/UserInput_iter_2.py index d60739ca..a1baa4f5 100644 --- a/UnitTests/IterativeAnalysis/_iter_2/UserInput_iter_2.py +++ b/UnitTests/IterativeAnalysis/_iter_2/UserInput_iter_2.py @@ -110,9 +110,9 @@ TotalConcentrationsOutputName = 'TotalConcentrations.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 5.4220345 -start = 4.739813 -timeSinceLastCheckpoint = 0.5069764000000001 +checkpoint = 3.4497605 +start = 3.081451 +timeSinceLastCheckpoint = 0.23456110000000008 iterationNumber = 1 __var_list__ = ['referenceFileNamesList','referenceFormsList','collectedFileName','referencePatternTimeRanges','ionizationDataFileName','iterativeAnalysis','iterationNumber','iterationSuffix','unusedMolecules','oldReferenceFileName','oldCollectedFileName','nextRefFileName','nextExpFileName','preProcessing','dataAnalysis','dataSimulation','grapher','stopAtGraphs','timeRangeLimit','timeRangeStart','timeRangeFinish','specificMolecules','chosenMoleculesNames','specificMassFragments','chosenMassFragments','moleculeLikelihoods','sensitivityValues','linearBaselineCorrectionSemiAutomatic','baselineType','massesToBackgroundCorrect','earlyBaselineTimes','lateBaselineTimes','backgroundMassFragment','backgroundSlopes','backgroundIntercepts','interpolateYorN','marginalChangeRestriction','ignorableDeltaYThreshold','dataLowerBound','dataUpperBound','dataRangeSpecifierYorN','signalOrConcentrationRange','csvFile','moleculesToRestrict','csvFileName','bruteIncrements','permutationNum','maxPermutations','scaleRawDataOption','scaleRawDataFactor','measuredReferenceYorN','referenceFileExistingTuning','referenceFileDesiredTuning','referenceCorrectionCoefficients','referenceCorrectionCoefficients_cov','extractReferencePatternFromDataOption','rpcMoleculesToChange','rpcMoleculesToChangeMF','rpcTimeRanges','minimalReferenceValue','referenceValueThreshold','referenceSignificantFragmentThresholds','lowerBoundThresholdChooser','massesToLowerBoundThresholdFilter','lowerBoundThresholdPercentage','lowerBoundThresholdAbsolute','dataSmootherYorN','dataSmootherChoice','dataSmootherTimeRadius','dataSmootherPointRadius','dataSmootherHeadersToConfineTo','polynomialOrder','rawSignalThresholdMethod','rawSignalThresholdValue','sensitivityThresholdValue','rawSignalThresholdDivider','rawSignalThresholdLimit','rawSignalThresholdLimitPercent','negativeAnalyzerYorN','NegativeAnalyzerTopNContributors','NegativeAnalyzerBaseNumberOfGridIntervals','calculateUncertaintiesInConcentrations','referenceFileUncertainties','collectedFileUncertainties','referenceCorrectionCoefficientsUncertainties','referenceCorrectionCoefficientsIonizationUncertainties','answer','uniqueOrCommon','slsWeighting','slsFinish','slsUniquePositiveConcentrationsOnly','bruteOption','distinguished','fullBrute','SLSUniqueExport','implicitSLScorrection','finalOptimization','concentrationFinder','moleculesTSC_List','TSC_List_Type','moleculeSignalTSC_List','massNumberTSC_List','moleculeConcentrationTSC_List','unitsTSC','preProcessedDataOutputName','resolvedScaledConcentrationsOutputName','scaledConcentrationsPercentages','concentrationsOutputName','simulatedSignalsOutputName','TotalConcentrationsOutputName','ExportAtEachStep','generatePercentages','checkpoint','start','timeSinceLastCheckpoint','iterationNumber'] diff --git a/UnitTests/IterativeAnalysis/_iter_3/LogFile.txt b/UnitTests/IterativeAnalysis/_iter_3/LogFile.txt index a2741410..cfa4a25b 100644 --- a/UnitTests/IterativeAnalysis/_iter_3/LogFile.txt +++ b/UnitTests/IterativeAnalysis/_iter_3/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:19 2020 +Wed Jul 1 01:32:18 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_iter_3.csv'] form = ['xyyy'] @@ -21,5 +21,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.45232 seconds +Run Time 0.25191 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysis/_iter_3/UserInput_iter_3.py b/UnitTests/IterativeAnalysis/_iter_3/UserInput_iter_3.py index 0612399a..a355f6bb 100644 --- a/UnitTests/IterativeAnalysis/_iter_3/UserInput_iter_3.py +++ b/UnitTests/IterativeAnalysis/_iter_3/UserInput_iter_3.py @@ -110,9 +110,9 @@ TotalConcentrationsOutputName = 'TotalConcentrations.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 5.8121172 -start = 5.5055984 -timeSinceLastCheckpoint = 0.2256796000000003 +checkpoint = 3.788583 +start = 3.525252 +timeSinceLastCheckpoint = 0.20203210000000027 iterationNumber = 2 __var_list__ = ['referenceFileNamesList','referenceFormsList','collectedFileName','referencePatternTimeRanges','ionizationDataFileName','iterativeAnalysis','iterationNumber','iterationSuffix','unusedMolecules','oldReferenceFileName','oldCollectedFileName','nextRefFileName','nextExpFileName','preProcessing','dataAnalysis','dataSimulation','grapher','stopAtGraphs','timeRangeLimit','timeRangeStart','timeRangeFinish','specificMolecules','chosenMoleculesNames','specificMassFragments','chosenMassFragments','moleculeLikelihoods','sensitivityValues','linearBaselineCorrectionSemiAutomatic','baselineType','massesToBackgroundCorrect','earlyBaselineTimes','lateBaselineTimes','backgroundMassFragment','backgroundSlopes','backgroundIntercepts','interpolateYorN','marginalChangeRestriction','ignorableDeltaYThreshold','dataLowerBound','dataUpperBound','dataRangeSpecifierYorN','signalOrConcentrationRange','csvFile','moleculesToRestrict','csvFileName','bruteIncrements','permutationNum','maxPermutations','scaleRawDataOption','scaleRawDataFactor','measuredReferenceYorN','referenceFileExistingTuning','referenceFileDesiredTuning','referenceCorrectionCoefficients','referenceCorrectionCoefficients_cov','extractReferencePatternFromDataOption','rpcMoleculesToChange','rpcMoleculesToChangeMF','rpcTimeRanges','minimalReferenceValue','referenceValueThreshold','referenceSignificantFragmentThresholds','lowerBoundThresholdChooser','massesToLowerBoundThresholdFilter','lowerBoundThresholdPercentage','lowerBoundThresholdAbsolute','dataSmootherYorN','dataSmootherChoice','dataSmootherTimeRadius','dataSmootherPointRadius','dataSmootherHeadersToConfineTo','polynomialOrder','rawSignalThresholdMethod','rawSignalThresholdValue','sensitivityThresholdValue','rawSignalThresholdDivider','rawSignalThresholdLimit','rawSignalThresholdLimitPercent','negativeAnalyzerYorN','NegativeAnalyzerTopNContributors','NegativeAnalyzerBaseNumberOfGridIntervals','calculateUncertaintiesInConcentrations','referenceFileUncertainties','collectedFileUncertainties','referenceCorrectionCoefficientsUncertainties','referenceCorrectionCoefficientsIonizationUncertainties','answer','uniqueOrCommon','slsWeighting','slsFinish','slsUniquePositiveConcentrationsOnly','bruteOption','distinguished','fullBrute','SLSUniqueExport','implicitSLScorrection','finalOptimization','concentrationFinder','moleculesTSC_List','TSC_List_Type','moleculeSignalTSC_List','massNumberTSC_List','moleculeConcentrationTSC_List','unitsTSC','preProcessedDataOutputName','resolvedScaledConcentrationsOutputName','scaledConcentrationsPercentages','concentrationsOutputName','simulatedSignalsOutputName','TotalConcentrationsOutputName','ExportAtEachStep','generatePercentages','checkpoint','start','timeSinceLastCheckpoint','iterationNumber'] diff --git a/UnitTests/IterativeAnalysis/_iter_4/LogFile.txt b/UnitTests/IterativeAnalysis/_iter_4/LogFile.txt index e9780a9a..97cd68c3 100644 --- a/UnitTests/IterativeAnalysis/_iter_4/LogFile.txt +++ b/UnitTests/IterativeAnalysis/_iter_4/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:20 2020 +Wed Jul 1 01:32:18 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_iter_4.csv'] form = ['xyyy'] @@ -21,5 +21,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.38285 seconds +Run Time 0.26583 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysis/_iter_4/UserInput_iter_4.py b/UnitTests/IterativeAnalysis/_iter_4/UserInput_iter_4.py index 44fc0024..9ebdcc6b 100644 --- a/UnitTests/IterativeAnalysis/_iter_4/UserInput_iter_4.py +++ b/UnitTests/IterativeAnalysis/_iter_4/UserInput_iter_4.py @@ -110,9 +110,9 @@ TotalConcentrationsOutputName = 'TotalConcentrations.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 6.3624509 -start = 5.9101333 -timeSinceLastCheckpoint = 0.33305130000000016 +checkpoint = 4.1224776 +start = 3.8705699 +timeSinceLastCheckpoint = 0.1948082000000002 iterationNumber = 3 __var_list__ = ['referenceFileNamesList','referenceFormsList','collectedFileName','referencePatternTimeRanges','ionizationDataFileName','iterativeAnalysis','iterationNumber','iterationSuffix','unusedMolecules','oldReferenceFileName','oldCollectedFileName','nextRefFileName','nextExpFileName','preProcessing','dataAnalysis','dataSimulation','grapher','stopAtGraphs','timeRangeLimit','timeRangeStart','timeRangeFinish','specificMolecules','chosenMoleculesNames','specificMassFragments','chosenMassFragments','moleculeLikelihoods','sensitivityValues','linearBaselineCorrectionSemiAutomatic','baselineType','massesToBackgroundCorrect','earlyBaselineTimes','lateBaselineTimes','backgroundMassFragment','backgroundSlopes','backgroundIntercepts','interpolateYorN','marginalChangeRestriction','ignorableDeltaYThreshold','dataLowerBound','dataUpperBound','dataRangeSpecifierYorN','signalOrConcentrationRange','csvFile','moleculesToRestrict','csvFileName','bruteIncrements','permutationNum','maxPermutations','scaleRawDataOption','scaleRawDataFactor','measuredReferenceYorN','referenceFileExistingTuning','referenceFileDesiredTuning','referenceCorrectionCoefficients','referenceCorrectionCoefficients_cov','extractReferencePatternFromDataOption','rpcMoleculesToChange','rpcMoleculesToChangeMF','rpcTimeRanges','minimalReferenceValue','referenceValueThreshold','referenceSignificantFragmentThresholds','lowerBoundThresholdChooser','massesToLowerBoundThresholdFilter','lowerBoundThresholdPercentage','lowerBoundThresholdAbsolute','dataSmootherYorN','dataSmootherChoice','dataSmootherTimeRadius','dataSmootherPointRadius','dataSmootherHeadersToConfineTo','polynomialOrder','rawSignalThresholdMethod','rawSignalThresholdValue','sensitivityThresholdValue','rawSignalThresholdDivider','rawSignalThresholdLimit','rawSignalThresholdLimitPercent','negativeAnalyzerYorN','NegativeAnalyzerTopNContributors','NegativeAnalyzerBaseNumberOfGridIntervals','calculateUncertaintiesInConcentrations','referenceFileUncertainties','collectedFileUncertainties','referenceCorrectionCoefficientsUncertainties','referenceCorrectionCoefficientsIonizationUncertainties','answer','uniqueOrCommon','slsWeighting','slsFinish','slsUniquePositiveConcentrationsOnly','bruteOption','distinguished','fullBrute','SLSUniqueExport','implicitSLScorrection','finalOptimization','concentrationFinder','moleculesTSC_List','TSC_List_Type','moleculeSignalTSC_List','massNumberTSC_List','moleculeConcentrationTSC_List','unitsTSC','preProcessedDataOutputName','resolvedScaledConcentrationsOutputName','scaledConcentrationsPercentages','concentrationsOutputName','simulatedSignalsOutputName','TotalConcentrationsOutputName','ExportAtEachStep','generatePercentages','checkpoint','start','timeSinceLastCheckpoint','iterationNumber'] diff --git a/UnitTests/IterativeAnalysis/_iter_5/LogFile.txt b/UnitTests/IterativeAnalysis/_iter_5/LogFile.txt index 9534c5f2..0c482de6 100644 --- a/UnitTests/IterativeAnalysis/_iter_5/LogFile.txt +++ b/UnitTests/IterativeAnalysis/_iter_5/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:20 2020 +Wed Jul 1 01:32:18 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_iter_5.csv'] form = ['xyyy'] @@ -21,5 +21,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.42404 seconds +Run Time 0.23362 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysis/_iter_5/UserInput_iter_5.py b/UnitTests/IterativeAnalysis/_iter_5/UserInput_iter_5.py index 90f00018..2254f4d8 100644 --- a/UnitTests/IterativeAnalysis/_iter_5/UserInput_iter_5.py +++ b/UnitTests/IterativeAnalysis/_iter_5/UserInput_iter_5.py @@ -110,9 +110,9 @@ TotalConcentrationsOutputName = 'TotalConcentrations.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 6.8962276 -start = 6.5133819 -timeSinceLastCheckpoint = 0.2769219000000005 +checkpoint = 4.4869594 +start = 4.2211254 +timeSinceLastCheckpoint = 0.19609979999999982 iterationNumber = 4 __var_list__ = ['referenceFileNamesList','referenceFormsList','collectedFileName','referencePatternTimeRanges','ionizationDataFileName','iterativeAnalysis','iterationNumber','iterationSuffix','unusedMolecules','oldReferenceFileName','oldCollectedFileName','nextRefFileName','nextExpFileName','preProcessing','dataAnalysis','dataSimulation','grapher','stopAtGraphs','timeRangeLimit','timeRangeStart','timeRangeFinish','specificMolecules','chosenMoleculesNames','specificMassFragments','chosenMassFragments','moleculeLikelihoods','sensitivityValues','linearBaselineCorrectionSemiAutomatic','baselineType','massesToBackgroundCorrect','earlyBaselineTimes','lateBaselineTimes','backgroundMassFragment','backgroundSlopes','backgroundIntercepts','interpolateYorN','marginalChangeRestriction','ignorableDeltaYThreshold','dataLowerBound','dataUpperBound','dataRangeSpecifierYorN','signalOrConcentrationRange','csvFile','moleculesToRestrict','csvFileName','bruteIncrements','permutationNum','maxPermutations','scaleRawDataOption','scaleRawDataFactor','measuredReferenceYorN','referenceFileExistingTuning','referenceFileDesiredTuning','referenceCorrectionCoefficients','referenceCorrectionCoefficients_cov','extractReferencePatternFromDataOption','rpcMoleculesToChange','rpcMoleculesToChangeMF','rpcTimeRanges','minimalReferenceValue','referenceValueThreshold','referenceSignificantFragmentThresholds','lowerBoundThresholdChooser','massesToLowerBoundThresholdFilter','lowerBoundThresholdPercentage','lowerBoundThresholdAbsolute','dataSmootherYorN','dataSmootherChoice','dataSmootherTimeRadius','dataSmootherPointRadius','dataSmootherHeadersToConfineTo','polynomialOrder','rawSignalThresholdMethod','rawSignalThresholdValue','sensitivityThresholdValue','rawSignalThresholdDivider','rawSignalThresholdLimit','rawSignalThresholdLimitPercent','negativeAnalyzerYorN','NegativeAnalyzerTopNContributors','NegativeAnalyzerBaseNumberOfGridIntervals','calculateUncertaintiesInConcentrations','referenceFileUncertainties','collectedFileUncertainties','referenceCorrectionCoefficientsUncertainties','referenceCorrectionCoefficientsIonizationUncertainties','answer','uniqueOrCommon','slsWeighting','slsFinish','slsUniquePositiveConcentrationsOnly','bruteOption','distinguished','fullBrute','SLSUniqueExport','implicitSLScorrection','finalOptimization','concentrationFinder','moleculesTSC_List','TSC_List_Type','moleculeSignalTSC_List','massNumberTSC_List','moleculeConcentrationTSC_List','unitsTSC','preProcessedDataOutputName','resolvedScaledConcentrationsOutputName','scaledConcentrationsPercentages','concentrationsOutputName','simulatedSignalsOutputName','TotalConcentrationsOutputName','ExportAtEachStep','generatePercentages','checkpoint','start','timeSinceLastCheckpoint','iterationNumber'] diff --git a/UnitTests/IterativeAnalysis/_iter_6/LogFile.txt b/UnitTests/IterativeAnalysis/_iter_6/LogFile.txt index dcfe211f..c94777bd 100644 --- a/UnitTests/IterativeAnalysis/_iter_6/LogFile.txt +++ b/UnitTests/IterativeAnalysis/_iter_6/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:21 2020 +Wed Jul 1 01:32:19 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_iter_6.csv'] form = ['xyyy'] @@ -21,5 +21,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.36543 seconds +Run Time 0.26024 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysis/_iter_6/UserInput_iter_6.py b/UnitTests/IterativeAnalysis/_iter_6/UserInput_iter_6.py index 0d89a1dd..4dbd9f2d 100644 --- a/UnitTests/IterativeAnalysis/_iter_6/UserInput_iter_6.py +++ b/UnitTests/IterativeAnalysis/_iter_6/UserInput_iter_6.py @@ -110,9 +110,9 @@ TotalConcentrationsOutputName = 'TotalConcentrations.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 7.4485465 -start = 7.024511 -timeSinceLastCheckpoint = 0.3234567000000004 +checkpoint = 4.8079763 +start = 4.5743521 +timeSinceLastCheckpoint = 0.17944300000000002 iterationNumber = 5 __var_list__ = ['referenceFileNamesList','referenceFormsList','collectedFileName','referencePatternTimeRanges','ionizationDataFileName','iterativeAnalysis','iterationNumber','iterationSuffix','unusedMolecules','oldReferenceFileName','oldCollectedFileName','nextRefFileName','nextExpFileName','preProcessing','dataAnalysis','dataSimulation','grapher','stopAtGraphs','timeRangeLimit','timeRangeStart','timeRangeFinish','specificMolecules','chosenMoleculesNames','specificMassFragments','chosenMassFragments','moleculeLikelihoods','sensitivityValues','linearBaselineCorrectionSemiAutomatic','baselineType','massesToBackgroundCorrect','earlyBaselineTimes','lateBaselineTimes','backgroundMassFragment','backgroundSlopes','backgroundIntercepts','interpolateYorN','marginalChangeRestriction','ignorableDeltaYThreshold','dataLowerBound','dataUpperBound','dataRangeSpecifierYorN','signalOrConcentrationRange','csvFile','moleculesToRestrict','csvFileName','bruteIncrements','permutationNum','maxPermutations','scaleRawDataOption','scaleRawDataFactor','measuredReferenceYorN','referenceFileExistingTuning','referenceFileDesiredTuning','referenceCorrectionCoefficients','referenceCorrectionCoefficients_cov','extractReferencePatternFromDataOption','rpcMoleculesToChange','rpcMoleculesToChangeMF','rpcTimeRanges','minimalReferenceValue','referenceValueThreshold','referenceSignificantFragmentThresholds','lowerBoundThresholdChooser','massesToLowerBoundThresholdFilter','lowerBoundThresholdPercentage','lowerBoundThresholdAbsolute','dataSmootherYorN','dataSmootherChoice','dataSmootherTimeRadius','dataSmootherPointRadius','dataSmootherHeadersToConfineTo','polynomialOrder','rawSignalThresholdMethod','rawSignalThresholdValue','sensitivityThresholdValue','rawSignalThresholdDivider','rawSignalThresholdLimit','rawSignalThresholdLimitPercent','negativeAnalyzerYorN','NegativeAnalyzerTopNContributors','NegativeAnalyzerBaseNumberOfGridIntervals','calculateUncertaintiesInConcentrations','referenceFileUncertainties','collectedFileUncertainties','referenceCorrectionCoefficientsUncertainties','referenceCorrectionCoefficientsIonizationUncertainties','answer','uniqueOrCommon','slsWeighting','slsFinish','slsUniquePositiveConcentrationsOnly','bruteOption','distinguished','fullBrute','SLSUniqueExport','implicitSLScorrection','finalOptimization','concentrationFinder','moleculesTSC_List','TSC_List_Type','moleculeSignalTSC_List','massNumberTSC_List','moleculeConcentrationTSC_List','unitsTSC','preProcessedDataOutputName','resolvedScaledConcentrationsOutputName','scaledConcentrationsPercentages','concentrationsOutputName','simulatedSignalsOutputName','TotalConcentrationsOutputName','ExportAtEachStep','generatePercentages','checkpoint','start','timeSinceLastCheckpoint','iterationNumber'] diff --git a/UnitTests/IterativeAnalysis/_iter_7/LogFile.txt b/UnitTests/IterativeAnalysis/_iter_7/LogFile.txt index 58477c63..16c741ca 100644 --- a/UnitTests/IterativeAnalysis/_iter_7/LogFile.txt +++ b/UnitTests/IterativeAnalysis/_iter_7/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:22 2020 +Wed Jul 1 01:32:19 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_iter_7.csv'] form = ['xyyy'] @@ -21,5 +21,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 1.35903 seconds +Run Time 0.51976 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysis/_iter_7/UserInput_iter_7.py b/UnitTests/IterativeAnalysis/_iter_7/UserInput_iter_7.py index 041936dd..b2f43290 100644 --- a/UnitTests/IterativeAnalysis/_iter_7/UserInput_iter_7.py +++ b/UnitTests/IterativeAnalysis/_iter_7/UserInput_iter_7.py @@ -110,9 +110,9 @@ TotalConcentrationsOutputName = 'TotalConcentrations.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 7.9217314 -start = 7.5563012 -timeSinceLastCheckpoint = 0.2775971000000004 +checkpoint = 5.1409386 +start = 4.880702 +timeSinceLastCheckpoint = 0.20483859999999954 iterationNumber = 6 __var_list__ = ['referenceFileNamesList','referenceFormsList','collectedFileName','referencePatternTimeRanges','ionizationDataFileName','iterativeAnalysis','iterationNumber','iterationSuffix','unusedMolecules','oldReferenceFileName','oldCollectedFileName','nextRefFileName','nextExpFileName','preProcessing','dataAnalysis','dataSimulation','grapher','stopAtGraphs','timeRangeLimit','timeRangeStart','timeRangeFinish','specificMolecules','chosenMoleculesNames','specificMassFragments','chosenMassFragments','moleculeLikelihoods','sensitivityValues','linearBaselineCorrectionSemiAutomatic','baselineType','massesToBackgroundCorrect','earlyBaselineTimes','lateBaselineTimes','backgroundMassFragment','backgroundSlopes','backgroundIntercepts','interpolateYorN','marginalChangeRestriction','ignorableDeltaYThreshold','dataLowerBound','dataUpperBound','dataRangeSpecifierYorN','signalOrConcentrationRange','csvFile','moleculesToRestrict','csvFileName','bruteIncrements','permutationNum','maxPermutations','scaleRawDataOption','scaleRawDataFactor','measuredReferenceYorN','referenceFileExistingTuning','referenceFileDesiredTuning','referenceCorrectionCoefficients','referenceCorrectionCoefficients_cov','extractReferencePatternFromDataOption','rpcMoleculesToChange','rpcMoleculesToChangeMF','rpcTimeRanges','minimalReferenceValue','referenceValueThreshold','referenceSignificantFragmentThresholds','lowerBoundThresholdChooser','massesToLowerBoundThresholdFilter','lowerBoundThresholdPercentage','lowerBoundThresholdAbsolute','dataSmootherYorN','dataSmootherChoice','dataSmootherTimeRadius','dataSmootherPointRadius','dataSmootherHeadersToConfineTo','polynomialOrder','rawSignalThresholdMethod','rawSignalThresholdValue','sensitivityThresholdValue','rawSignalThresholdDivider','rawSignalThresholdLimit','rawSignalThresholdLimitPercent','negativeAnalyzerYorN','NegativeAnalyzerTopNContributors','NegativeAnalyzerBaseNumberOfGridIntervals','calculateUncertaintiesInConcentrations','referenceFileUncertainties','collectedFileUncertainties','referenceCorrectionCoefficientsUncertainties','referenceCorrectionCoefficientsIonizationUncertainties','answer','uniqueOrCommon','slsWeighting','slsFinish','slsUniquePositiveConcentrationsOnly','bruteOption','distinguished','fullBrute','SLSUniqueExport','implicitSLScorrection','finalOptimization','concentrationFinder','moleculesTSC_List','TSC_List_Type','moleculeSignalTSC_List','massNumberTSC_List','moleculeConcentrationTSC_List','unitsTSC','preProcessedDataOutputName','resolvedScaledConcentrationsOutputName','scaledConcentrationsPercentages','concentrationsOutputName','simulatedSignalsOutputName','TotalConcentrationsOutputName','ExportAtEachStep','generatePercentages','checkpoint','start','timeSinceLastCheckpoint','iterationNumber'] diff --git a/UnitTests/IterativeAnalysis/_iter_8/UserInput_iter_8.py b/UnitTests/IterativeAnalysis/_iter_8/UserInput_iter_8.py index 9da99b30..1c9d5d45 100644 --- a/UnitTests/IterativeAnalysis/_iter_8/UserInput_iter_8.py +++ b/UnitTests/IterativeAnalysis/_iter_8/UserInput_iter_8.py @@ -110,9 +110,9 @@ TotalConcentrationsOutputName = 'TotalConcentrations.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 9.4102456 -start = 8.0512205 -timeSinceLastCheckpoint = 1.2638091000000014 +checkpoint = 5.7530065 +start = 5.233249 +timeSinceLastCheckpoint = 0.4573135000000006 iterationNumber = 7 __var_list__ = ['referenceFileNamesList','referenceFormsList','collectedFileName','referencePatternTimeRanges','ionizationDataFileName','iterativeAnalysis','iterationNumber','iterationSuffix','unusedMolecules','oldReferenceFileName','oldCollectedFileName','nextRefFileName','nextExpFileName','preProcessing','dataAnalysis','dataSimulation','grapher','stopAtGraphs','timeRangeLimit','timeRangeStart','timeRangeFinish','specificMolecules','chosenMoleculesNames','specificMassFragments','chosenMassFragments','moleculeLikelihoods','sensitivityValues','linearBaselineCorrectionSemiAutomatic','baselineType','massesToBackgroundCorrect','earlyBaselineTimes','lateBaselineTimes','backgroundMassFragment','backgroundSlopes','backgroundIntercepts','interpolateYorN','marginalChangeRestriction','ignorableDeltaYThreshold','dataLowerBound','dataUpperBound','dataRangeSpecifierYorN','signalOrConcentrationRange','csvFile','moleculesToRestrict','csvFileName','bruteIncrements','permutationNum','maxPermutations','scaleRawDataOption','scaleRawDataFactor','measuredReferenceYorN','referenceFileExistingTuning','referenceFileDesiredTuning','referenceCorrectionCoefficients','referenceCorrectionCoefficients_cov','extractReferencePatternFromDataOption','rpcMoleculesToChange','rpcMoleculesToChangeMF','rpcTimeRanges','minimalReferenceValue','referenceValueThreshold','referenceSignificantFragmentThresholds','lowerBoundThresholdChooser','massesToLowerBoundThresholdFilter','lowerBoundThresholdPercentage','lowerBoundThresholdAbsolute','dataSmootherYorN','dataSmootherChoice','dataSmootherTimeRadius','dataSmootherPointRadius','dataSmootherHeadersToConfineTo','polynomialOrder','rawSignalThresholdMethod','rawSignalThresholdValue','sensitivityThresholdValue','rawSignalThresholdDivider','rawSignalThresholdLimit','rawSignalThresholdLimitPercent','negativeAnalyzerYorN','NegativeAnalyzerTopNContributors','NegativeAnalyzerBaseNumberOfGridIntervals','calculateUncertaintiesInConcentrations','referenceFileUncertainties','collectedFileUncertainties','referenceCorrectionCoefficientsUncertainties','referenceCorrectionCoefficientsIonizationUncertainties','answer','uniqueOrCommon','slsWeighting','slsFinish','slsUniquePositiveConcentrationsOnly','bruteOption','distinguished','fullBrute','SLSUniqueExport','implicitSLScorrection','finalOptimization','concentrationFinder','moleculesTSC_List','TSC_List_Type','moleculeSignalTSC_List','massNumberTSC_List','moleculeConcentrationTSC_List','unitsTSC','preProcessedDataOutputName','resolvedScaledConcentrationsOutputName','scaledConcentrationsPercentages','concentrationsOutputName','simulatedSignalsOutputName','TotalConcentrationsOutputName','ExportAtEachStep','generatePercentages','checkpoint','start','timeSinceLastCheckpoint','iterationNumber'] \ No newline at end of file diff --git a/UnitTests/IterativeAnalysisConcentrationFinder/LogFile.txt b/UnitTests/IterativeAnalysisConcentrationFinder/LogFile.txt index cc41bf50..b54373ec 100644 --- a/UnitTests/IterativeAnalysisConcentrationFinder/LogFile.txt +++ b/UnitTests/IterativeAnalysisConcentrationFinder/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:29 2020 +Wed Jul 1 01:32:23 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2.csv'] form = ['xyyy'] @@ -27,5 +27,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 3.15603 seconds +Run Time 2.08366 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysisConcentrationFinder/_iter_1/LogFile.txt b/UnitTests/IterativeAnalysisConcentrationFinder/_iter_1/LogFile.txt index eb48f173..d02cb743 100644 --- a/UnitTests/IterativeAnalysisConcentrationFinder/_iter_1/LogFile.txt +++ b/UnitTests/IterativeAnalysisConcentrationFinder/_iter_1/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:30 2020 +Wed Jul 1 01:32:24 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_iter_1.csv'] form = ['xyyy'] @@ -29,5 +29,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 1.33231 seconds +Run Time 0.41917 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysisConcentrationFinder/_iter_1/UserInput_iter_1.py b/UnitTests/IterativeAnalysisConcentrationFinder/_iter_1/UserInput_iter_1.py index e4aadeb8..409fb833 100644 --- a/UnitTests/IterativeAnalysisConcentrationFinder/_iter_1/UserInput_iter_1.py +++ b/UnitTests/IterativeAnalysisConcentrationFinder/_iter_1/UserInput_iter_1.py @@ -110,8 +110,8 @@ TotalConcentrationsOutputName = 'TotalConcentrations.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 5.8125505 -start = 5.8125494 +checkpoint = 3.47384 +start = 3.4738397 timeSinceLastCheckpoint = '' iterationNumber = 1 diff --git a/UnitTests/IterativeAnalysisConcentrationFinder/_iter_2/LogFile.txt b/UnitTests/IterativeAnalysisConcentrationFinder/_iter_2/LogFile.txt index e6681983..2675e99d 100644 --- a/UnitTests/IterativeAnalysisConcentrationFinder/_iter_2/LogFile.txt +++ b/UnitTests/IterativeAnalysisConcentrationFinder/_iter_2/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:31 2020 +Wed Jul 1 01:32:24 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_iter_2.csv'] form = ['xyyy'] @@ -24,5 +24,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.49942 seconds +Run Time 0.38317 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysisConcentrationFinder/_iter_2/UserInput_iter_2.py b/UnitTests/IterativeAnalysisConcentrationFinder/_iter_2/UserInput_iter_2.py index d9a9ed13..daf60b60 100644 --- a/UnitTests/IterativeAnalysisConcentrationFinder/_iter_2/UserInput_iter_2.py +++ b/UnitTests/IterativeAnalysisConcentrationFinder/_iter_2/UserInput_iter_2.py @@ -110,9 +110,9 @@ TotalConcentrationsOutputName = 'TotalConcentrations.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 7.1448559 -start = 5.8125494 -timeSinceLastCheckpoint = 0.8667894999999994 +checkpoint = 3.8930125 +start = 3.4738397 +timeSinceLastCheckpoint = 0.27484719999999996 iterationNumber = 1 __var_list__ = ['referenceFileNamesList','referenceFormsList','collectedFileName','referencePatternTimeRanges','ionizationDataFileName','iterativeAnalysis','iterationNumber','iterationSuffix','unusedMolecules','oldReferenceFileName','oldCollectedFileName','nextRefFileName','nextExpFileName','preProcessing','dataAnalysis','dataSimulation','grapher','stopAtGraphs','timeRangeLimit','timeRangeStart','timeRangeFinish','specificMolecules','chosenMoleculesNames','specificMassFragments','chosenMassFragments','moleculeLikelihoods','sensitivityValues','linearBaselineCorrectionSemiAutomatic','baselineType','massesToBackgroundCorrect','earlyBaselineTimes','lateBaselineTimes','backgroundMassFragment','backgroundSlopes','backgroundIntercepts','interpolateYorN','marginalChangeRestriction','ignorableDeltaYThreshold','dataLowerBound','dataUpperBound','dataRangeSpecifierYorN','signalOrConcentrationRange','csvFile','moleculesToRestrict','csvFileName','bruteIncrements','permutationNum','maxPermutations','scaleRawDataOption','scaleRawDataFactor','measuredReferenceYorN','referenceFileExistingTuning','referenceFileDesiredTuning','referenceCorrectionCoefficients','referenceCorrectionCoefficients_cov','extractReferencePatternFromDataOption','rpcMoleculesToChange','rpcMoleculesToChangeMF','rpcTimeRanges','minimalReferenceValue','referenceValueThreshold','referenceSignificantFragmentThresholds','lowerBoundThresholdChooser','massesToLowerBoundThresholdFilter','lowerBoundThresholdPercentage','lowerBoundThresholdAbsolute','dataSmootherYorN','dataSmootherChoice','dataSmootherTimeRadius','dataSmootherPointRadius','dataSmootherHeadersToConfineTo','polynomialOrder','rawSignalThresholdMethod','rawSignalThresholdValue','sensitivityThresholdValue','rawSignalThresholdDivider','rawSignalThresholdLimit','rawSignalThresholdLimitPercent','negativeAnalyzerYorN','NegativeAnalyzerTopNContributors','NegativeAnalyzerBaseNumberOfGridIntervals','calculateUncertaintiesInConcentrations','referenceFileUncertainties','collectedFileUncertainties','referenceCorrectionCoefficientsUncertainties','referenceCorrectionCoefficientsIonizationUncertainties','answer','uniqueOrCommon','slsWeighting','slsFinish','slsUniquePositiveConcentrationsOnly','bruteOption','distinguished','fullBrute','SLSUniqueExport','implicitSLScorrection','finalOptimization','concentrationFinder','moleculesTSC_List','TSC_List_Type','moleculeSignalTSC_List','massNumberTSC_List','moleculeConcentrationTSC_List','unitsTSC','preProcessedDataOutputName','resolvedScaledConcentrationsOutputName','scaledConcentrationsPercentages','concentrationsOutputName','simulatedSignalsOutputName','TotalConcentrationsOutputName','ExportAtEachStep','generatePercentages','checkpoint','start','timeSinceLastCheckpoint','iterationNumber'] diff --git a/UnitTests/IterativeAnalysisConcentrationFinder/_iter_3/LogFile.txt b/UnitTests/IterativeAnalysisConcentrationFinder/_iter_3/LogFile.txt index 5cfa85eb..e5c00e31 100644 --- a/UnitTests/IterativeAnalysisConcentrationFinder/_iter_3/LogFile.txt +++ b/UnitTests/IterativeAnalysisConcentrationFinder/_iter_3/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:31 2020 +Wed Jul 1 01:32:25 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_iter_3.csv'] form = ['xyyy'] @@ -24,5 +24,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.43635 seconds +Run Time 0.34465 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysisConcentrationFinder/_iter_3/UserInput_iter_3.py b/UnitTests/IterativeAnalysisConcentrationFinder/_iter_3/UserInput_iter_3.py index 9b924bfb..62a1bef0 100644 --- a/UnitTests/IterativeAnalysisConcentrationFinder/_iter_3/UserInput_iter_3.py +++ b/UnitTests/IterativeAnalysisConcentrationFinder/_iter_3/UserInput_iter_3.py @@ -110,9 +110,9 @@ TotalConcentrationsOutputName = 'TotalConcentrations.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 7.8739744 -start = 7.3745547 -timeSinceLastCheckpoint = 0.3224027999999999 +checkpoint = 4.3822378 +start = 3.9990634 +timeSinceLastCheckpoint = 0.2857428000000004 iterationNumber = 2 __var_list__ = ['referenceFileNamesList','referenceFormsList','collectedFileName','referencePatternTimeRanges','ionizationDataFileName','iterativeAnalysis','iterationNumber','iterationSuffix','unusedMolecules','oldReferenceFileName','oldCollectedFileName','nextRefFileName','nextExpFileName','preProcessing','dataAnalysis','dataSimulation','grapher','stopAtGraphs','timeRangeLimit','timeRangeStart','timeRangeFinish','specificMolecules','chosenMoleculesNames','specificMassFragments','chosenMassFragments','moleculeLikelihoods','sensitivityValues','linearBaselineCorrectionSemiAutomatic','baselineType','massesToBackgroundCorrect','earlyBaselineTimes','lateBaselineTimes','backgroundMassFragment','backgroundSlopes','backgroundIntercepts','interpolateYorN','marginalChangeRestriction','ignorableDeltaYThreshold','dataLowerBound','dataUpperBound','dataRangeSpecifierYorN','signalOrConcentrationRange','csvFile','moleculesToRestrict','csvFileName','bruteIncrements','permutationNum','maxPermutations','scaleRawDataOption','scaleRawDataFactor','measuredReferenceYorN','referenceFileExistingTuning','referenceFileDesiredTuning','referenceCorrectionCoefficients','referenceCorrectionCoefficients_cov','extractReferencePatternFromDataOption','rpcMoleculesToChange','rpcMoleculesToChangeMF','rpcTimeRanges','minimalReferenceValue','referenceValueThreshold','referenceSignificantFragmentThresholds','lowerBoundThresholdChooser','massesToLowerBoundThresholdFilter','lowerBoundThresholdPercentage','lowerBoundThresholdAbsolute','dataSmootherYorN','dataSmootherChoice','dataSmootherTimeRadius','dataSmootherPointRadius','dataSmootherHeadersToConfineTo','polynomialOrder','rawSignalThresholdMethod','rawSignalThresholdValue','sensitivityThresholdValue','rawSignalThresholdDivider','rawSignalThresholdLimit','rawSignalThresholdLimitPercent','negativeAnalyzerYorN','NegativeAnalyzerTopNContributors','NegativeAnalyzerBaseNumberOfGridIntervals','calculateUncertaintiesInConcentrations','referenceFileUncertainties','collectedFileUncertainties','referenceCorrectionCoefficientsUncertainties','referenceCorrectionCoefficientsIonizationUncertainties','answer','uniqueOrCommon','slsWeighting','slsFinish','slsUniquePositiveConcentrationsOnly','bruteOption','distinguished','fullBrute','SLSUniqueExport','implicitSLScorrection','finalOptimization','concentrationFinder','moleculesTSC_List','TSC_List_Type','moleculeSignalTSC_List','massNumberTSC_List','moleculeConcentrationTSC_List','unitsTSC','preProcessedDataOutputName','resolvedScaledConcentrationsOutputName','scaledConcentrationsPercentages','concentrationsOutputName','simulatedSignalsOutputName','TotalConcentrationsOutputName','ExportAtEachStep','generatePercentages','checkpoint','start','timeSinceLastCheckpoint','iterationNumber'] diff --git a/UnitTests/IterativeAnalysisConcentrationFinder/_iter_4/LogFile.txt b/UnitTests/IterativeAnalysisConcentrationFinder/_iter_4/LogFile.txt index 2026b4c8..a2c7a7f0 100644 --- a/UnitTests/IterativeAnalysisConcentrationFinder/_iter_4/LogFile.txt +++ b/UnitTests/IterativeAnalysisConcentrationFinder/_iter_4/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:32 2020 +Wed Jul 1 01:32:25 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_iter_4.csv'] form = ['xyyy'] @@ -24,5 +24,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.46332 seconds +Run Time 0.33664 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysisConcentrationFinder/_iter_4/UserInput_iter_4.py b/UnitTests/IterativeAnalysisConcentrationFinder/_iter_4/UserInput_iter_4.py index b932e57e..744db520 100644 --- a/UnitTests/IterativeAnalysisConcentrationFinder/_iter_4/UserInput_iter_4.py +++ b/UnitTests/IterativeAnalysisConcentrationFinder/_iter_4/UserInput_iter_4.py @@ -110,9 +110,9 @@ TotalConcentrationsOutputName = 'TotalConcentrations.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 8.4451543 -start = 8.008809 -timeSinceLastCheckpoint = 0.3238911999999985 +checkpoint = 4.8619597 +start = 4.5173059 +timeSinceLastCheckpoint = 0.25366330000000037 iterationNumber = 3 __var_list__ = ['referenceFileNamesList','referenceFormsList','collectedFileName','referencePatternTimeRanges','ionizationDataFileName','iterativeAnalysis','iterationNumber','iterationSuffix','unusedMolecules','oldReferenceFileName','oldCollectedFileName','nextRefFileName','nextExpFileName','preProcessing','dataAnalysis','dataSimulation','grapher','stopAtGraphs','timeRangeLimit','timeRangeStart','timeRangeFinish','specificMolecules','chosenMoleculesNames','specificMassFragments','chosenMassFragments','moleculeLikelihoods','sensitivityValues','linearBaselineCorrectionSemiAutomatic','baselineType','massesToBackgroundCorrect','earlyBaselineTimes','lateBaselineTimes','backgroundMassFragment','backgroundSlopes','backgroundIntercepts','interpolateYorN','marginalChangeRestriction','ignorableDeltaYThreshold','dataLowerBound','dataUpperBound','dataRangeSpecifierYorN','signalOrConcentrationRange','csvFile','moleculesToRestrict','csvFileName','bruteIncrements','permutationNum','maxPermutations','scaleRawDataOption','scaleRawDataFactor','measuredReferenceYorN','referenceFileExistingTuning','referenceFileDesiredTuning','referenceCorrectionCoefficients','referenceCorrectionCoefficients_cov','extractReferencePatternFromDataOption','rpcMoleculesToChange','rpcMoleculesToChangeMF','rpcTimeRanges','minimalReferenceValue','referenceValueThreshold','referenceSignificantFragmentThresholds','lowerBoundThresholdChooser','massesToLowerBoundThresholdFilter','lowerBoundThresholdPercentage','lowerBoundThresholdAbsolute','dataSmootherYorN','dataSmootherChoice','dataSmootherTimeRadius','dataSmootherPointRadius','dataSmootherHeadersToConfineTo','polynomialOrder','rawSignalThresholdMethod','rawSignalThresholdValue','sensitivityThresholdValue','rawSignalThresholdDivider','rawSignalThresholdLimit','rawSignalThresholdLimitPercent','negativeAnalyzerYorN','NegativeAnalyzerTopNContributors','NegativeAnalyzerBaseNumberOfGridIntervals','calculateUncertaintiesInConcentrations','referenceFileUncertainties','collectedFileUncertainties','referenceCorrectionCoefficientsUncertainties','referenceCorrectionCoefficientsIonizationUncertainties','answer','uniqueOrCommon','slsWeighting','slsFinish','slsUniquePositiveConcentrationsOnly','bruteOption','distinguished','fullBrute','SLSUniqueExport','implicitSLScorrection','finalOptimization','concentrationFinder','moleculesTSC_List','TSC_List_Type','moleculeSignalTSC_List','massNumberTSC_List','moleculeConcentrationTSC_List','unitsTSC','preProcessedDataOutputName','resolvedScaledConcentrationsOutputName','scaledConcentrationsPercentages','concentrationsOutputName','simulatedSignalsOutputName','TotalConcentrationsOutputName','ExportAtEachStep','generatePercentages','checkpoint','start','timeSinceLastCheckpoint','iterationNumber'] diff --git a/UnitTests/IterativeAnalysisConcentrationFinder/_iter_5/LogFile.txt b/UnitTests/IterativeAnalysisConcentrationFinder/_iter_5/LogFile.txt index 26e866c1..c5b3d3b9 100644 --- a/UnitTests/IterativeAnalysisConcentrationFinder/_iter_5/LogFile.txt +++ b/UnitTests/IterativeAnalysisConcentrationFinder/_iter_5/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:33 2020 +Wed Jul 1 01:32:25 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_iter_5.csv'] form = ['xyyy'] @@ -24,5 +24,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.44358 seconds +Run Time 0.26149 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysisConcentrationFinder/_iter_5/UserInput_iter_5.py b/UnitTests/IterativeAnalysisConcentrationFinder/_iter_5/UserInput_iter_5.py index 69487458..a673c866 100644 --- a/UnitTests/IterativeAnalysisConcentrationFinder/_iter_5/UserInput_iter_5.py +++ b/UnitTests/IterativeAnalysisConcentrationFinder/_iter_5/UserInput_iter_5.py @@ -110,9 +110,9 @@ TotalConcentrationsOutputName = 'TotalConcentrations.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 9.0672282 -start = 8.6039122 -timeSinceLastCheckpoint = 0.3279791000000003 +checkpoint = 5.3068818 +start = 4.9702459 +timeSinceLastCheckpoint = 0.25928590000000007 iterationNumber = 4 __var_list__ = ['referenceFileNamesList','referenceFormsList','collectedFileName','referencePatternTimeRanges','ionizationDataFileName','iterativeAnalysis','iterationNumber','iterationSuffix','unusedMolecules','oldReferenceFileName','oldCollectedFileName','nextRefFileName','nextExpFileName','preProcessing','dataAnalysis','dataSimulation','grapher','stopAtGraphs','timeRangeLimit','timeRangeStart','timeRangeFinish','specificMolecules','chosenMoleculesNames','specificMassFragments','chosenMassFragments','moleculeLikelihoods','sensitivityValues','linearBaselineCorrectionSemiAutomatic','baselineType','massesToBackgroundCorrect','earlyBaselineTimes','lateBaselineTimes','backgroundMassFragment','backgroundSlopes','backgroundIntercepts','interpolateYorN','marginalChangeRestriction','ignorableDeltaYThreshold','dataLowerBound','dataUpperBound','dataRangeSpecifierYorN','signalOrConcentrationRange','csvFile','moleculesToRestrict','csvFileName','bruteIncrements','permutationNum','maxPermutations','scaleRawDataOption','scaleRawDataFactor','measuredReferenceYorN','referenceFileExistingTuning','referenceFileDesiredTuning','referenceCorrectionCoefficients','referenceCorrectionCoefficients_cov','extractReferencePatternFromDataOption','rpcMoleculesToChange','rpcMoleculesToChangeMF','rpcTimeRanges','minimalReferenceValue','referenceValueThreshold','referenceSignificantFragmentThresholds','lowerBoundThresholdChooser','massesToLowerBoundThresholdFilter','lowerBoundThresholdPercentage','lowerBoundThresholdAbsolute','dataSmootherYorN','dataSmootherChoice','dataSmootherTimeRadius','dataSmootherPointRadius','dataSmootherHeadersToConfineTo','polynomialOrder','rawSignalThresholdMethod','rawSignalThresholdValue','sensitivityThresholdValue','rawSignalThresholdDivider','rawSignalThresholdLimit','rawSignalThresholdLimitPercent','negativeAnalyzerYorN','NegativeAnalyzerTopNContributors','NegativeAnalyzerBaseNumberOfGridIntervals','calculateUncertaintiesInConcentrations','referenceFileUncertainties','collectedFileUncertainties','referenceCorrectionCoefficientsUncertainties','referenceCorrectionCoefficientsIonizationUncertainties','answer','uniqueOrCommon','slsWeighting','slsFinish','slsUniquePositiveConcentrationsOnly','bruteOption','distinguished','fullBrute','SLSUniqueExport','implicitSLScorrection','finalOptimization','concentrationFinder','moleculesTSC_List','TSC_List_Type','moleculeSignalTSC_List','massNumberTSC_List','moleculeConcentrationTSC_List','unitsTSC','preProcessedDataOutputName','resolvedScaledConcentrationsOutputName','scaledConcentrationsPercentages','concentrationsOutputName','simulatedSignalsOutputName','TotalConcentrationsOutputName','ExportAtEachStep','generatePercentages','checkpoint','start','timeSinceLastCheckpoint','iterationNumber'] diff --git a/UnitTests/IterativeAnalysisConcentrationFinder/_iter_6/LogFile.txt b/UnitTests/IterativeAnalysisConcentrationFinder/_iter_6/LogFile.txt index 73ae3b36..22db20bb 100644 --- a/UnitTests/IterativeAnalysisConcentrationFinder/_iter_6/LogFile.txt +++ b/UnitTests/IterativeAnalysisConcentrationFinder/_iter_6/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:33 2020 +Wed Jul 1 01:32:26 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_iter_6.csv'] form = ['xyyy'] @@ -24,5 +24,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.47347 seconds +Run Time 0.27747 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysisConcentrationFinder/_iter_6/UserInput_iter_6.py b/UnitTests/IterativeAnalysisConcentrationFinder/_iter_6/UserInput_iter_6.py index 1a515000..fae85856 100644 --- a/UnitTests/IterativeAnalysisConcentrationFinder/_iter_6/UserInput_iter_6.py +++ b/UnitTests/IterativeAnalysisConcentrationFinder/_iter_6/UserInput_iter_6.py @@ -110,9 +110,9 @@ TotalConcentrationsOutputName = 'TotalConcentrations.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 9.647832 -start = 9.2042556 -timeSinceLastCheckpoint = 0.3281174999999994 +checkpoint = 5.6688512 +start = 5.4073616 +timeSinceLastCheckpoint = 0.1841626000000005 iterationNumber = 5 __var_list__ = ['referenceFileNamesList','referenceFormsList','collectedFileName','referencePatternTimeRanges','ionizationDataFileName','iterativeAnalysis','iterationNumber','iterationSuffix','unusedMolecules','oldReferenceFileName','oldCollectedFileName','nextRefFileName','nextExpFileName','preProcessing','dataAnalysis','dataSimulation','grapher','stopAtGraphs','timeRangeLimit','timeRangeStart','timeRangeFinish','specificMolecules','chosenMoleculesNames','specificMassFragments','chosenMassFragments','moleculeLikelihoods','sensitivityValues','linearBaselineCorrectionSemiAutomatic','baselineType','massesToBackgroundCorrect','earlyBaselineTimes','lateBaselineTimes','backgroundMassFragment','backgroundSlopes','backgroundIntercepts','interpolateYorN','marginalChangeRestriction','ignorableDeltaYThreshold','dataLowerBound','dataUpperBound','dataRangeSpecifierYorN','signalOrConcentrationRange','csvFile','moleculesToRestrict','csvFileName','bruteIncrements','permutationNum','maxPermutations','scaleRawDataOption','scaleRawDataFactor','measuredReferenceYorN','referenceFileExistingTuning','referenceFileDesiredTuning','referenceCorrectionCoefficients','referenceCorrectionCoefficients_cov','extractReferencePatternFromDataOption','rpcMoleculesToChange','rpcMoleculesToChangeMF','rpcTimeRanges','minimalReferenceValue','referenceValueThreshold','referenceSignificantFragmentThresholds','lowerBoundThresholdChooser','massesToLowerBoundThresholdFilter','lowerBoundThresholdPercentage','lowerBoundThresholdAbsolute','dataSmootherYorN','dataSmootherChoice','dataSmootherTimeRadius','dataSmootherPointRadius','dataSmootherHeadersToConfineTo','polynomialOrder','rawSignalThresholdMethod','rawSignalThresholdValue','sensitivityThresholdValue','rawSignalThresholdDivider','rawSignalThresholdLimit','rawSignalThresholdLimitPercent','negativeAnalyzerYorN','NegativeAnalyzerTopNContributors','NegativeAnalyzerBaseNumberOfGridIntervals','calculateUncertaintiesInConcentrations','referenceFileUncertainties','collectedFileUncertainties','referenceCorrectionCoefficientsUncertainties','referenceCorrectionCoefficientsIonizationUncertainties','answer','uniqueOrCommon','slsWeighting','slsFinish','slsUniquePositiveConcentrationsOnly','bruteOption','distinguished','fullBrute','SLSUniqueExport','implicitSLScorrection','finalOptimization','concentrationFinder','moleculesTSC_List','TSC_List_Type','moleculeSignalTSC_List','massNumberTSC_List','moleculeConcentrationTSC_List','unitsTSC','preProcessedDataOutputName','resolvedScaledConcentrationsOutputName','scaledConcentrationsPercentages','concentrationsOutputName','simulatedSignalsOutputName','TotalConcentrationsOutputName','ExportAtEachStep','generatePercentages','checkpoint','start','timeSinceLastCheckpoint','iterationNumber'] diff --git a/UnitTests/IterativeAnalysisConcentrationFinder/_iter_7/LogFile.txt b/UnitTests/IterativeAnalysisConcentrationFinder/_iter_7/LogFile.txt index bf2de2f2..c036eab5 100644 --- a/UnitTests/IterativeAnalysisConcentrationFinder/_iter_7/LogFile.txt +++ b/UnitTests/IterativeAnalysisConcentrationFinder/_iter_7/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:34 2020 +Wed Jul 1 01:32:27 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_iter_7.csv'] form = ['xyyy'] @@ -24,5 +24,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.87445 seconds +Run Time 0.56596 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysisConcentrationFinder/_iter_7/UserInput_iter_7.py b/UnitTests/IterativeAnalysisConcentrationFinder/_iter_7/UserInput_iter_7.py index f5267bd8..93a35442 100644 --- a/UnitTests/IterativeAnalysisConcentrationFinder/_iter_7/UserInput_iter_7.py +++ b/UnitTests/IterativeAnalysisConcentrationFinder/_iter_7/UserInput_iter_7.py @@ -110,9 +110,9 @@ TotalConcentrationsOutputName = 'TotalConcentrations.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 10.2562075 -start = 9.7827393 -timeSinceLastCheckpoint = 0.36078299999999963 +checkpoint = 6.0587655 +start = 5.7812909 +timeSinceLastCheckpoint = 0.19780059999999988 iterationNumber = 6 __var_list__ = ['referenceFileNamesList','referenceFormsList','collectedFileName','referencePatternTimeRanges','ionizationDataFileName','iterativeAnalysis','iterationNumber','iterationSuffix','unusedMolecules','oldReferenceFileName','oldCollectedFileName','nextRefFileName','nextExpFileName','preProcessing','dataAnalysis','dataSimulation','grapher','stopAtGraphs','timeRangeLimit','timeRangeStart','timeRangeFinish','specificMolecules','chosenMoleculesNames','specificMassFragments','chosenMassFragments','moleculeLikelihoods','sensitivityValues','linearBaselineCorrectionSemiAutomatic','baselineType','massesToBackgroundCorrect','earlyBaselineTimes','lateBaselineTimes','backgroundMassFragment','backgroundSlopes','backgroundIntercepts','interpolateYorN','marginalChangeRestriction','ignorableDeltaYThreshold','dataLowerBound','dataUpperBound','dataRangeSpecifierYorN','signalOrConcentrationRange','csvFile','moleculesToRestrict','csvFileName','bruteIncrements','permutationNum','maxPermutations','scaleRawDataOption','scaleRawDataFactor','measuredReferenceYorN','referenceFileExistingTuning','referenceFileDesiredTuning','referenceCorrectionCoefficients','referenceCorrectionCoefficients_cov','extractReferencePatternFromDataOption','rpcMoleculesToChange','rpcMoleculesToChangeMF','rpcTimeRanges','minimalReferenceValue','referenceValueThreshold','referenceSignificantFragmentThresholds','lowerBoundThresholdChooser','massesToLowerBoundThresholdFilter','lowerBoundThresholdPercentage','lowerBoundThresholdAbsolute','dataSmootherYorN','dataSmootherChoice','dataSmootherTimeRadius','dataSmootherPointRadius','dataSmootherHeadersToConfineTo','polynomialOrder','rawSignalThresholdMethod','rawSignalThresholdValue','sensitivityThresholdValue','rawSignalThresholdDivider','rawSignalThresholdLimit','rawSignalThresholdLimitPercent','negativeAnalyzerYorN','NegativeAnalyzerTopNContributors','NegativeAnalyzerBaseNumberOfGridIntervals','calculateUncertaintiesInConcentrations','referenceFileUncertainties','collectedFileUncertainties','referenceCorrectionCoefficientsUncertainties','referenceCorrectionCoefficientsIonizationUncertainties','answer','uniqueOrCommon','slsWeighting','slsFinish','slsUniquePositiveConcentrationsOnly','bruteOption','distinguished','fullBrute','SLSUniqueExport','implicitSLScorrection','finalOptimization','concentrationFinder','moleculesTSC_List','TSC_List_Type','moleculeSignalTSC_List','massNumberTSC_List','moleculeConcentrationTSC_List','unitsTSC','preProcessedDataOutputName','resolvedScaledConcentrationsOutputName','scaledConcentrationsPercentages','concentrationsOutputName','simulatedSignalsOutputName','TotalConcentrationsOutputName','ExportAtEachStep','generatePercentages','checkpoint','start','timeSinceLastCheckpoint','iterationNumber'] diff --git a/UnitTests/IterativeAnalysisConcentrationFinder/_iter_8/UserInput_iter_8.py b/UnitTests/IterativeAnalysisConcentrationFinder/_iter_8/UserInput_iter_8.py index 50f2b063..16ff43d8 100644 --- a/UnitTests/IterativeAnalysisConcentrationFinder/_iter_8/UserInput_iter_8.py +++ b/UnitTests/IterativeAnalysisConcentrationFinder/_iter_8/UserInput_iter_8.py @@ -110,9 +110,9 @@ TotalConcentrationsOutputName = 'TotalConcentrations.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 11.2702919 -start = 10.3958421 -timeSinceLastCheckpoint = 0.7504187000000009 +checkpoint = 6.7396079 +start = 6.1736507 +timeSinceLastCheckpoint = 0.47812819999999956 iterationNumber = 7 __var_list__ = ['referenceFileNamesList','referenceFormsList','collectedFileName','referencePatternTimeRanges','ionizationDataFileName','iterativeAnalysis','iterationNumber','iterationSuffix','unusedMolecules','oldReferenceFileName','oldCollectedFileName','nextRefFileName','nextExpFileName','preProcessing','dataAnalysis','dataSimulation','grapher','stopAtGraphs','timeRangeLimit','timeRangeStart','timeRangeFinish','specificMolecules','chosenMoleculesNames','specificMassFragments','chosenMassFragments','moleculeLikelihoods','sensitivityValues','linearBaselineCorrectionSemiAutomatic','baselineType','massesToBackgroundCorrect','earlyBaselineTimes','lateBaselineTimes','backgroundMassFragment','backgroundSlopes','backgroundIntercepts','interpolateYorN','marginalChangeRestriction','ignorableDeltaYThreshold','dataLowerBound','dataUpperBound','dataRangeSpecifierYorN','signalOrConcentrationRange','csvFile','moleculesToRestrict','csvFileName','bruteIncrements','permutationNum','maxPermutations','scaleRawDataOption','scaleRawDataFactor','measuredReferenceYorN','referenceFileExistingTuning','referenceFileDesiredTuning','referenceCorrectionCoefficients','referenceCorrectionCoefficients_cov','extractReferencePatternFromDataOption','rpcMoleculesToChange','rpcMoleculesToChangeMF','rpcTimeRanges','minimalReferenceValue','referenceValueThreshold','referenceSignificantFragmentThresholds','lowerBoundThresholdChooser','massesToLowerBoundThresholdFilter','lowerBoundThresholdPercentage','lowerBoundThresholdAbsolute','dataSmootherYorN','dataSmootherChoice','dataSmootherTimeRadius','dataSmootherPointRadius','dataSmootherHeadersToConfineTo','polynomialOrder','rawSignalThresholdMethod','rawSignalThresholdValue','sensitivityThresholdValue','rawSignalThresholdDivider','rawSignalThresholdLimit','rawSignalThresholdLimitPercent','negativeAnalyzerYorN','NegativeAnalyzerTopNContributors','NegativeAnalyzerBaseNumberOfGridIntervals','calculateUncertaintiesInConcentrations','referenceFileUncertainties','collectedFileUncertainties','referenceCorrectionCoefficientsUncertainties','referenceCorrectionCoefficientsIonizationUncertainties','answer','uniqueOrCommon','slsWeighting','slsFinish','slsUniquePositiveConcentrationsOnly','bruteOption','distinguished','fullBrute','SLSUniqueExport','implicitSLScorrection','finalOptimization','concentrationFinder','moleculesTSC_List','TSC_List_Type','moleculeSignalTSC_List','massNumberTSC_List','moleculeConcentrationTSC_List','unitsTSC','preProcessedDataOutputName','resolvedScaledConcentrationsOutputName','scaledConcentrationsPercentages','concentrationsOutputName','simulatedSignalsOutputName','TotalConcentrationsOutputName','ExportAtEachStep','generatePercentages','checkpoint','start','timeSinceLastCheckpoint','iterationNumber'] \ No newline at end of file diff --git a/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/LogFile.txt b/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/LogFile.txt index c7ce6750..777242e5 100644 --- a/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/LogFile.txt +++ b/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:40 2020 +Wed Jul 1 01:32:30 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2.csv', 'AcetaldehydeNISTRefMixed2Edit.csv'] form = ['xyyy', 'xyyy'] @@ -21,5 +21,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 2.81233 seconds +Run Time 1.75426 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_1/LogFile.txt b/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_1/LogFile.txt index d32ea6e5..37abaeb5 100644 --- a/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_1/LogFile.txt +++ b/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_1/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:40 2020 +Wed Jul 1 01:32:30 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_iter_1.csv', 'AcetaldehydeNISTRefMixed2Edit_iter_1.csv'] form = ['xyyy', 'xyyy'] @@ -23,5 +23,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.51645 seconds +Run Time 0.38534 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_1/UserInput_iter_1.py b/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_1/UserInput_iter_1.py index 5445dc39..19e786af 100644 --- a/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_1/UserInput_iter_1.py +++ b/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_1/UserInput_iter_1.py @@ -110,8 +110,8 @@ TotalConcentrationsOutputName = 'TotalConcentrations.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 4.9540839 -start = 4.9540829 +checkpoint = 2.9797746 +start = 2.9797743 timeSinceLastCheckpoint = '' iterationNumber = 1 diff --git a/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_2/LogFile.txt b/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_2/LogFile.txt index 0f18f1db..6ae0d36b 100644 --- a/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_2/LogFile.txt +++ b/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_2/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:41 2020 +Wed Jul 1 01:32:31 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_iter_2.csv', 'AcetaldehydeNISTRefMixed2Edit_iter_2.csv'] form = ['xyyy', 'xyyy'] @@ -18,5 +18,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.61397 seconds +Run Time 0.40650 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_2/UserInput_iter_2.py b/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_2/UserInput_iter_2.py index 47d2f42c..4a144b62 100644 --- a/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_2/UserInput_iter_2.py +++ b/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_2/UserInput_iter_2.py @@ -110,9 +110,9 @@ TotalConcentrationsOutputName = 'TotalConcentrations.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 5.4705316 -start = 4.9540829 -timeSinceLastCheckpoint = 0.28587839999999964 +checkpoint = 3.3651131 +start = 2.9797743 +timeSinceLastCheckpoint = 0.23354870000000005 iterationNumber = 1 __var_list__ = ['referenceFileNamesList','referenceFormsList','collectedFileName','referencePatternTimeRanges','ionizationDataFileName','iterativeAnalysis','iterationNumber','iterationSuffix','unusedMolecules','oldReferenceFileName','oldCollectedFileName','nextRefFileName','nextExpFileName','preProcessing','dataAnalysis','dataSimulation','grapher','stopAtGraphs','timeRangeLimit','timeRangeStart','timeRangeFinish','specificMolecules','chosenMoleculesNames','specificMassFragments','chosenMassFragments','moleculeLikelihoods','sensitivityValues','linearBaselineCorrectionSemiAutomatic','baselineType','massesToBackgroundCorrect','earlyBaselineTimes','lateBaselineTimes','backgroundMassFragment','backgroundSlopes','backgroundIntercepts','interpolateYorN','marginalChangeRestriction','ignorableDeltaYThreshold','dataLowerBound','dataUpperBound','dataRangeSpecifierYorN','signalOrConcentrationRange','csvFile','moleculesToRestrict','csvFileName','bruteIncrements','permutationNum','maxPermutations','scaleRawDataOption','scaleRawDataFactor','measuredReferenceYorN','referenceFileExistingTuning','referenceFileDesiredTuning','referenceCorrectionCoefficients','referenceCorrectionCoefficients_cov','extractReferencePatternFromDataOption','rpcMoleculesToChange','rpcMoleculesToChangeMF','rpcTimeRanges','minimalReferenceValue','referenceValueThreshold','referenceSignificantFragmentThresholds','lowerBoundThresholdChooser','massesToLowerBoundThresholdFilter','lowerBoundThresholdPercentage','lowerBoundThresholdAbsolute','dataSmootherYorN','dataSmootherChoice','dataSmootherTimeRadius','dataSmootherPointRadius','dataSmootherHeadersToConfineTo','polynomialOrder','rawSignalThresholdMethod','rawSignalThresholdValue','sensitivityThresholdValue','rawSignalThresholdDivider','rawSignalThresholdLimit','rawSignalThresholdLimitPercent','negativeAnalyzerYorN','NegativeAnalyzerTopNContributors','NegativeAnalyzerBaseNumberOfGridIntervals','calculateUncertaintiesInConcentrations','referenceFileUncertainties','collectedFileUncertainties','referenceCorrectionCoefficientsUncertainties','referenceCorrectionCoefficientsIonizationUncertainties','answer','uniqueOrCommon','slsWeighting','slsFinish','slsUniquePositiveConcentrationsOnly','bruteOption','distinguished','fullBrute','SLSUniqueExport','implicitSLScorrection','finalOptimization','concentrationFinder','moleculesTSC_List','TSC_List_Type','moleculeSignalTSC_List','massNumberTSC_List','moleculeConcentrationTSC_List','unitsTSC','preProcessedDataOutputName','resolvedScaledConcentrationsOutputName','scaledConcentrationsPercentages','concentrationsOutputName','simulatedSignalsOutputName','TotalConcentrationsOutputName','ExportAtEachStep','generatePercentages','checkpoint','start','timeSinceLastCheckpoint','iterationNumber'] diff --git a/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_3/LogFile.txt b/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_3/LogFile.txt index 4648f8c5..2afaa789 100644 --- a/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_3/LogFile.txt +++ b/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_3/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:42 2020 +Wed Jul 1 01:32:31 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_iter_3.csv', 'AcetaldehydeNISTRefMixed2Edit_iter_3.csv'] form = ['xyyy', 'xyyy'] @@ -18,5 +18,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.48851 seconds +Run Time 0.30653 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_3/UserInput_iter_3.py b/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_3/UserInput_iter_3.py index c72a68bf..46788d07 100644 --- a/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_3/UserInput_iter_3.py +++ b/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_3/UserInput_iter_3.py @@ -110,9 +110,9 @@ TotalConcentrationsOutputName = 'TotalConcentrations.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 6.2459911 -start = 5.6320165 -timeSinceLastCheckpoint = 0.4284638000000003 +checkpoint = 3.8712112 +start = 3.464711 +timeSinceLastCheckpoint = 0.30124830000000014 iterationNumber = 2 __var_list__ = ['referenceFileNamesList','referenceFormsList','collectedFileName','referencePatternTimeRanges','ionizationDataFileName','iterativeAnalysis','iterationNumber','iterationSuffix','unusedMolecules','oldReferenceFileName','oldCollectedFileName','nextRefFileName','nextExpFileName','preProcessing','dataAnalysis','dataSimulation','grapher','stopAtGraphs','timeRangeLimit','timeRangeStart','timeRangeFinish','specificMolecules','chosenMoleculesNames','specificMassFragments','chosenMassFragments','moleculeLikelihoods','sensitivityValues','linearBaselineCorrectionSemiAutomatic','baselineType','massesToBackgroundCorrect','earlyBaselineTimes','lateBaselineTimes','backgroundMassFragment','backgroundSlopes','backgroundIntercepts','interpolateYorN','marginalChangeRestriction','ignorableDeltaYThreshold','dataLowerBound','dataUpperBound','dataRangeSpecifierYorN','signalOrConcentrationRange','csvFile','moleculesToRestrict','csvFileName','bruteIncrements','permutationNum','maxPermutations','scaleRawDataOption','scaleRawDataFactor','measuredReferenceYorN','referenceFileExistingTuning','referenceFileDesiredTuning','referenceCorrectionCoefficients','referenceCorrectionCoefficients_cov','extractReferencePatternFromDataOption','rpcMoleculesToChange','rpcMoleculesToChangeMF','rpcTimeRanges','minimalReferenceValue','referenceValueThreshold','referenceSignificantFragmentThresholds','lowerBoundThresholdChooser','massesToLowerBoundThresholdFilter','lowerBoundThresholdPercentage','lowerBoundThresholdAbsolute','dataSmootherYorN','dataSmootherChoice','dataSmootherTimeRadius','dataSmootherPointRadius','dataSmootherHeadersToConfineTo','polynomialOrder','rawSignalThresholdMethod','rawSignalThresholdValue','sensitivityThresholdValue','rawSignalThresholdDivider','rawSignalThresholdLimit','rawSignalThresholdLimitPercent','negativeAnalyzerYorN','NegativeAnalyzerTopNContributors','NegativeAnalyzerBaseNumberOfGridIntervals','calculateUncertaintiesInConcentrations','referenceFileUncertainties','collectedFileUncertainties','referenceCorrectionCoefficientsUncertainties','referenceCorrectionCoefficientsIonizationUncertainties','answer','uniqueOrCommon','slsWeighting','slsFinish','slsUniquePositiveConcentrationsOnly','bruteOption','distinguished','fullBrute','SLSUniqueExport','implicitSLScorrection','finalOptimization','concentrationFinder','moleculesTSC_List','TSC_List_Type','moleculeSignalTSC_List','massNumberTSC_List','moleculeConcentrationTSC_List','unitsTSC','preProcessedDataOutputName','resolvedScaledConcentrationsOutputName','scaledConcentrationsPercentages','concentrationsOutputName','simulatedSignalsOutputName','TotalConcentrationsOutputName','ExportAtEachStep','generatePercentages','checkpoint','start','timeSinceLastCheckpoint','iterationNumber'] diff --git a/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_4/LogFile.txt b/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_4/LogFile.txt index b9547337..2c7e314e 100644 --- a/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_4/LogFile.txt +++ b/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_4/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:42 2020 +Wed Jul 1 01:32:32 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_iter_4.csv', 'AcetaldehydeNISTRefMixed2Edit_iter_4.csv'] form = ['xyyy', 'xyyy'] @@ -18,5 +18,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.47862 seconds +Run Time 0.35887 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_4/UserInput_iter_4.py b/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_4/UserInput_iter_4.py index 73a4227b..047afb54 100644 --- a/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_4/UserInput_iter_4.py +++ b/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_4/UserInput_iter_4.py @@ -110,9 +110,9 @@ TotalConcentrationsOutputName = 'TotalConcentrations.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 6.9414572 -start = 6.4529431 -timeSinceLastCheckpoint = 0.3125334999999998 +checkpoint = 4.2736097 +start = 3.9670827 +timeSinceLastCheckpoint = 0.20584899999999973 iterationNumber = 3 __var_list__ = ['referenceFileNamesList','referenceFormsList','collectedFileName','referencePatternTimeRanges','ionizationDataFileName','iterativeAnalysis','iterationNumber','iterationSuffix','unusedMolecules','oldReferenceFileName','oldCollectedFileName','nextRefFileName','nextExpFileName','preProcessing','dataAnalysis','dataSimulation','grapher','stopAtGraphs','timeRangeLimit','timeRangeStart','timeRangeFinish','specificMolecules','chosenMoleculesNames','specificMassFragments','chosenMassFragments','moleculeLikelihoods','sensitivityValues','linearBaselineCorrectionSemiAutomatic','baselineType','massesToBackgroundCorrect','earlyBaselineTimes','lateBaselineTimes','backgroundMassFragment','backgroundSlopes','backgroundIntercepts','interpolateYorN','marginalChangeRestriction','ignorableDeltaYThreshold','dataLowerBound','dataUpperBound','dataRangeSpecifierYorN','signalOrConcentrationRange','csvFile','moleculesToRestrict','csvFileName','bruteIncrements','permutationNum','maxPermutations','scaleRawDataOption','scaleRawDataFactor','measuredReferenceYorN','referenceFileExistingTuning','referenceFileDesiredTuning','referenceCorrectionCoefficients','referenceCorrectionCoefficients_cov','extractReferencePatternFromDataOption','rpcMoleculesToChange','rpcMoleculesToChangeMF','rpcTimeRanges','minimalReferenceValue','referenceValueThreshold','referenceSignificantFragmentThresholds','lowerBoundThresholdChooser','massesToLowerBoundThresholdFilter','lowerBoundThresholdPercentage','lowerBoundThresholdAbsolute','dataSmootherYorN','dataSmootherChoice','dataSmootherTimeRadius','dataSmootherPointRadius','dataSmootherHeadersToConfineTo','polynomialOrder','rawSignalThresholdMethod','rawSignalThresholdValue','sensitivityThresholdValue','rawSignalThresholdDivider','rawSignalThresholdLimit','rawSignalThresholdLimitPercent','negativeAnalyzerYorN','NegativeAnalyzerTopNContributors','NegativeAnalyzerBaseNumberOfGridIntervals','calculateUncertaintiesInConcentrations','referenceFileUncertainties','collectedFileUncertainties','referenceCorrectionCoefficientsUncertainties','referenceCorrectionCoefficientsIonizationUncertainties','answer','uniqueOrCommon','slsWeighting','slsFinish','slsUniquePositiveConcentrationsOnly','bruteOption','distinguished','fullBrute','SLSUniqueExport','implicitSLScorrection','finalOptimization','concentrationFinder','moleculesTSC_List','TSC_List_Type','moleculeSignalTSC_List','massNumberTSC_List','moleculeConcentrationTSC_List','unitsTSC','preProcessedDataOutputName','resolvedScaledConcentrationsOutputName','scaledConcentrationsPercentages','concentrationsOutputName','simulatedSignalsOutputName','TotalConcentrationsOutputName','ExportAtEachStep','generatePercentages','checkpoint','start','timeSinceLastCheckpoint','iterationNumber'] diff --git a/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_5/LogFile.txt b/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_5/LogFile.txt index f174856e..8f1fbaac 100644 --- a/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_5/LogFile.txt +++ b/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_5/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:43 2020 +Wed Jul 1 01:32:32 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_iter_5.csv', 'AcetaldehydeNISTRefMixed2Edit_iter_5.csv'] form = ['xyyy', 'xyyy'] @@ -18,5 +18,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.51205 seconds +Run Time 0.33640 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_5/UserInput_iter_5.py b/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_5/UserInput_iter_5.py index 6d949b78..a0d1ec13 100644 --- a/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_5/UserInput_iter_5.py +++ b/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_5/UserInput_iter_5.py @@ -110,9 +110,9 @@ TotalConcentrationsOutputName = 'TotalConcentrations.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 7.5651154 -start = 7.0864977 -timeSinceLastCheckpoint = 0.3003203000000001 +checkpoint = 4.776105 +start = 4.4172352 +timeSinceLastCheckpoint = 0.2334189999999996 iterationNumber = 4 __var_list__ = ['referenceFileNamesList','referenceFormsList','collectedFileName','referencePatternTimeRanges','ionizationDataFileName','iterativeAnalysis','iterationNumber','iterationSuffix','unusedMolecules','oldReferenceFileName','oldCollectedFileName','nextRefFileName','nextExpFileName','preProcessing','dataAnalysis','dataSimulation','grapher','stopAtGraphs','timeRangeLimit','timeRangeStart','timeRangeFinish','specificMolecules','chosenMoleculesNames','specificMassFragments','chosenMassFragments','moleculeLikelihoods','sensitivityValues','linearBaselineCorrectionSemiAutomatic','baselineType','massesToBackgroundCorrect','earlyBaselineTimes','lateBaselineTimes','backgroundMassFragment','backgroundSlopes','backgroundIntercepts','interpolateYorN','marginalChangeRestriction','ignorableDeltaYThreshold','dataLowerBound','dataUpperBound','dataRangeSpecifierYorN','signalOrConcentrationRange','csvFile','moleculesToRestrict','csvFileName','bruteIncrements','permutationNum','maxPermutations','scaleRawDataOption','scaleRawDataFactor','measuredReferenceYorN','referenceFileExistingTuning','referenceFileDesiredTuning','referenceCorrectionCoefficients','referenceCorrectionCoefficients_cov','extractReferencePatternFromDataOption','rpcMoleculesToChange','rpcMoleculesToChangeMF','rpcTimeRanges','minimalReferenceValue','referenceValueThreshold','referenceSignificantFragmentThresholds','lowerBoundThresholdChooser','massesToLowerBoundThresholdFilter','lowerBoundThresholdPercentage','lowerBoundThresholdAbsolute','dataSmootherYorN','dataSmootherChoice','dataSmootherTimeRadius','dataSmootherPointRadius','dataSmootherHeadersToConfineTo','polynomialOrder','rawSignalThresholdMethod','rawSignalThresholdValue','sensitivityThresholdValue','rawSignalThresholdDivider','rawSignalThresholdLimit','rawSignalThresholdLimitPercent','negativeAnalyzerYorN','NegativeAnalyzerTopNContributors','NegativeAnalyzerBaseNumberOfGridIntervals','calculateUncertaintiesInConcentrations','referenceFileUncertainties','collectedFileUncertainties','referenceCorrectionCoefficientsUncertainties','referenceCorrectionCoefficientsIonizationUncertainties','answer','uniqueOrCommon','slsWeighting','slsFinish','slsUniquePositiveConcentrationsOnly','bruteOption','distinguished','fullBrute','SLSUniqueExport','implicitSLScorrection','finalOptimization','concentrationFinder','moleculesTSC_List','TSC_List_Type','moleculeSignalTSC_List','massNumberTSC_List','moleculeConcentrationTSC_List','unitsTSC','preProcessedDataOutputName','resolvedScaledConcentrationsOutputName','scaledConcentrationsPercentages','concentrationsOutputName','simulatedSignalsOutputName','TotalConcentrationsOutputName','ExportAtEachStep','generatePercentages','checkpoint','start','timeSinceLastCheckpoint','iterationNumber'] diff --git a/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_6/LogFile.txt b/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_6/LogFile.txt index 18972016..f368a9e9 100644 --- a/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_6/LogFile.txt +++ b/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_6/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:44 2020 +Wed Jul 1 01:32:33 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_iter_6.csv', 'AcetaldehydeNISTRefMixed2Edit_iter_6.csv'] form = ['xyyy', 'xyyy'] @@ -18,5 +18,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.49176 seconds +Run Time 0.43715 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_6/UserInput_iter_6.py b/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_6/UserInput_iter_6.py index abe14756..36c082d7 100644 --- a/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_6/UserInput_iter_6.py +++ b/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_6/UserInput_iter_6.py @@ -110,9 +110,9 @@ TotalConcentrationsOutputName = 'TotalConcentrations.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 8.2582327 -start = 7.7461802 -timeSinceLastCheckpoint = 0.3517031000000008 +checkpoint = 5.2080129 +start = 4.8716121 +timeSinceLastCheckpoint = 0.2422709000000003 iterationNumber = 5 __var_list__ = ['referenceFileNamesList','referenceFormsList','collectedFileName','referencePatternTimeRanges','ionizationDataFileName','iterativeAnalysis','iterationNumber','iterationSuffix','unusedMolecules','oldReferenceFileName','oldCollectedFileName','nextRefFileName','nextExpFileName','preProcessing','dataAnalysis','dataSimulation','grapher','stopAtGraphs','timeRangeLimit','timeRangeStart','timeRangeFinish','specificMolecules','chosenMoleculesNames','specificMassFragments','chosenMassFragments','moleculeLikelihoods','sensitivityValues','linearBaselineCorrectionSemiAutomatic','baselineType','massesToBackgroundCorrect','earlyBaselineTimes','lateBaselineTimes','backgroundMassFragment','backgroundSlopes','backgroundIntercepts','interpolateYorN','marginalChangeRestriction','ignorableDeltaYThreshold','dataLowerBound','dataUpperBound','dataRangeSpecifierYorN','signalOrConcentrationRange','csvFile','moleculesToRestrict','csvFileName','bruteIncrements','permutationNum','maxPermutations','scaleRawDataOption','scaleRawDataFactor','measuredReferenceYorN','referenceFileExistingTuning','referenceFileDesiredTuning','referenceCorrectionCoefficients','referenceCorrectionCoefficients_cov','extractReferencePatternFromDataOption','rpcMoleculesToChange','rpcMoleculesToChangeMF','rpcTimeRanges','minimalReferenceValue','referenceValueThreshold','referenceSignificantFragmentThresholds','lowerBoundThresholdChooser','massesToLowerBoundThresholdFilter','lowerBoundThresholdPercentage','lowerBoundThresholdAbsolute','dataSmootherYorN','dataSmootherChoice','dataSmootherTimeRadius','dataSmootherPointRadius','dataSmootherHeadersToConfineTo','polynomialOrder','rawSignalThresholdMethod','rawSignalThresholdValue','sensitivityThresholdValue','rawSignalThresholdDivider','rawSignalThresholdLimit','rawSignalThresholdLimitPercent','negativeAnalyzerYorN','NegativeAnalyzerTopNContributors','NegativeAnalyzerBaseNumberOfGridIntervals','calculateUncertaintiesInConcentrations','referenceFileUncertainties','collectedFileUncertainties','referenceCorrectionCoefficientsUncertainties','referenceCorrectionCoefficientsIonizationUncertainties','answer','uniqueOrCommon','slsWeighting','slsFinish','slsUniquePositiveConcentrationsOnly','bruteOption','distinguished','fullBrute','SLSUniqueExport','implicitSLScorrection','finalOptimization','concentrationFinder','moleculesTSC_List','TSC_List_Type','moleculeSignalTSC_List','massNumberTSC_List','moleculeConcentrationTSC_List','unitsTSC','preProcessedDataOutputName','resolvedScaledConcentrationsOutputName','scaledConcentrationsPercentages','concentrationsOutputName','simulatedSignalsOutputName','TotalConcentrationsOutputName','ExportAtEachStep','generatePercentages','checkpoint','start','timeSinceLastCheckpoint','iterationNumber'] diff --git a/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_7/LogFile.txt b/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_7/LogFile.txt index 1f8ba749..2373d08b 100644 --- a/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_7/LogFile.txt +++ b/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_7/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:45 2020 +Wed Jul 1 01:32:34 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_iter_7.csv', 'AcetaldehydeNISTRefMixed2Edit_iter_7.csv'] form = ['xyyy', 'xyyy'] @@ -18,5 +18,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.95115 seconds +Run Time 0.83963 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_7/UserInput_iter_7.py b/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_7/UserInput_iter_7.py index ba733806..c1a83d9c 100644 --- a/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_7/UserInput_iter_7.py +++ b/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_7/UserInput_iter_7.py @@ -110,9 +110,9 @@ TotalConcentrationsOutputName = 'TotalConcentrations.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 8.9331289 -start = 8.4413736 -timeSinceLastCheckpoint = 0.3402276000000004 +checkpoint = 5.7956666 +start = 5.3585214 +timeSinceLastCheckpoint = 0.2842260999999997 iterationNumber = 6 __var_list__ = ['referenceFileNamesList','referenceFormsList','collectedFileName','referencePatternTimeRanges','ionizationDataFileName','iterativeAnalysis','iterationNumber','iterationSuffix','unusedMolecules','oldReferenceFileName','oldCollectedFileName','nextRefFileName','nextExpFileName','preProcessing','dataAnalysis','dataSimulation','grapher','stopAtGraphs','timeRangeLimit','timeRangeStart','timeRangeFinish','specificMolecules','chosenMoleculesNames','specificMassFragments','chosenMassFragments','moleculeLikelihoods','sensitivityValues','linearBaselineCorrectionSemiAutomatic','baselineType','massesToBackgroundCorrect','earlyBaselineTimes','lateBaselineTimes','backgroundMassFragment','backgroundSlopes','backgroundIntercepts','interpolateYorN','marginalChangeRestriction','ignorableDeltaYThreshold','dataLowerBound','dataUpperBound','dataRangeSpecifierYorN','signalOrConcentrationRange','csvFile','moleculesToRestrict','csvFileName','bruteIncrements','permutationNum','maxPermutations','scaleRawDataOption','scaleRawDataFactor','measuredReferenceYorN','referenceFileExistingTuning','referenceFileDesiredTuning','referenceCorrectionCoefficients','referenceCorrectionCoefficients_cov','extractReferencePatternFromDataOption','rpcMoleculesToChange','rpcMoleculesToChangeMF','rpcTimeRanges','minimalReferenceValue','referenceValueThreshold','referenceSignificantFragmentThresholds','lowerBoundThresholdChooser','massesToLowerBoundThresholdFilter','lowerBoundThresholdPercentage','lowerBoundThresholdAbsolute','dataSmootherYorN','dataSmootherChoice','dataSmootherTimeRadius','dataSmootherPointRadius','dataSmootherHeadersToConfineTo','polynomialOrder','rawSignalThresholdMethod','rawSignalThresholdValue','sensitivityThresholdValue','rawSignalThresholdDivider','rawSignalThresholdLimit','rawSignalThresholdLimitPercent','negativeAnalyzerYorN','NegativeAnalyzerTopNContributors','NegativeAnalyzerBaseNumberOfGridIntervals','calculateUncertaintiesInConcentrations','referenceFileUncertainties','collectedFileUncertainties','referenceCorrectionCoefficientsUncertainties','referenceCorrectionCoefficientsIonizationUncertainties','answer','uniqueOrCommon','slsWeighting','slsFinish','slsUniquePositiveConcentrationsOnly','bruteOption','distinguished','fullBrute','SLSUniqueExport','implicitSLScorrection','finalOptimization','concentrationFinder','moleculesTSC_List','TSC_List_Type','moleculeSignalTSC_List','massNumberTSC_List','moleculeConcentrationTSC_List','unitsTSC','preProcessedDataOutputName','resolvedScaledConcentrationsOutputName','scaledConcentrationsPercentages','concentrationsOutputName','simulatedSignalsOutputName','TotalConcentrationsOutputName','ExportAtEachStep','generatePercentages','checkpoint','start','timeSinceLastCheckpoint','iterationNumber'] diff --git a/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_8/UserInput_iter_8.py b/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_8/UserInput_iter_8.py index 0f27653e..35f2cd42 100644 --- a/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_8/UserInput_iter_8.py +++ b/UnitTests/IterativeAnalysisInterpolatingMultipleReferencePatterns/_iter_8/UserInput_iter_8.py @@ -110,9 +110,9 @@ TotalConcentrationsOutputName = 'TotalConcentrations.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 10.0627767 -start = 9.1116237 -timeSinceLastCheckpoint = 0.7508035999999993 +checkpoint = 6.7782477 +start = 5.9386127 +timeSinceLastCheckpoint = 0.6914842999999999 iterationNumber = 7 __var_list__ = ['referenceFileNamesList','referenceFormsList','collectedFileName','referencePatternTimeRanges','ionizationDataFileName','iterativeAnalysis','iterationNumber','iterationSuffix','unusedMolecules','oldReferenceFileName','oldCollectedFileName','nextRefFileName','nextExpFileName','preProcessing','dataAnalysis','dataSimulation','grapher','stopAtGraphs','timeRangeLimit','timeRangeStart','timeRangeFinish','specificMolecules','chosenMoleculesNames','specificMassFragments','chosenMassFragments','moleculeLikelihoods','sensitivityValues','linearBaselineCorrectionSemiAutomatic','baselineType','massesToBackgroundCorrect','earlyBaselineTimes','lateBaselineTimes','backgroundMassFragment','backgroundSlopes','backgroundIntercepts','interpolateYorN','marginalChangeRestriction','ignorableDeltaYThreshold','dataLowerBound','dataUpperBound','dataRangeSpecifierYorN','signalOrConcentrationRange','csvFile','moleculesToRestrict','csvFileName','bruteIncrements','permutationNum','maxPermutations','scaleRawDataOption','scaleRawDataFactor','measuredReferenceYorN','referenceFileExistingTuning','referenceFileDesiredTuning','referenceCorrectionCoefficients','referenceCorrectionCoefficients_cov','extractReferencePatternFromDataOption','rpcMoleculesToChange','rpcMoleculesToChangeMF','rpcTimeRanges','minimalReferenceValue','referenceValueThreshold','referenceSignificantFragmentThresholds','lowerBoundThresholdChooser','massesToLowerBoundThresholdFilter','lowerBoundThresholdPercentage','lowerBoundThresholdAbsolute','dataSmootherYorN','dataSmootherChoice','dataSmootherTimeRadius','dataSmootherPointRadius','dataSmootherHeadersToConfineTo','polynomialOrder','rawSignalThresholdMethod','rawSignalThresholdValue','sensitivityThresholdValue','rawSignalThresholdDivider','rawSignalThresholdLimit','rawSignalThresholdLimitPercent','negativeAnalyzerYorN','NegativeAnalyzerTopNContributors','NegativeAnalyzerBaseNumberOfGridIntervals','calculateUncertaintiesInConcentrations','referenceFileUncertainties','collectedFileUncertainties','referenceCorrectionCoefficientsUncertainties','referenceCorrectionCoefficientsIonizationUncertainties','answer','uniqueOrCommon','slsWeighting','slsFinish','slsUniquePositiveConcentrationsOnly','bruteOption','distinguished','fullBrute','SLSUniqueExport','implicitSLScorrection','finalOptimization','concentrationFinder','moleculesTSC_List','TSC_List_Type','moleculeSignalTSC_List','massNumberTSC_List','moleculeConcentrationTSC_List','unitsTSC','preProcessedDataOutputName','resolvedScaledConcentrationsOutputName','scaledConcentrationsPercentages','concentrationsOutputName','simulatedSignalsOutputName','TotalConcentrationsOutputName','ExportAtEachStep','generatePercentages','checkpoint','start','timeSinceLastCheckpoint','iterationNumber'] \ No newline at end of file diff --git a/UnitTests/IterativeAnalysisMultipleReferencePatterns/LogFile.txt b/UnitTests/IterativeAnalysisMultipleReferencePatterns/LogFile.txt index 36372a3b..36d63107 100644 --- a/UnitTests/IterativeAnalysisMultipleReferencePatterns/LogFile.txt +++ b/UnitTests/IterativeAnalysisMultipleReferencePatterns/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:50 2020 +Wed Jul 1 01:32:39 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2.csv', 'AcetaldehydeNISTRefMixed2Edit.csv'] form = ['xyyy', 'xyyy'] @@ -21,5 +21,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 2.40417 seconds +Run Time 2.38584 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_1/LogFile.txt b/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_1/LogFile.txt index a9ef6b1d..bfaa0b5a 100644 --- a/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_1/LogFile.txt +++ b/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_1/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:50 2020 +Wed Jul 1 01:32:39 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_iter_1.csv', 'AcetaldehydeNISTRefMixed2Edit_iter_1.csv'] form = ['xyyy', 'xyyy'] @@ -23,5 +23,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.52934 seconds +Run Time 0.53571 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_1/UserInput_iter_1.py b/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_1/UserInput_iter_1.py index 4993b15f..7d06eedd 100644 --- a/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_1/UserInput_iter_1.py +++ b/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_1/UserInput_iter_1.py @@ -110,8 +110,8 @@ TotalConcentrationsOutputName = 'TotalConcentrations.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 4.2915928 -start = 4.291592 +checkpoint = 4.483226 +start = 4.4832253 timeSinceLastCheckpoint = '' iterationNumber = 1 diff --git a/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_2/LogFile.txt b/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_2/LogFile.txt index 6a50b904..0615b028 100644 --- a/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_2/LogFile.txt +++ b/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_2/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:51 2020 +Wed Jul 1 01:32:40 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_iter_2.csv', 'AcetaldehydeNISTRefMixed2Edit_iter_2.csv'] form = ['xyyy', 'xyyy'] @@ -18,5 +18,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.36632 seconds +Run Time 0.29661 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_2/UserInput_iter_2.py b/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_2/UserInput_iter_2.py index b9eb2a37..e82de748 100644 --- a/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_2/UserInput_iter_2.py +++ b/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_2/UserInput_iter_2.py @@ -110,9 +110,9 @@ TotalConcentrationsOutputName = 'TotalConcentrations.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 4.8209286 -start = 4.291592 -timeSinceLastCheckpoint = 0.2771127 +checkpoint = 5.018934 +start = 4.4832253 +timeSinceLastCheckpoint = 0.3005304000000004 iterationNumber = 1 __var_list__ = ['referenceFileNamesList','referenceFormsList','collectedFileName','referencePatternTimeRanges','ionizationDataFileName','iterativeAnalysis','iterationNumber','iterationSuffix','unusedMolecules','oldReferenceFileName','oldCollectedFileName','nextRefFileName','nextExpFileName','preProcessing','dataAnalysis','dataSimulation','grapher','stopAtGraphs','timeRangeLimit','timeRangeStart','timeRangeFinish','specificMolecules','chosenMoleculesNames','specificMassFragments','chosenMassFragments','moleculeLikelihoods','sensitivityValues','linearBaselineCorrectionSemiAutomatic','baselineType','massesToBackgroundCorrect','earlyBaselineTimes','lateBaselineTimes','backgroundMassFragment','backgroundSlopes','backgroundIntercepts','interpolateYorN','marginalChangeRestriction','ignorableDeltaYThreshold','dataLowerBound','dataUpperBound','dataRangeSpecifierYorN','signalOrConcentrationRange','csvFile','moleculesToRestrict','csvFileName','bruteIncrements','permutationNum','maxPermutations','scaleRawDataOption','scaleRawDataFactor','measuredReferenceYorN','referenceFileExistingTuning','referenceFileDesiredTuning','referenceCorrectionCoefficients','referenceCorrectionCoefficients_cov','extractReferencePatternFromDataOption','rpcMoleculesToChange','rpcMoleculesToChangeMF','rpcTimeRanges','minimalReferenceValue','referenceValueThreshold','referenceSignificantFragmentThresholds','lowerBoundThresholdChooser','massesToLowerBoundThresholdFilter','lowerBoundThresholdPercentage','lowerBoundThresholdAbsolute','dataSmootherYorN','dataSmootherChoice','dataSmootherTimeRadius','dataSmootherPointRadius','dataSmootherHeadersToConfineTo','polynomialOrder','rawSignalThresholdMethod','rawSignalThresholdValue','sensitivityThresholdValue','rawSignalThresholdDivider','rawSignalThresholdLimit','rawSignalThresholdLimitPercent','negativeAnalyzerYorN','NegativeAnalyzerTopNContributors','NegativeAnalyzerBaseNumberOfGridIntervals','calculateUncertaintiesInConcentrations','referenceFileUncertainties','collectedFileUncertainties','referenceCorrectionCoefficientsUncertainties','referenceCorrectionCoefficientsIonizationUncertainties','answer','uniqueOrCommon','slsWeighting','slsFinish','slsUniquePositiveConcentrationsOnly','bruteOption','distinguished','fullBrute','SLSUniqueExport','implicitSLScorrection','finalOptimization','concentrationFinder','moleculesTSC_List','TSC_List_Type','moleculeSignalTSC_List','massNumberTSC_List','moleculeConcentrationTSC_List','unitsTSC','preProcessedDataOutputName','resolvedScaledConcentrationsOutputName','scaledConcentrationsPercentages','concentrationsOutputName','simulatedSignalsOutputName','TotalConcentrationsOutputName','ExportAtEachStep','generatePercentages','checkpoint','start','timeSinceLastCheckpoint','iterationNumber'] diff --git a/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_3/LogFile.txt b/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_3/LogFile.txt index b6c9dfa6..45e8f274 100644 --- a/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_3/LogFile.txt +++ b/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_3/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:51 2020 +Wed Jul 1 01:32:40 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_iter_3.csv', 'AcetaldehydeNISTRefMixed2Edit_iter_3.csv'] form = ['xyyy', 'xyyy'] @@ -18,5 +18,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.34420 seconds +Run Time 0.28869 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_3/UserInput_iter_3.py b/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_3/UserInput_iter_3.py index 3fafb5c6..f6dafe2d 100644 --- a/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_3/UserInput_iter_3.py +++ b/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_3/UserInput_iter_3.py @@ -110,9 +110,9 @@ TotalConcentrationsOutputName = 'TotalConcentrations.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 5.2877587 -start = 4.9214371 -timeSinceLastCheckpoint = 0.24751809999999974 +checkpoint = 5.4327243 +start = 5.1361176 +timeSinceLastCheckpoint = 0.1924999999999999 iterationNumber = 2 __var_list__ = ['referenceFileNamesList','referenceFormsList','collectedFileName','referencePatternTimeRanges','ionizationDataFileName','iterativeAnalysis','iterationNumber','iterationSuffix','unusedMolecules','oldReferenceFileName','oldCollectedFileName','nextRefFileName','nextExpFileName','preProcessing','dataAnalysis','dataSimulation','grapher','stopAtGraphs','timeRangeLimit','timeRangeStart','timeRangeFinish','specificMolecules','chosenMoleculesNames','specificMassFragments','chosenMassFragments','moleculeLikelihoods','sensitivityValues','linearBaselineCorrectionSemiAutomatic','baselineType','massesToBackgroundCorrect','earlyBaselineTimes','lateBaselineTimes','backgroundMassFragment','backgroundSlopes','backgroundIntercepts','interpolateYorN','marginalChangeRestriction','ignorableDeltaYThreshold','dataLowerBound','dataUpperBound','dataRangeSpecifierYorN','signalOrConcentrationRange','csvFile','moleculesToRestrict','csvFileName','bruteIncrements','permutationNum','maxPermutations','scaleRawDataOption','scaleRawDataFactor','measuredReferenceYorN','referenceFileExistingTuning','referenceFileDesiredTuning','referenceCorrectionCoefficients','referenceCorrectionCoefficients_cov','extractReferencePatternFromDataOption','rpcMoleculesToChange','rpcMoleculesToChangeMF','rpcTimeRanges','minimalReferenceValue','referenceValueThreshold','referenceSignificantFragmentThresholds','lowerBoundThresholdChooser','massesToLowerBoundThresholdFilter','lowerBoundThresholdPercentage','lowerBoundThresholdAbsolute','dataSmootherYorN','dataSmootherChoice','dataSmootherTimeRadius','dataSmootherPointRadius','dataSmootherHeadersToConfineTo','polynomialOrder','rawSignalThresholdMethod','rawSignalThresholdValue','sensitivityThresholdValue','rawSignalThresholdDivider','rawSignalThresholdLimit','rawSignalThresholdLimitPercent','negativeAnalyzerYorN','NegativeAnalyzerTopNContributors','NegativeAnalyzerBaseNumberOfGridIntervals','calculateUncertaintiesInConcentrations','referenceFileUncertainties','collectedFileUncertainties','referenceCorrectionCoefficientsUncertainties','referenceCorrectionCoefficientsIonizationUncertainties','answer','uniqueOrCommon','slsWeighting','slsFinish','slsUniquePositiveConcentrationsOnly','bruteOption','distinguished','fullBrute','SLSUniqueExport','implicitSLScorrection','finalOptimization','concentrationFinder','moleculesTSC_List','TSC_List_Type','moleculeSignalTSC_List','massNumberTSC_List','moleculeConcentrationTSC_List','unitsTSC','preProcessedDataOutputName','resolvedScaledConcentrationsOutputName','scaledConcentrationsPercentages','concentrationsOutputName','simulatedSignalsOutputName','TotalConcentrationsOutputName','ExportAtEachStep','generatePercentages','checkpoint','start','timeSinceLastCheckpoint','iterationNumber'] diff --git a/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_4/LogFile.txt b/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_4/LogFile.txt index 01ac1277..985cdfaa 100644 --- a/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_4/LogFile.txt +++ b/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_4/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:52 2020 +Wed Jul 1 01:32:40 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_iter_4.csv', 'AcetaldehydeNISTRefMixed2Edit_iter_4.csv'] form = ['xyyy', 'xyyy'] @@ -18,5 +18,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.39257 seconds +Run Time 0.30378 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_4/UserInput_iter_4.py b/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_4/UserInput_iter_4.py index 98779c3b..e5a25bd3 100644 --- a/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_4/UserInput_iter_4.py +++ b/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_4/UserInput_iter_4.py @@ -110,9 +110,9 @@ TotalConcentrationsOutputName = 'TotalConcentrations.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 5.747332 -start = 5.4031361 -timeSinceLastCheckpoint = 0.24133749999999932 +checkpoint = 5.8069146 +start = 5.518223 +timeSinceLastCheckpoint = 0.19670879999999968 iterationNumber = 3 __var_list__ = ['referenceFileNamesList','referenceFormsList','collectedFileName','referencePatternTimeRanges','ionizationDataFileName','iterativeAnalysis','iterationNumber','iterationSuffix','unusedMolecules','oldReferenceFileName','oldCollectedFileName','nextRefFileName','nextExpFileName','preProcessing','dataAnalysis','dataSimulation','grapher','stopAtGraphs','timeRangeLimit','timeRangeStart','timeRangeFinish','specificMolecules','chosenMoleculesNames','specificMassFragments','chosenMassFragments','moleculeLikelihoods','sensitivityValues','linearBaselineCorrectionSemiAutomatic','baselineType','massesToBackgroundCorrect','earlyBaselineTimes','lateBaselineTimes','backgroundMassFragment','backgroundSlopes','backgroundIntercepts','interpolateYorN','marginalChangeRestriction','ignorableDeltaYThreshold','dataLowerBound','dataUpperBound','dataRangeSpecifierYorN','signalOrConcentrationRange','csvFile','moleculesToRestrict','csvFileName','bruteIncrements','permutationNum','maxPermutations','scaleRawDataOption','scaleRawDataFactor','measuredReferenceYorN','referenceFileExistingTuning','referenceFileDesiredTuning','referenceCorrectionCoefficients','referenceCorrectionCoefficients_cov','extractReferencePatternFromDataOption','rpcMoleculesToChange','rpcMoleculesToChangeMF','rpcTimeRanges','minimalReferenceValue','referenceValueThreshold','referenceSignificantFragmentThresholds','lowerBoundThresholdChooser','massesToLowerBoundThresholdFilter','lowerBoundThresholdPercentage','lowerBoundThresholdAbsolute','dataSmootherYorN','dataSmootherChoice','dataSmootherTimeRadius','dataSmootherPointRadius','dataSmootherHeadersToConfineTo','polynomialOrder','rawSignalThresholdMethod','rawSignalThresholdValue','sensitivityThresholdValue','rawSignalThresholdDivider','rawSignalThresholdLimit','rawSignalThresholdLimitPercent','negativeAnalyzerYorN','NegativeAnalyzerTopNContributors','NegativeAnalyzerBaseNumberOfGridIntervals','calculateUncertaintiesInConcentrations','referenceFileUncertainties','collectedFileUncertainties','referenceCorrectionCoefficientsUncertainties','referenceCorrectionCoefficientsIonizationUncertainties','answer','uniqueOrCommon','slsWeighting','slsFinish','slsUniquePositiveConcentrationsOnly','bruteOption','distinguished','fullBrute','SLSUniqueExport','implicitSLScorrection','finalOptimization','concentrationFinder','moleculesTSC_List','TSC_List_Type','moleculeSignalTSC_List','massNumberTSC_List','moleculeConcentrationTSC_List','unitsTSC','preProcessedDataOutputName','resolvedScaledConcentrationsOutputName','scaledConcentrationsPercentages','concentrationsOutputName','simulatedSignalsOutputName','TotalConcentrationsOutputName','ExportAtEachStep','generatePercentages','checkpoint','start','timeSinceLastCheckpoint','iterationNumber'] diff --git a/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_5/LogFile.txt b/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_5/LogFile.txt index c8284592..2a39769c 100644 --- a/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_5/LogFile.txt +++ b/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_5/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:52 2020 +Wed Jul 1 01:32:41 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_iter_5.csv', 'AcetaldehydeNISTRefMixed2Edit_iter_5.csv'] form = ['xyyy', 'xyyy'] @@ -18,5 +18,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.40804 seconds +Run Time 0.28640 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_5/UserInput_iter_5.py b/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_5/UserInput_iter_5.py index a6ca9dd9..4c3fe9a4 100644 --- a/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_5/UserInput_iter_5.py +++ b/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_5/UserInput_iter_5.py @@ -110,9 +110,9 @@ TotalConcentrationsOutputName = 'TotalConcentrations.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 6.2402122 -start = 5.8476411 -timeSinceLastCheckpoint = 0.2916251000000001 +checkpoint = 6.19391 +start = 5.8901334 +timeSinceLastCheckpoint = 0.22300940000000047 iterationNumber = 4 __var_list__ = ['referenceFileNamesList','referenceFormsList','collectedFileName','referencePatternTimeRanges','ionizationDataFileName','iterativeAnalysis','iterationNumber','iterationSuffix','unusedMolecules','oldReferenceFileName','oldCollectedFileName','nextRefFileName','nextExpFileName','preProcessing','dataAnalysis','dataSimulation','grapher','stopAtGraphs','timeRangeLimit','timeRangeStart','timeRangeFinish','specificMolecules','chosenMoleculesNames','specificMassFragments','chosenMassFragments','moleculeLikelihoods','sensitivityValues','linearBaselineCorrectionSemiAutomatic','baselineType','massesToBackgroundCorrect','earlyBaselineTimes','lateBaselineTimes','backgroundMassFragment','backgroundSlopes','backgroundIntercepts','interpolateYorN','marginalChangeRestriction','ignorableDeltaYThreshold','dataLowerBound','dataUpperBound','dataRangeSpecifierYorN','signalOrConcentrationRange','csvFile','moleculesToRestrict','csvFileName','bruteIncrements','permutationNum','maxPermutations','scaleRawDataOption','scaleRawDataFactor','measuredReferenceYorN','referenceFileExistingTuning','referenceFileDesiredTuning','referenceCorrectionCoefficients','referenceCorrectionCoefficients_cov','extractReferencePatternFromDataOption','rpcMoleculesToChange','rpcMoleculesToChangeMF','rpcTimeRanges','minimalReferenceValue','referenceValueThreshold','referenceSignificantFragmentThresholds','lowerBoundThresholdChooser','massesToLowerBoundThresholdFilter','lowerBoundThresholdPercentage','lowerBoundThresholdAbsolute','dataSmootherYorN','dataSmootherChoice','dataSmootherTimeRadius','dataSmootherPointRadius','dataSmootherHeadersToConfineTo','polynomialOrder','rawSignalThresholdMethod','rawSignalThresholdValue','sensitivityThresholdValue','rawSignalThresholdDivider','rawSignalThresholdLimit','rawSignalThresholdLimitPercent','negativeAnalyzerYorN','NegativeAnalyzerTopNContributors','NegativeAnalyzerBaseNumberOfGridIntervals','calculateUncertaintiesInConcentrations','referenceFileUncertainties','collectedFileUncertainties','referenceCorrectionCoefficientsUncertainties','referenceCorrectionCoefficientsIonizationUncertainties','answer','uniqueOrCommon','slsWeighting','slsFinish','slsUniquePositiveConcentrationsOnly','bruteOption','distinguished','fullBrute','SLSUniqueExport','implicitSLScorrection','finalOptimization','concentrationFinder','moleculesTSC_List','TSC_List_Type','moleculeSignalTSC_List','massNumberTSC_List','moleculeConcentrationTSC_List','unitsTSC','preProcessedDataOutputName','resolvedScaledConcentrationsOutputName','scaledConcentrationsPercentages','concentrationsOutputName','simulatedSignalsOutputName','TotalConcentrationsOutputName','ExportAtEachStep','generatePercentages','checkpoint','start','timeSinceLastCheckpoint','iterationNumber'] diff --git a/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_6/LogFile.txt b/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_6/LogFile.txt index 67592099..69c6a5c9 100644 --- a/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_6/LogFile.txt +++ b/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_6/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:53 2020 +Wed Jul 1 01:32:41 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_iter_6.csv', 'AcetaldehydeNISTRefMixed2Edit_iter_6.csv'] form = ['xyyy', 'xyyy'] @@ -18,5 +18,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.33113 seconds +Run Time 0.33366 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_6/UserInput_iter_6.py b/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_6/UserInput_iter_6.py index a723cf08..a26a1625 100644 --- a/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_6/UserInput_iter_6.py +++ b/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_6/UserInput_iter_6.py @@ -110,9 +110,9 @@ TotalConcentrationsOutputName = 'TotalConcentrations.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 6.8105706 -start = 6.4025275 -timeSinceLastCheckpoint = 0.26021619999999945 +checkpoint = 6.5695401 +start = 6.2831431 +timeSinceLastCheckpoint = 0.1933600999999996 iterationNumber = 5 __var_list__ = ['referenceFileNamesList','referenceFormsList','collectedFileName','referencePatternTimeRanges','ionizationDataFileName','iterativeAnalysis','iterationNumber','iterationSuffix','unusedMolecules','oldReferenceFileName','oldCollectedFileName','nextRefFileName','nextExpFileName','preProcessing','dataAnalysis','dataSimulation','grapher','stopAtGraphs','timeRangeLimit','timeRangeStart','timeRangeFinish','specificMolecules','chosenMoleculesNames','specificMassFragments','chosenMassFragments','moleculeLikelihoods','sensitivityValues','linearBaselineCorrectionSemiAutomatic','baselineType','massesToBackgroundCorrect','earlyBaselineTimes','lateBaselineTimes','backgroundMassFragment','backgroundSlopes','backgroundIntercepts','interpolateYorN','marginalChangeRestriction','ignorableDeltaYThreshold','dataLowerBound','dataUpperBound','dataRangeSpecifierYorN','signalOrConcentrationRange','csvFile','moleculesToRestrict','csvFileName','bruteIncrements','permutationNum','maxPermutations','scaleRawDataOption','scaleRawDataFactor','measuredReferenceYorN','referenceFileExistingTuning','referenceFileDesiredTuning','referenceCorrectionCoefficients','referenceCorrectionCoefficients_cov','extractReferencePatternFromDataOption','rpcMoleculesToChange','rpcMoleculesToChangeMF','rpcTimeRanges','minimalReferenceValue','referenceValueThreshold','referenceSignificantFragmentThresholds','lowerBoundThresholdChooser','massesToLowerBoundThresholdFilter','lowerBoundThresholdPercentage','lowerBoundThresholdAbsolute','dataSmootherYorN','dataSmootherChoice','dataSmootherTimeRadius','dataSmootherPointRadius','dataSmootherHeadersToConfineTo','polynomialOrder','rawSignalThresholdMethod','rawSignalThresholdValue','sensitivityThresholdValue','rawSignalThresholdDivider','rawSignalThresholdLimit','rawSignalThresholdLimitPercent','negativeAnalyzerYorN','NegativeAnalyzerTopNContributors','NegativeAnalyzerBaseNumberOfGridIntervals','calculateUncertaintiesInConcentrations','referenceFileUncertainties','collectedFileUncertainties','referenceCorrectionCoefficientsUncertainties','referenceCorrectionCoefficientsIonizationUncertainties','answer','uniqueOrCommon','slsWeighting','slsFinish','slsUniquePositiveConcentrationsOnly','bruteOption','distinguished','fullBrute','SLSUniqueExport','implicitSLScorrection','finalOptimization','concentrationFinder','moleculesTSC_List','TSC_List_Type','moleculeSignalTSC_List','massNumberTSC_List','moleculeConcentrationTSC_List','unitsTSC','preProcessedDataOutputName','resolvedScaledConcentrationsOutputName','scaledConcentrationsPercentages','concentrationsOutputName','simulatedSignalsOutputName','TotalConcentrationsOutputName','ExportAtEachStep','generatePercentages','checkpoint','start','timeSinceLastCheckpoint','iterationNumber'] diff --git a/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_7/LogFile.txt b/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_7/LogFile.txt index 07ab6806..a7bfc106 100644 --- a/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_7/LogFile.txt +++ b/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_7/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:54 2020 +Wed Jul 1 01:32:42 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_iter_7.csv', 'AcetaldehydeNISTRefMixed2Edit_iter_7.csv'] form = ['xyyy', 'xyyy'] @@ -18,5 +18,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.85364 seconds +Run Time 0.62087 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_7/UserInput_iter_7.py b/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_7/UserInput_iter_7.py index 219a97ec..85642f9e 100644 --- a/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_7/UserInput_iter_7.py +++ b/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_7/UserInput_iter_7.py @@ -110,9 +110,9 @@ TotalConcentrationsOutputName = 'TotalConcentrations.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 7.272972 -start = 6.9418444 -timeSinceLastCheckpoint = 0.21741140000000048 +checkpoint = 6.992033 +start = 6.6583751 +timeSinceLastCheckpoint = 0.23090379999999922 iterationNumber = 6 __var_list__ = ['referenceFileNamesList','referenceFormsList','collectedFileName','referencePatternTimeRanges','ionizationDataFileName','iterativeAnalysis','iterationNumber','iterationSuffix','unusedMolecules','oldReferenceFileName','oldCollectedFileName','nextRefFileName','nextExpFileName','preProcessing','dataAnalysis','dataSimulation','grapher','stopAtGraphs','timeRangeLimit','timeRangeStart','timeRangeFinish','specificMolecules','chosenMoleculesNames','specificMassFragments','chosenMassFragments','moleculeLikelihoods','sensitivityValues','linearBaselineCorrectionSemiAutomatic','baselineType','massesToBackgroundCorrect','earlyBaselineTimes','lateBaselineTimes','backgroundMassFragment','backgroundSlopes','backgroundIntercepts','interpolateYorN','marginalChangeRestriction','ignorableDeltaYThreshold','dataLowerBound','dataUpperBound','dataRangeSpecifierYorN','signalOrConcentrationRange','csvFile','moleculesToRestrict','csvFileName','bruteIncrements','permutationNum','maxPermutations','scaleRawDataOption','scaleRawDataFactor','measuredReferenceYorN','referenceFileExistingTuning','referenceFileDesiredTuning','referenceCorrectionCoefficients','referenceCorrectionCoefficients_cov','extractReferencePatternFromDataOption','rpcMoleculesToChange','rpcMoleculesToChangeMF','rpcTimeRanges','minimalReferenceValue','referenceValueThreshold','referenceSignificantFragmentThresholds','lowerBoundThresholdChooser','massesToLowerBoundThresholdFilter','lowerBoundThresholdPercentage','lowerBoundThresholdAbsolute','dataSmootherYorN','dataSmootherChoice','dataSmootherTimeRadius','dataSmootherPointRadius','dataSmootherHeadersToConfineTo','polynomialOrder','rawSignalThresholdMethod','rawSignalThresholdValue','sensitivityThresholdValue','rawSignalThresholdDivider','rawSignalThresholdLimit','rawSignalThresholdLimitPercent','negativeAnalyzerYorN','NegativeAnalyzerTopNContributors','NegativeAnalyzerBaseNumberOfGridIntervals','calculateUncertaintiesInConcentrations','referenceFileUncertainties','collectedFileUncertainties','referenceCorrectionCoefficientsUncertainties','referenceCorrectionCoefficientsIonizationUncertainties','answer','uniqueOrCommon','slsWeighting','slsFinish','slsUniquePositiveConcentrationsOnly','bruteOption','distinguished','fullBrute','SLSUniqueExport','implicitSLScorrection','finalOptimization','concentrationFinder','moleculesTSC_List','TSC_List_Type','moleculeSignalTSC_List','massNumberTSC_List','moleculeConcentrationTSC_List','unitsTSC','preProcessedDataOutputName','resolvedScaledConcentrationsOutputName','scaledConcentrationsPercentages','concentrationsOutputName','simulatedSignalsOutputName','TotalConcentrationsOutputName','ExportAtEachStep','generatePercentages','checkpoint','start','timeSinceLastCheckpoint','iterationNumber'] diff --git a/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_8/UserInput_iter_8.py b/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_8/UserInput_iter_8.py index 267c402e..111c437f 100644 --- a/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_8/UserInput_iter_8.py +++ b/UnitTests/IterativeAnalysisMultipleReferencePatterns/_iter_8/UserInput_iter_8.py @@ -110,9 +110,9 @@ TotalConcentrationsOutputName = 'TotalConcentrations.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 8.2489313 -start = 7.3952923 -timeSinceLastCheckpoint = 0.6916880000000001 +checkpoint = 7.7704259 +start = 7.1495604 +timeSinceLastCheckpoint = 0.49706539999999944 iterationNumber = 7 __var_list__ = ['referenceFileNamesList','referenceFormsList','collectedFileName','referencePatternTimeRanges','ionizationDataFileName','iterativeAnalysis','iterationNumber','iterationSuffix','unusedMolecules','oldReferenceFileName','oldCollectedFileName','nextRefFileName','nextExpFileName','preProcessing','dataAnalysis','dataSimulation','grapher','stopAtGraphs','timeRangeLimit','timeRangeStart','timeRangeFinish','specificMolecules','chosenMoleculesNames','specificMassFragments','chosenMassFragments','moleculeLikelihoods','sensitivityValues','linearBaselineCorrectionSemiAutomatic','baselineType','massesToBackgroundCorrect','earlyBaselineTimes','lateBaselineTimes','backgroundMassFragment','backgroundSlopes','backgroundIntercepts','interpolateYorN','marginalChangeRestriction','ignorableDeltaYThreshold','dataLowerBound','dataUpperBound','dataRangeSpecifierYorN','signalOrConcentrationRange','csvFile','moleculesToRestrict','csvFileName','bruteIncrements','permutationNum','maxPermutations','scaleRawDataOption','scaleRawDataFactor','measuredReferenceYorN','referenceFileExistingTuning','referenceFileDesiredTuning','referenceCorrectionCoefficients','referenceCorrectionCoefficients_cov','extractReferencePatternFromDataOption','rpcMoleculesToChange','rpcMoleculesToChangeMF','rpcTimeRanges','minimalReferenceValue','referenceValueThreshold','referenceSignificantFragmentThresholds','lowerBoundThresholdChooser','massesToLowerBoundThresholdFilter','lowerBoundThresholdPercentage','lowerBoundThresholdAbsolute','dataSmootherYorN','dataSmootherChoice','dataSmootherTimeRadius','dataSmootherPointRadius','dataSmootherHeadersToConfineTo','polynomialOrder','rawSignalThresholdMethod','rawSignalThresholdValue','sensitivityThresholdValue','rawSignalThresholdDivider','rawSignalThresholdLimit','rawSignalThresholdLimitPercent','negativeAnalyzerYorN','NegativeAnalyzerTopNContributors','NegativeAnalyzerBaseNumberOfGridIntervals','calculateUncertaintiesInConcentrations','referenceFileUncertainties','collectedFileUncertainties','referenceCorrectionCoefficientsUncertainties','referenceCorrectionCoefficientsIonizationUncertainties','answer','uniqueOrCommon','slsWeighting','slsFinish','slsUniquePositiveConcentrationsOnly','bruteOption','distinguished','fullBrute','SLSUniqueExport','implicitSLScorrection','finalOptimization','concentrationFinder','moleculesTSC_List','TSC_List_Type','moleculeSignalTSC_List','massNumberTSC_List','moleculeConcentrationTSC_List','unitsTSC','preProcessedDataOutputName','resolvedScaledConcentrationsOutputName','scaledConcentrationsPercentages','concentrationsOutputName','simulatedSignalsOutputName','TotalConcentrationsOutputName','ExportAtEachStep','generatePercentages','checkpoint','start','timeSinceLastCheckpoint','iterationNumber'] \ No newline at end of file diff --git a/UnitTests/IterativeAnalysisScaleRawData/LogFile.txt b/UnitTests/IterativeAnalysisScaleRawData/LogFile.txt index fd733fa0..d21eef02 100644 --- a/UnitTests/IterativeAnalysisScaleRawData/LogFile.txt +++ b/UnitTests/IterativeAnalysisScaleRawData/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:58 2020 +Wed Jul 1 01:32:46 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2.csv'] form = ['xyyy'] @@ -19,5 +19,5 @@ scaleRawDataFactor = 1000.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 2.69370 seconds +Run Time 2.26088 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysisScaleRawData/_iter_1/LogFile.txt b/UnitTests/IterativeAnalysisScaleRawData/_iter_1/LogFile.txt index 85ba166f..12acc22b 100644 --- a/UnitTests/IterativeAnalysisScaleRawData/_iter_1/LogFile.txt +++ b/UnitTests/IterativeAnalysisScaleRawData/_iter_1/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:59 2020 +Wed Jul 1 01:32:47 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_iter_1.csv'] form = ['xyyy'] @@ -26,5 +26,5 @@ scaleRawDataFactor = 1000.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.53567 seconds +Run Time 0.47711 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysisScaleRawData/_iter_1/UserInput_iter_1.py b/UnitTests/IterativeAnalysisScaleRawData/_iter_1/UserInput_iter_1.py index 42440191..4699aaaf 100644 --- a/UnitTests/IterativeAnalysisScaleRawData/_iter_1/UserInput_iter_1.py +++ b/UnitTests/IterativeAnalysisScaleRawData/_iter_1/UserInput_iter_1.py @@ -110,8 +110,8 @@ TotalConcentrationsOutputName = 'TotalConcentrationsIterative.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 4.366108 -start = 4.3661075 +checkpoint = 3.6451707 +start = 3.6451702 timeSinceLastCheckpoint = '' iterationNumber = 1 diff --git a/UnitTests/IterativeAnalysisScaleRawData/_iter_2/LogFile.txt b/UnitTests/IterativeAnalysisScaleRawData/_iter_2/LogFile.txt index 1b09cb60..52317297 100644 --- a/UnitTests/IterativeAnalysisScaleRawData/_iter_2/LogFile.txt +++ b/UnitTests/IterativeAnalysisScaleRawData/_iter_2/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:46:00 2020 +Wed Jul 1 01:32:47 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_iter_2.csv'] form = ['xyyy'] @@ -21,5 +21,5 @@ scaleRawDataFactor = 1000.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.43320 seconds +Run Time 0.32811 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysisScaleRawData/_iter_2/UserInput_iter_2.py b/UnitTests/IterativeAnalysisScaleRawData/_iter_2/UserInput_iter_2.py index dcd9d12f..000751b2 100644 --- a/UnitTests/IterativeAnalysisScaleRawData/_iter_2/UserInput_iter_2.py +++ b/UnitTests/IterativeAnalysisScaleRawData/_iter_2/UserInput_iter_2.py @@ -110,9 +110,9 @@ TotalConcentrationsOutputName = 'TotalConcentrationsIterative.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 4.9017812 -start = 4.3661075 -timeSinceLastCheckpoint = 0.2964810000000009 +checkpoint = 4.1222824 +start = 3.6451702 +timeSinceLastCheckpoint = 0.2823380999999996 iterationNumber = 1 __var_list__ = ['referenceFileNamesList','referenceFormsList','collectedFileName','referencePatternTimeRanges','ionizationDataFileName','iterativeAnalysis','iterationNumber','iterationSuffix','unusedMolecules','oldReferenceFileName','oldCollectedFileName','nextRefFileName','nextExpFileName','preProcessing','dataAnalysis','dataSimulation','grapher','stopAtGraphs','timeRangeLimit','timeRangeStart','timeRangeFinish','specificMolecules','chosenMoleculesNames','specificMassFragments','chosenMassFragments','moleculeLikelihoods','sensitivityValues','linearBaselineCorrectionSemiAutomatic','baselineType','massesToBackgroundCorrect','earlyBaselineTimes','lateBaselineTimes','backgroundMassFragment','backgroundSlopes','backgroundIntercepts','interpolateYorN','marginalChangeRestriction','ignorableDeltaYThreshold','dataLowerBound','dataUpperBound','dataRangeSpecifierYorN','signalOrConcentrationRange','csvFile','moleculesToRestrict','csvFileName','bruteIncrements','permutationNum','maxPermutations','scaleRawDataOption','scaleRawDataFactor','measuredReferenceYorN','referenceFileExistingTuning','referenceFileDesiredTuning','referenceCorrectionCoefficients','referenceCorrectionCoefficients_cov','extractReferencePatternFromDataOption','rpcMoleculesToChange','rpcMoleculesToChangeMF','rpcTimeRanges','minimalReferenceValue','referenceValueThreshold','referenceSignificantFragmentThresholds','lowerBoundThresholdChooser','massesToLowerBoundThresholdFilter','lowerBoundThresholdPercentage','lowerBoundThresholdAbsolute','dataSmootherYorN','dataSmootherChoice','dataSmootherTimeRadius','dataSmootherPointRadius','dataSmootherHeadersToConfineTo','polynomialOrder','rawSignalThresholdMethod','rawSignalThresholdValue','sensitivityThresholdValue','rawSignalThresholdDivider','rawSignalThresholdLimit','rawSignalThresholdLimitPercent','negativeAnalyzerYorN','NegativeAnalyzerTopNContributors','NegativeAnalyzerBaseNumberOfGridIntervals','calculateUncertaintiesInConcentrations','referenceFileUncertainties','collectedFileUncertainties','referenceCorrectionCoefficientsUncertainties','referenceCorrectionCoefficientsIonizationUncertainties','answer','uniqueOrCommon','slsWeighting','slsFinish','slsUniquePositiveConcentrationsOnly','bruteOption','distinguished','fullBrute','SLSUniqueExport','implicitSLScorrection','finalOptimization','concentrationFinder','moleculesTSC_List','TSC_List_Type','moleculeSignalTSC_List','massNumberTSC_List','moleculeConcentrationTSC_List','unitsTSC','preProcessedDataOutputName','resolvedScaledConcentrationsOutputName','scaledConcentrationsPercentages','concentrationsOutputName','simulatedSignalsOutputName','TotalConcentrationsOutputName','ExportAtEachStep','generatePercentages','checkpoint','start','timeSinceLastCheckpoint','iterationNumber'] diff --git a/UnitTests/IterativeAnalysisScaleRawData/_iter_3/LogFile.txt b/UnitTests/IterativeAnalysisScaleRawData/_iter_3/LogFile.txt index 7806a875..567f88b0 100644 --- a/UnitTests/IterativeAnalysisScaleRawData/_iter_3/LogFile.txt +++ b/UnitTests/IterativeAnalysisScaleRawData/_iter_3/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:46:00 2020 +Wed Jul 1 01:32:47 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_iter_3.csv'] form = ['xyyy'] @@ -21,5 +21,5 @@ scaleRawDataFactor = 1000.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.42898 seconds +Run Time 0.30784 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysisScaleRawData/_iter_3/UserInput_iter_3.py b/UnitTests/IterativeAnalysisScaleRawData/_iter_3/UserInput_iter_3.py index 635829b5..efa32fa8 100644 --- a/UnitTests/IterativeAnalysisScaleRawData/_iter_3/UserInput_iter_3.py +++ b/UnitTests/IterativeAnalysisScaleRawData/_iter_3/UserInput_iter_3.py @@ -110,9 +110,9 @@ TotalConcentrationsOutputName = 'TotalConcentrationsIterative.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 5.449714 -start = 5.0165118 -timeSinceLastCheckpoint = 0.34736490000000053 +checkpoint = 4.565533 +start = 4.237419 +timeSinceLastCheckpoint = 0.23746579999999984 iterationNumber = 2 __var_list__ = ['referenceFileNamesList','referenceFormsList','collectedFileName','referencePatternTimeRanges','ionizationDataFileName','iterativeAnalysis','iterationNumber','iterationSuffix','unusedMolecules','oldReferenceFileName','oldCollectedFileName','nextRefFileName','nextExpFileName','preProcessing','dataAnalysis','dataSimulation','grapher','stopAtGraphs','timeRangeLimit','timeRangeStart','timeRangeFinish','specificMolecules','chosenMoleculesNames','specificMassFragments','chosenMassFragments','moleculeLikelihoods','sensitivityValues','linearBaselineCorrectionSemiAutomatic','baselineType','massesToBackgroundCorrect','earlyBaselineTimes','lateBaselineTimes','backgroundMassFragment','backgroundSlopes','backgroundIntercepts','interpolateYorN','marginalChangeRestriction','ignorableDeltaYThreshold','dataLowerBound','dataUpperBound','dataRangeSpecifierYorN','signalOrConcentrationRange','csvFile','moleculesToRestrict','csvFileName','bruteIncrements','permutationNum','maxPermutations','scaleRawDataOption','scaleRawDataFactor','measuredReferenceYorN','referenceFileExistingTuning','referenceFileDesiredTuning','referenceCorrectionCoefficients','referenceCorrectionCoefficients_cov','extractReferencePatternFromDataOption','rpcMoleculesToChange','rpcMoleculesToChangeMF','rpcTimeRanges','minimalReferenceValue','referenceValueThreshold','referenceSignificantFragmentThresholds','lowerBoundThresholdChooser','massesToLowerBoundThresholdFilter','lowerBoundThresholdPercentage','lowerBoundThresholdAbsolute','dataSmootherYorN','dataSmootherChoice','dataSmootherTimeRadius','dataSmootherPointRadius','dataSmootherHeadersToConfineTo','polynomialOrder','rawSignalThresholdMethod','rawSignalThresholdValue','sensitivityThresholdValue','rawSignalThresholdDivider','rawSignalThresholdLimit','rawSignalThresholdLimitPercent','negativeAnalyzerYorN','NegativeAnalyzerTopNContributors','NegativeAnalyzerBaseNumberOfGridIntervals','calculateUncertaintiesInConcentrations','referenceFileUncertainties','collectedFileUncertainties','referenceCorrectionCoefficientsUncertainties','referenceCorrectionCoefficientsIonizationUncertainties','answer','uniqueOrCommon','slsWeighting','slsFinish','slsUniquePositiveConcentrationsOnly','bruteOption','distinguished','fullBrute','SLSUniqueExport','implicitSLScorrection','finalOptimization','concentrationFinder','moleculesTSC_List','TSC_List_Type','moleculeSignalTSC_List','massNumberTSC_List','moleculeConcentrationTSC_List','unitsTSC','preProcessedDataOutputName','resolvedScaledConcentrationsOutputName','scaledConcentrationsPercentages','concentrationsOutputName','simulatedSignalsOutputName','TotalConcentrationsOutputName','ExportAtEachStep','generatePercentages','checkpoint','start','timeSinceLastCheckpoint','iterationNumber'] diff --git a/UnitTests/IterativeAnalysisScaleRawData/_iter_4/LogFile.txt b/UnitTests/IterativeAnalysisScaleRawData/_iter_4/LogFile.txt index 50ba97ba..26932e95 100644 --- a/UnitTests/IterativeAnalysisScaleRawData/_iter_4/LogFile.txt +++ b/UnitTests/IterativeAnalysisScaleRawData/_iter_4/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:46:01 2020 +Wed Jul 1 01:32:48 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_iter_4.csv'] form = ['xyyy'] @@ -21,5 +21,5 @@ scaleRawDataFactor = 1000.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.31037 seconds +Run Time 0.31268 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysisScaleRawData/_iter_4/UserInput_iter_4.py b/UnitTests/IterativeAnalysisScaleRawData/_iter_4/UserInput_iter_4.py index b2372f21..b9ff2c62 100644 --- a/UnitTests/IterativeAnalysisScaleRawData/_iter_4/UserInput_iter_4.py +++ b/UnitTests/IterativeAnalysisScaleRawData/_iter_4/UserInput_iter_4.py @@ -110,9 +110,9 @@ TotalConcentrationsOutputName = 'TotalConcentrationsIterative.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 6.0310801 -start = 5.6021035 -timeSinceLastCheckpoint = 0.32512270000000054 +checkpoint = 4.9718886 +start = 4.6640444 +timeSinceLastCheckpoint = 0.22916379999999936 iterationNumber = 3 __var_list__ = ['referenceFileNamesList','referenceFormsList','collectedFileName','referencePatternTimeRanges','ionizationDataFileName','iterativeAnalysis','iterationNumber','iterationSuffix','unusedMolecules','oldReferenceFileName','oldCollectedFileName','nextRefFileName','nextExpFileName','preProcessing','dataAnalysis','dataSimulation','grapher','stopAtGraphs','timeRangeLimit','timeRangeStart','timeRangeFinish','specificMolecules','chosenMoleculesNames','specificMassFragments','chosenMassFragments','moleculeLikelihoods','sensitivityValues','linearBaselineCorrectionSemiAutomatic','baselineType','massesToBackgroundCorrect','earlyBaselineTimes','lateBaselineTimes','backgroundMassFragment','backgroundSlopes','backgroundIntercepts','interpolateYorN','marginalChangeRestriction','ignorableDeltaYThreshold','dataLowerBound','dataUpperBound','dataRangeSpecifierYorN','signalOrConcentrationRange','csvFile','moleculesToRestrict','csvFileName','bruteIncrements','permutationNum','maxPermutations','scaleRawDataOption','scaleRawDataFactor','measuredReferenceYorN','referenceFileExistingTuning','referenceFileDesiredTuning','referenceCorrectionCoefficients','referenceCorrectionCoefficients_cov','extractReferencePatternFromDataOption','rpcMoleculesToChange','rpcMoleculesToChangeMF','rpcTimeRanges','minimalReferenceValue','referenceValueThreshold','referenceSignificantFragmentThresholds','lowerBoundThresholdChooser','massesToLowerBoundThresholdFilter','lowerBoundThresholdPercentage','lowerBoundThresholdAbsolute','dataSmootherYorN','dataSmootherChoice','dataSmootherTimeRadius','dataSmootherPointRadius','dataSmootherHeadersToConfineTo','polynomialOrder','rawSignalThresholdMethod','rawSignalThresholdValue','sensitivityThresholdValue','rawSignalThresholdDivider','rawSignalThresholdLimit','rawSignalThresholdLimitPercent','negativeAnalyzerYorN','NegativeAnalyzerTopNContributors','NegativeAnalyzerBaseNumberOfGridIntervals','calculateUncertaintiesInConcentrations','referenceFileUncertainties','collectedFileUncertainties','referenceCorrectionCoefficientsUncertainties','referenceCorrectionCoefficientsIonizationUncertainties','answer','uniqueOrCommon','slsWeighting','slsFinish','slsUniquePositiveConcentrationsOnly','bruteOption','distinguished','fullBrute','SLSUniqueExport','implicitSLScorrection','finalOptimization','concentrationFinder','moleculesTSC_List','TSC_List_Type','moleculeSignalTSC_List','massNumberTSC_List','moleculeConcentrationTSC_List','unitsTSC','preProcessedDataOutputName','resolvedScaledConcentrationsOutputName','scaledConcentrationsPercentages','concentrationsOutputName','simulatedSignalsOutputName','TotalConcentrationsOutputName','ExportAtEachStep','generatePercentages','checkpoint','start','timeSinceLastCheckpoint','iterationNumber'] diff --git a/UnitTests/IterativeAnalysisScaleRawData/_iter_5/LogFile.txt b/UnitTests/IterativeAnalysisScaleRawData/_iter_5/LogFile.txt index 66c5de7a..a706dacd 100644 --- a/UnitTests/IterativeAnalysisScaleRawData/_iter_5/LogFile.txt +++ b/UnitTests/IterativeAnalysisScaleRawData/_iter_5/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:46:01 2020 +Wed Jul 1 01:32:48 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_iter_5.csv'] form = ['xyyy'] @@ -21,5 +21,5 @@ scaleRawDataFactor = 1000.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.31770 seconds +Run Time 0.35488 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysisScaleRawData/_iter_5/UserInput_iter_5.py b/UnitTests/IterativeAnalysisScaleRawData/_iter_5/UserInput_iter_5.py index b0339336..6a0ccf0e 100644 --- a/UnitTests/IterativeAnalysisScaleRawData/_iter_5/UserInput_iter_5.py +++ b/UnitTests/IterativeAnalysisScaleRawData/_iter_5/UserInput_iter_5.py @@ -110,9 +110,9 @@ TotalConcentrationsOutputName = 'TotalConcentrationsIterative.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 6.4651056 -start = 6.154733 -timeSinceLastCheckpoint = 0.2245254999999995 +checkpoint = 5.3597859 +start = 5.0471053 +timeSinceLastCheckpoint = 0.22250679999999967 iterationNumber = 4 __var_list__ = ['referenceFileNamesList','referenceFormsList','collectedFileName','referencePatternTimeRanges','ionizationDataFileName','iterativeAnalysis','iterationNumber','iterationSuffix','unusedMolecules','oldReferenceFileName','oldCollectedFileName','nextRefFileName','nextExpFileName','preProcessing','dataAnalysis','dataSimulation','grapher','stopAtGraphs','timeRangeLimit','timeRangeStart','timeRangeFinish','specificMolecules','chosenMoleculesNames','specificMassFragments','chosenMassFragments','moleculeLikelihoods','sensitivityValues','linearBaselineCorrectionSemiAutomatic','baselineType','massesToBackgroundCorrect','earlyBaselineTimes','lateBaselineTimes','backgroundMassFragment','backgroundSlopes','backgroundIntercepts','interpolateYorN','marginalChangeRestriction','ignorableDeltaYThreshold','dataLowerBound','dataUpperBound','dataRangeSpecifierYorN','signalOrConcentrationRange','csvFile','moleculesToRestrict','csvFileName','bruteIncrements','permutationNum','maxPermutations','scaleRawDataOption','scaleRawDataFactor','measuredReferenceYorN','referenceFileExistingTuning','referenceFileDesiredTuning','referenceCorrectionCoefficients','referenceCorrectionCoefficients_cov','extractReferencePatternFromDataOption','rpcMoleculesToChange','rpcMoleculesToChangeMF','rpcTimeRanges','minimalReferenceValue','referenceValueThreshold','referenceSignificantFragmentThresholds','lowerBoundThresholdChooser','massesToLowerBoundThresholdFilter','lowerBoundThresholdPercentage','lowerBoundThresholdAbsolute','dataSmootherYorN','dataSmootherChoice','dataSmootherTimeRadius','dataSmootherPointRadius','dataSmootherHeadersToConfineTo','polynomialOrder','rawSignalThresholdMethod','rawSignalThresholdValue','sensitivityThresholdValue','rawSignalThresholdDivider','rawSignalThresholdLimit','rawSignalThresholdLimitPercent','negativeAnalyzerYorN','NegativeAnalyzerTopNContributors','NegativeAnalyzerBaseNumberOfGridIntervals','calculateUncertaintiesInConcentrations','referenceFileUncertainties','collectedFileUncertainties','referenceCorrectionCoefficientsUncertainties','referenceCorrectionCoefficientsIonizationUncertainties','answer','uniqueOrCommon','slsWeighting','slsFinish','slsUniquePositiveConcentrationsOnly','bruteOption','distinguished','fullBrute','SLSUniqueExport','implicitSLScorrection','finalOptimization','concentrationFinder','moleculesTSC_List','TSC_List_Type','moleculeSignalTSC_List','massNumberTSC_List','moleculeConcentrationTSC_List','unitsTSC','preProcessedDataOutputName','resolvedScaledConcentrationsOutputName','scaledConcentrationsPercentages','concentrationsOutputName','simulatedSignalsOutputName','TotalConcentrationsOutputName','ExportAtEachStep','generatePercentages','checkpoint','start','timeSinceLastCheckpoint','iterationNumber'] diff --git a/UnitTests/IterativeAnalysisScaleRawData/_iter_6/LogFile.txt b/UnitTests/IterativeAnalysisScaleRawData/_iter_6/LogFile.txt index 23f1e485..6bdeb824 100644 --- a/UnitTests/IterativeAnalysisScaleRawData/_iter_6/LogFile.txt +++ b/UnitTests/IterativeAnalysisScaleRawData/_iter_6/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:46:01 2020 +Wed Jul 1 01:32:49 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_iter_6.csv'] form = ['xyyy'] @@ -21,5 +21,5 @@ scaleRawDataFactor = 1000.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.29060 seconds +Run Time 0.35583 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysisScaleRawData/_iter_6/UserInput_iter_6.py b/UnitTests/IterativeAnalysisScaleRawData/_iter_6/UserInput_iter_6.py index 539d441f..710a1dfa 100644 --- a/UnitTests/IterativeAnalysisScaleRawData/_iter_6/UserInput_iter_6.py +++ b/UnitTests/IterativeAnalysisScaleRawData/_iter_6/UserInput_iter_6.py @@ -110,9 +110,9 @@ TotalConcentrationsOutputName = 'TotalConcentrationsIterative.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 6.8753388 -start = 6.557638 -timeSinceLastCheckpoint = 0.2369545999999998 +checkpoint = 5.8250681 +start = 5.4701896 +timeSinceLastCheckpoint = 0.26114240000000066 iterationNumber = 5 __var_list__ = ['referenceFileNamesList','referenceFormsList','collectedFileName','referencePatternTimeRanges','ionizationDataFileName','iterativeAnalysis','iterationNumber','iterationSuffix','unusedMolecules','oldReferenceFileName','oldCollectedFileName','nextRefFileName','nextExpFileName','preProcessing','dataAnalysis','dataSimulation','grapher','stopAtGraphs','timeRangeLimit','timeRangeStart','timeRangeFinish','specificMolecules','chosenMoleculesNames','specificMassFragments','chosenMassFragments','moleculeLikelihoods','sensitivityValues','linearBaselineCorrectionSemiAutomatic','baselineType','massesToBackgroundCorrect','earlyBaselineTimes','lateBaselineTimes','backgroundMassFragment','backgroundSlopes','backgroundIntercepts','interpolateYorN','marginalChangeRestriction','ignorableDeltaYThreshold','dataLowerBound','dataUpperBound','dataRangeSpecifierYorN','signalOrConcentrationRange','csvFile','moleculesToRestrict','csvFileName','bruteIncrements','permutationNum','maxPermutations','scaleRawDataOption','scaleRawDataFactor','measuredReferenceYorN','referenceFileExistingTuning','referenceFileDesiredTuning','referenceCorrectionCoefficients','referenceCorrectionCoefficients_cov','extractReferencePatternFromDataOption','rpcMoleculesToChange','rpcMoleculesToChangeMF','rpcTimeRanges','minimalReferenceValue','referenceValueThreshold','referenceSignificantFragmentThresholds','lowerBoundThresholdChooser','massesToLowerBoundThresholdFilter','lowerBoundThresholdPercentage','lowerBoundThresholdAbsolute','dataSmootherYorN','dataSmootherChoice','dataSmootherTimeRadius','dataSmootherPointRadius','dataSmootherHeadersToConfineTo','polynomialOrder','rawSignalThresholdMethod','rawSignalThresholdValue','sensitivityThresholdValue','rawSignalThresholdDivider','rawSignalThresholdLimit','rawSignalThresholdLimitPercent','negativeAnalyzerYorN','NegativeAnalyzerTopNContributors','NegativeAnalyzerBaseNumberOfGridIntervals','calculateUncertaintiesInConcentrations','referenceFileUncertainties','collectedFileUncertainties','referenceCorrectionCoefficientsUncertainties','referenceCorrectionCoefficientsIonizationUncertainties','answer','uniqueOrCommon','slsWeighting','slsFinish','slsUniquePositiveConcentrationsOnly','bruteOption','distinguished','fullBrute','SLSUniqueExport','implicitSLScorrection','finalOptimization','concentrationFinder','moleculesTSC_List','TSC_List_Type','moleculeSignalTSC_List','massNumberTSC_List','moleculeConcentrationTSC_List','unitsTSC','preProcessedDataOutputName','resolvedScaledConcentrationsOutputName','scaledConcentrationsPercentages','concentrationsOutputName','simulatedSignalsOutputName','TotalConcentrationsOutputName','ExportAtEachStep','generatePercentages','checkpoint','start','timeSinceLastCheckpoint','iterationNumber'] diff --git a/UnitTests/IterativeAnalysisScaleRawData/_iter_7/LogFile.txt b/UnitTests/IterativeAnalysisScaleRawData/_iter_7/LogFile.txt index 05947636..0ed94b70 100644 --- a/UnitTests/IterativeAnalysisScaleRawData/_iter_7/LogFile.txt +++ b/UnitTests/IterativeAnalysisScaleRawData/_iter_7/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:46:02 2020 +Wed Jul 1 01:32:49 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2_iter_7.csv'] form = ['xyyy'] @@ -21,5 +21,5 @@ scaleRawDataFactor = 1000.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.61266 seconds +Run Time 0.69447 seconds ###################################################################### diff --git a/UnitTests/IterativeAnalysisScaleRawData/_iter_7/UserInput_iter_7.py b/UnitTests/IterativeAnalysisScaleRawData/_iter_7/UserInput_iter_7.py index e9c337f4..ff5e1f08 100644 --- a/UnitTests/IterativeAnalysisScaleRawData/_iter_7/UserInput_iter_7.py +++ b/UnitTests/IterativeAnalysisScaleRawData/_iter_7/UserInput_iter_7.py @@ -110,9 +110,9 @@ TotalConcentrationsOutputName = 'TotalConcentrationsIterative.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 7.2683353 -start = 6.9777378 -timeSinceLastCheckpoint = 0.22159450000000014 +checkpoint = 6.2883884 +start = 5.9325588 +timeSinceLastCheckpoint = 0.2710056999999999 iterationNumber = 6 __var_list__ = ['referenceFileNamesList','referenceFormsList','collectedFileName','referencePatternTimeRanges','ionizationDataFileName','iterativeAnalysis','iterationNumber','iterationSuffix','unusedMolecules','oldReferenceFileName','oldCollectedFileName','nextRefFileName','nextExpFileName','preProcessing','dataAnalysis','dataSimulation','grapher','stopAtGraphs','timeRangeLimit','timeRangeStart','timeRangeFinish','specificMolecules','chosenMoleculesNames','specificMassFragments','chosenMassFragments','moleculeLikelihoods','sensitivityValues','linearBaselineCorrectionSemiAutomatic','baselineType','massesToBackgroundCorrect','earlyBaselineTimes','lateBaselineTimes','backgroundMassFragment','backgroundSlopes','backgroundIntercepts','interpolateYorN','marginalChangeRestriction','ignorableDeltaYThreshold','dataLowerBound','dataUpperBound','dataRangeSpecifierYorN','signalOrConcentrationRange','csvFile','moleculesToRestrict','csvFileName','bruteIncrements','permutationNum','maxPermutations','scaleRawDataOption','scaleRawDataFactor','measuredReferenceYorN','referenceFileExistingTuning','referenceFileDesiredTuning','referenceCorrectionCoefficients','referenceCorrectionCoefficients_cov','extractReferencePatternFromDataOption','rpcMoleculesToChange','rpcMoleculesToChangeMF','rpcTimeRanges','minimalReferenceValue','referenceValueThreshold','referenceSignificantFragmentThresholds','lowerBoundThresholdChooser','massesToLowerBoundThresholdFilter','lowerBoundThresholdPercentage','lowerBoundThresholdAbsolute','dataSmootherYorN','dataSmootherChoice','dataSmootherTimeRadius','dataSmootherPointRadius','dataSmootherHeadersToConfineTo','polynomialOrder','rawSignalThresholdMethod','rawSignalThresholdValue','sensitivityThresholdValue','rawSignalThresholdDivider','rawSignalThresholdLimit','rawSignalThresholdLimitPercent','negativeAnalyzerYorN','NegativeAnalyzerTopNContributors','NegativeAnalyzerBaseNumberOfGridIntervals','calculateUncertaintiesInConcentrations','referenceFileUncertainties','collectedFileUncertainties','referenceCorrectionCoefficientsUncertainties','referenceCorrectionCoefficientsIonizationUncertainties','answer','uniqueOrCommon','slsWeighting','slsFinish','slsUniquePositiveConcentrationsOnly','bruteOption','distinguished','fullBrute','SLSUniqueExport','implicitSLScorrection','finalOptimization','concentrationFinder','moleculesTSC_List','TSC_List_Type','moleculeSignalTSC_List','massNumberTSC_List','moleculeConcentrationTSC_List','unitsTSC','preProcessedDataOutputName','resolvedScaledConcentrationsOutputName','scaledConcentrationsPercentages','concentrationsOutputName','simulatedSignalsOutputName','TotalConcentrationsOutputName','ExportAtEachStep','generatePercentages','checkpoint','start','timeSinceLastCheckpoint','iterationNumber'] diff --git a/UnitTests/IterativeAnalysisScaleRawData/_iter_8/UserInput_iter_8.py b/UnitTests/IterativeAnalysisScaleRawData/_iter_8/UserInput_iter_8.py index b295cda0..0e5e1559 100644 --- a/UnitTests/IterativeAnalysisScaleRawData/_iter_8/UserInput_iter_8.py +++ b/UnitTests/IterativeAnalysisScaleRawData/_iter_8/UserInput_iter_8.py @@ -110,9 +110,9 @@ TotalConcentrationsOutputName = 'TotalConcentrationsIterative.csv' ExportAtEachStep = 'yes' generatePercentages = 'no' -checkpoint = 7.9802898 -start = 7.3676264 -timeSinceLastCheckpoint = 0.5486165999999999 +checkpoint = 7.089885 +start = 6.3954129 +timeSinceLastCheckpoint = 0.6072645999999997 iterationNumber = 7 __var_list__ = ['referenceFileNamesList','referenceFormsList','collectedFileName','referencePatternTimeRanges','ionizationDataFileName','iterativeAnalysis','iterationNumber','iterationSuffix','unusedMolecules','oldReferenceFileName','oldCollectedFileName','nextRefFileName','nextExpFileName','preProcessing','dataAnalysis','dataSimulation','grapher','stopAtGraphs','timeRangeLimit','timeRangeStart','timeRangeFinish','specificMolecules','chosenMoleculesNames','specificMassFragments','chosenMassFragments','moleculeLikelihoods','sensitivityValues','linearBaselineCorrectionSemiAutomatic','baselineType','massesToBackgroundCorrect','earlyBaselineTimes','lateBaselineTimes','backgroundMassFragment','backgroundSlopes','backgroundIntercepts','interpolateYorN','marginalChangeRestriction','ignorableDeltaYThreshold','dataLowerBound','dataUpperBound','dataRangeSpecifierYorN','signalOrConcentrationRange','csvFile','moleculesToRestrict','csvFileName','bruteIncrements','permutationNum','maxPermutations','scaleRawDataOption','scaleRawDataFactor','measuredReferenceYorN','referenceFileExistingTuning','referenceFileDesiredTuning','referenceCorrectionCoefficients','referenceCorrectionCoefficients_cov','extractReferencePatternFromDataOption','rpcMoleculesToChange','rpcMoleculesToChangeMF','rpcTimeRanges','minimalReferenceValue','referenceValueThreshold','referenceSignificantFragmentThresholds','lowerBoundThresholdChooser','massesToLowerBoundThresholdFilter','lowerBoundThresholdPercentage','lowerBoundThresholdAbsolute','dataSmootherYorN','dataSmootherChoice','dataSmootherTimeRadius','dataSmootherPointRadius','dataSmootherHeadersToConfineTo','polynomialOrder','rawSignalThresholdMethod','rawSignalThresholdValue','sensitivityThresholdValue','rawSignalThresholdDivider','rawSignalThresholdLimit','rawSignalThresholdLimitPercent','negativeAnalyzerYorN','NegativeAnalyzerTopNContributors','NegativeAnalyzerBaseNumberOfGridIntervals','calculateUncertaintiesInConcentrations','referenceFileUncertainties','collectedFileUncertainties','referenceCorrectionCoefficientsUncertainties','referenceCorrectionCoefficientsIonizationUncertainties','answer','uniqueOrCommon','slsWeighting','slsFinish','slsUniquePositiveConcentrationsOnly','bruteOption','distinguished','fullBrute','SLSUniqueExport','implicitSLScorrection','finalOptimization','concentrationFinder','moleculesTSC_List','TSC_List_Type','moleculeSignalTSC_List','massNumberTSC_List','moleculeConcentrationTSC_List','unitsTSC','preProcessedDataOutputName','resolvedScaledConcentrationsOutputName','scaledConcentrationsPercentages','concentrationsOutputName','simulatedSignalsOutputName','TotalConcentrationsOutputName','ExportAtEachStep','generatePercentages','checkpoint','start','timeSinceLastCheckpoint','iterationNumber'] \ No newline at end of file diff --git a/UnitTests/NegativeAnalyzer/LogFile.txt b/UnitTests/NegativeAnalyzer/LogFile.txt index 0a3ff935..de38d81d 100644 --- a/UnitTests/NegativeAnalyzer/LogFile.txt +++ b/UnitTests/NegativeAnalyzer/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:46:13 2020 +Wed Jul 1 01:33:03 2020 referenceFileName = ['ConvertedSpectra.csv'] form = ['xyyy'] @@ -20,5 +20,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 6.33832 seconds +Run Time 8.10364 seconds ###################################################################### diff --git a/UnitTests/ReferencePatternTimeChooser/LogFile.txt b/UnitTests/ReferencePatternTimeChooser/LogFile.txt index 1c05309a..d30d10c8 100644 --- a/UnitTests/ReferencePatternTimeChooser/LogFile.txt +++ b/UnitTests/ReferencePatternTimeChooser/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:46:17 2020 +Wed Jul 1 01:33:08 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2.csv', 'AcetaldehydeNISTRefMixed2Edit.csv'] form = ['xyyy', 'xyyy'] @@ -14,5 +14,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.53551 seconds +Run Time 0.51225 seconds ###################################################################### diff --git a/UnitTests/TuningCorrector/LogFile.txt b/UnitTests/TuningCorrector/LogFile.txt index e2ba737b..be304cff 100644 --- a/UnitTests/TuningCorrector/LogFile.txt +++ b/UnitTests/TuningCorrector/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:46:40 2020 +Wed Jul 1 01:33:22 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2.csv'] form = ['xyyy'] @@ -21,5 +21,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.26147 seconds +Run Time 0.19553 seconds ###################################################################### diff --git a/UnitTests/excludeMoleculesIfSignificantFragmentNotObserved/LogFile.txt b/UnitTests/excludeMoleculesIfSignificantFragmentNotObserved/LogFile.txt index 180b4cb9..618d9408 100644 --- a/UnitTests/excludeMoleculesIfSignificantFragmentNotObserved/LogFile.txt +++ b/UnitTests/excludeMoleculesIfSignificantFragmentNotObserved/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:44:36 2020 +Wed Jul 1 01:31:42 2020 referenceFileName = ['AcetaldehydeNISTRefMixed2.csv'] form = ['xyyy'] @@ -23,5 +23,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 1.50836 seconds +Run Time 1.33232 seconds ###################################################################### diff --git a/UnitTests/implicitSLScorrection/LogFile.txt b/UnitTests/implicitSLScorrection/LogFile.txt index 50263198..32077d55 100644 --- a/UnitTests/implicitSLScorrection/LogFile.txt +++ b/UnitTests/implicitSLScorrection/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:45:08 2020 +Wed Jul 1 01:32:11 2020 referenceFileName = ['ConvertedSpectra.csv'] form = ['xyyy'] @@ -21,5 +21,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 3.09461 seconds +Run Time 2.39434 seconds ###################################################################### diff --git a/UnitTests/implicitSLScorrection/ScaledConcentrationsExpected_test_1.csv b/UnitTests/implicitSLScorrection/ScaledConcentrationsExpected_test_1.csv index f8f0d53b..030ddae1 100644 --- a/UnitTests/implicitSLScorrection/ScaledConcentrationsExpected_test_1.csv +++ b/UnitTests/implicitSLScorrection/ScaledConcentrationsExpected_test_1.csv @@ -1,4 +1,4 @@ time-s,2buten1ol(crotyl alcohol) Concentration Relative to CO,2butenalE(crotonaldehyde) Concentration Relative to CO,13butadiene Concentration Relative to CO -5618.562,0.000111929,7.11E-08,-9.80E-06 -5638.531,0.000122938,6.80E-08,-1.10E-05 -5658.5,0.000114497,6.99E-08,-1.02E-05 +5618.562,0.00011192850793748784,7.113794208230225e-08,-9.800021800853363e-06 +5638.531,0.00012293786937396205,6.801785690325391e-08,-1.1009070906489599e-05 +5658.5,0.00011449735893933183,6.988990801068291e-08,-1.0195242174964166e-05 diff --git a/UnitTests/implicitSLScorrection/ScaledConcentrations_Statistics.csv b/UnitTests/implicitSLScorrection/ScaledConcentrations_Statistics.csv index 07cab023..d84bbe30 100644 --- a/UnitTests/implicitSLScorrection/ScaledConcentrations_Statistics.csv +++ b/UnitTests/implicitSLScorrection/ScaledConcentrations_Statistics.csv @@ -1,7 +1,7 @@ ScaledConcentrations_Means,0.00011938773852288151,-2.40143736921601e-06,-1.0031741228744793e-05 ScaledConcentrations_StdDevs,4.821253802374341e-06,1.0105251753809415e-07,4.911840265906489e-07 ScaledConcentrations_StdErrs,2.7835521806323326e-06,5.834269820290804e-08,2.8358522997375545e-07 -ScaledConcentrations_absolute_uncertainties_Means,2.1793172913549062e-05,1.2355614308774202e-06,3.4865651983311238e-06 -ScaledConcentrations_absolute_uncertainties_StdDevs,8.800733811935106e-07,4.989565492411669e-08,1.4097614222951095e-07 -ScaledConcentrations_relative_uncertainties_Means,0.1825411318045215,-0.5145091213770818,-0.3475533428175734 -ScaledConcentrations_relative_uncertainties_StdDevs,0.007371555840509017,-0.020777412546222673,-0.014053008248015822 +ScaledConcentrations_absolute_uncertainties_Means,2.2148154213415823e-05,1.2355663071320983e-06,3.5104179072314523e-06 +ScaledConcentrations_absolute_uncertainties_StdDevs,8.594980399598494e-07,4.989613349850505e-08,1.395781338873479e-07 +ScaledConcentrations_relative_uncertainties_Means,0.18551447985733452,-0.5145111519337563,-0.34993106652041184 +ScaledConcentrations_relative_uncertainties_StdDevs,0.007199215351542324,-0.02077761183286429,-0.013913649754780646 diff --git a/UnitTests/implicitSLScorrection/ScaledConcentrations_absolute_uncertainties.csv b/UnitTests/implicitSLScorrection/ScaledConcentrations_absolute_uncertainties.csv index 1bc2a004..35a1a4a3 100644 --- a/UnitTests/implicitSLScorrection/ScaledConcentrations_absolute_uncertainties.csv +++ b/UnitTests/implicitSLScorrection/ScaledConcentrations_absolute_uncertainties.csv @@ -1,4 +1,4 @@ time-s,2buten1ol(crotyl alcohol) Concentration Relative to CO,2butenalE(crotonaldehyde) Concentration Relative to CO,13butadiene Concentration Relative to CO -5618.562,2.094616724695074e-05,1.1875408308616417e-06,3.350774647126946e-06 -5638.531,2.3006441398792405e-05,1.3043476289896832e-06,3.680880819090241e-06 -5658.5,2.1426910094904045e-05,1.214795832780936e-06,3.4280401287761853e-06 +5618.562,2.1302748662933185e-05,1.1875464436921236e-06,3.374743015158573e-06 +5638.531,2.332721167559449e-05,1.3043535293413012e-06,3.7024218782855914e-06 +5658.5,2.181450230171979e-05,1.21479894836287e-06,3.4540888282501917e-06 diff --git a/UnitTests/implicitSLScorrection/ScaledConcentrations_relative_uncertainties.csv b/UnitTests/implicitSLScorrection/ScaledConcentrations_relative_uncertainties.csv index 2a6060d7..3894a497 100644 --- a/UnitTests/implicitSLScorrection/ScaledConcentrations_relative_uncertainties.csv +++ b/UnitTests/implicitSLScorrection/ScaledConcentrations_relative_uncertainties.csv @@ -1,4 +1,4 @@ time-s,2buten1ol(crotyl alcohol)Percent,2butenalE(crotonaldehyde)Percent,13butadienePercent -5618.562,0.1871388052331511,16.693494302769253,0.34191501970283045 -5638.531,0.18713876786663355,19.176546988902327,0.33434981483500525 -5658.5,0.18713890253361584,17.38156290884301,0.3362392054986408 +5618.562,0.19032460143961527,16.693573203427857,0.3443607661020416 +5638.531,0.18974797427663198,19.176633735999143,0.33630647942353586 +5658.5,0.1905240653915741,17.38160748726674,0.33879419134664474 diff --git a/UnitTests/implicitSLScorrection/ScaledConcentrations_relative_uncertainties_test_1.csv b/UnitTests/implicitSLScorrection/ScaledConcentrations_relative_uncertainties_test_1.csv index fc79c6ea..647732a4 100644 --- a/UnitTests/implicitSLScorrection/ScaledConcentrations_relative_uncertainties_test_1.csv +++ b/UnitTests/implicitSLScorrection/ScaledConcentrations_relative_uncertainties_test_1.csv @@ -1,4 +1,4 @@ time-s,2buten1ol(crotyl alcohol)Percent,2butenalE(crotonaldehyde)Percent,13butadienePercent -5618.562,0.18671458,0.029824099,0.341591945 -5638.531,0.186714542,0.029894581,0.334033978 -5658.5,0.186714677,0.030783571,0.335921561 +5618.562,0.18990749245927513,0.05936108555849889,0.34403998824479126 +5638.531,0.18932959494254092,0.06496701529541216,0.33599248208977445 +5658.5,0.19010739404966356,0.04997314892312148,0.33847894477655865 diff --git a/UnitTests/implicitSLScorrection/ScaledConcentrations_relative_uncertainties_test_2.csv b/UnitTests/implicitSLScorrection/ScaledConcentrations_relative_uncertainties_test_2.csv index 80ea3a31..3894a497 100644 --- a/UnitTests/implicitSLScorrection/ScaledConcentrations_relative_uncertainties_test_2.csv +++ b/UnitTests/implicitSLScorrection/ScaledConcentrations_relative_uncertainties_test_2.csv @@ -1,4 +1,4 @@ time-s,2buten1ol(crotyl alcohol)Percent,2butenalE(crotonaldehyde)Percent,13butadienePercent -5618.562,0.187138805,16.6934943,0.34191502 -5638.531,0.187138768,19.17654699,0.334349815 -5658.5,0.187138903,17.38156291,0.336239205 +5618.562,0.19032460143961527,16.693573203427857,0.3443607661020416 +5638.531,0.18974797427663198,19.176633735999143,0.33630647942353586 +5658.5,0.1905240653915741,17.38160748726674,0.33879419134664474 diff --git a/UnitTests/implicitSLScorrection/calculated_resultObj1.p b/UnitTests/implicitSLScorrection/calculated_resultObj1.p index 35bf7db5..01b274a0 100644 Binary files a/UnitTests/implicitSLScorrection/calculated_resultObj1.p and b/UnitTests/implicitSLScorrection/calculated_resultObj1.p differ diff --git a/UnitTests/implicitSLScorrection/calculated_resultObj2.p b/UnitTests/implicitSLScorrection/calculated_resultObj2.p index b9cc3d9d..78c09551 100644 Binary files a/UnitTests/implicitSLScorrection/calculated_resultObj2.p and b/UnitTests/implicitSLScorrection/calculated_resultObj2.p differ diff --git a/UnitTests/implicitSLScorrection/calculated_resultStr1.txt b/UnitTests/implicitSLScorrection/calculated_resultStr1.txt index 86778327..e1214a42 100644 --- a/UnitTests/implicitSLScorrection/calculated_resultStr1.txt +++ b/UnitTests/implicitSLScorrection/calculated_resultStr1.txt @@ -3,6 +3,6 @@ [ 5.63853100e+03, 1.22937869e-04, 6.80178569e-08, -1.10090709e-05], [ 5.65850000e+03, 1.14497359e-04, 6.98899080e-08, - -1.01952422e-05]]), array([[5.61856200e+03, 1.86714580e-01, 2.98240987e-02, 3.41591945e-01], - [5.63853100e+03, 1.86714542e-01, 2.98945814e-02, 3.34033978e-01], - [5.65850000e+03, 1.86714677e-01, 3.07835715e-02, 3.35921561e-01]])) \ No newline at end of file + -1.01952422e-05]]), array([[5.61856200e+03, 1.89907492e-01, 5.93610856e-02, 3.44039988e-01], + [5.63853100e+03, 1.89329595e-01, 6.49670153e-02, 3.35992482e-01], + [5.65850000e+03, 1.90107394e-01, 4.99731489e-02, 3.38478945e-01]])) \ No newline at end of file diff --git a/UnitTests/implicitSLScorrection/calculated_resultStr2.txt b/UnitTests/implicitSLScorrection/calculated_resultStr2.txt index 2e137d44..20854c0d 100644 --- a/UnitTests/implicitSLScorrection/calculated_resultStr2.txt +++ b/UnitTests/implicitSLScorrection/calculated_resultStr2.txt @@ -3,6 +3,6 @@ [ 5.63853100e+03, 1.26034325e-04, -2.54067423e-06, -1.06891631e-05], [ 5.65850000e+03, 1.17381222e-04, -2.35969795e-06, - -9.89729817e-06]]), array([[5.61856200e+03, 1.87138805e-01, 1.66934943e+01, 3.41915020e-01], - [5.63853100e+03, 1.87138768e-01, 1.91765470e+01, 3.34349815e-01], - [5.65850000e+03, 1.87138903e-01, 1.73815629e+01, 3.36239205e-01]])) \ No newline at end of file + -9.89729817e-06]]), array([[5.61856200e+03, 1.90324601e-01, 1.66935732e+01, 3.44360766e-01], + [5.63853100e+03, 1.89747974e-01, 1.91766337e+01, 3.36306479e-01], + [5.65850000e+03, 1.90524065e-01, 1.73816075e+01, 3.38794191e-01]])) \ No newline at end of file diff --git a/UnitTests/implicitSLScorrection/expected_resultObj1.p b/UnitTests/implicitSLScorrection/expected_resultObj1.p index e199b6a5..01b274a0 100644 Binary files a/UnitTests/implicitSLScorrection/expected_resultObj1.p and b/UnitTests/implicitSLScorrection/expected_resultObj1.p differ diff --git a/UnitTests/implicitSLScorrection/expected_resultObj2.p b/UnitTests/implicitSLScorrection/expected_resultObj2.p index c2647a9f..7a1f89ba 100644 Binary files a/UnitTests/implicitSLScorrection/expected_resultObj2.p and b/UnitTests/implicitSLScorrection/expected_resultObj2.p differ diff --git a/UnitTests/implicitSLScorrection/expected_resultStr1.txt b/UnitTests/implicitSLScorrection/expected_resultStr1.txt index e2247265..e1214a42 100644 --- a/UnitTests/implicitSLScorrection/expected_resultStr1.txt +++ b/UnitTests/implicitSLScorrection/expected_resultStr1.txt @@ -1,5 +1,8 @@ -(array([[ 5.618562e+03, 1.119290e-04, 7.110000e-08, -9.800000e-06], - [ 5.638531e+03, 1.229380e-04, 6.800000e-08, -1.100000e-05], - [ 5.658500e+03, 1.144970e-04, 6.990000e-08, -1.020000e-05]]), array([[5.61856200e+03, 1.86714580e-01, 2.98240990e-02, 3.41591945e-01], - [5.63853100e+03, 1.86714542e-01, 2.98945810e-02, 3.34033978e-01], - [5.65850000e+03, 1.86714677e-01, 3.07835710e-02, 3.35921561e-01]])) \ No newline at end of file +(array([[ 5.61856200e+03, 1.11928508e-04, 7.11379421e-08, + -9.80002180e-06], + [ 5.63853100e+03, 1.22937869e-04, 6.80178569e-08, + -1.10090709e-05], + [ 5.65850000e+03, 1.14497359e-04, 6.98899080e-08, + -1.01952422e-05]]), array([[5.61856200e+03, 1.89907492e-01, 5.93610856e-02, 3.44039988e-01], + [5.63853100e+03, 1.89329595e-01, 6.49670153e-02, 3.35992482e-01], + [5.65850000e+03, 1.90107394e-01, 4.99731489e-02, 3.38478945e-01]])) \ No newline at end of file diff --git a/UnitTests/implicitSLScorrection/expected_resultStr2.txt b/UnitTests/implicitSLScorrection/expected_resultStr2.txt index 1b3570f0..63141cb6 100644 --- a/UnitTests/implicitSLScorrection/expected_resultStr2.txt +++ b/UnitTests/implicitSLScorrection/expected_resultStr2.txt @@ -1,5 +1,5 @@ (array([[ 5.618562e+03, 1.147480e-04, -2.300000e-06, -9.510000e-06], [ 5.638531e+03, 1.260340e-04, -2.540000e-06, -1.070000e-05], - [ 5.658500e+03, 1.173810e-04, -2.360000e-06, -9.900000e-06]]), array([[5.61856200e+03, 1.87138805e-01, 1.66934943e+01, 3.41915020e-01], - [5.63853100e+03, 1.87138768e-01, 1.91765470e+01, 3.34349815e-01], - [5.65850000e+03, 1.87138903e-01, 1.73815629e+01, 3.36239205e-01]])) \ No newline at end of file + [ 5.658500e+03, 1.173810e-04, -2.360000e-06, -9.900000e-06]]), array([[5.61856200e+03, 1.90324601e-01, 1.66935732e+01, 3.44360766e-01], + [5.63853100e+03, 1.89747974e-01, 1.91766337e+01, 3.36306479e-01], + [5.65850000e+03, 1.90524065e-01, 1.73816075e+01, 3.38794191e-01]])) \ No newline at end of file diff --git a/UnitTests/referenceSignificantFragmentThreshold/LogFile.txt b/UnitTests/referenceSignificantFragmentThreshold/LogFile.txt index e791bf7a..9d287fe3 100644 --- a/UnitTests/referenceSignificantFragmentThreshold/LogFile.txt +++ b/UnitTests/referenceSignificantFragmentThreshold/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:46:20 2020 +Wed Jul 1 01:33:11 2020 referenceFileName = ['reference_measured_EthyleneExtracted.csv'] form = ['xyyy'] @@ -27,5 +27,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 0.15245 seconds +Run Time 0.12604 seconds ###################################################################### diff --git a/UnitTests/slsUniquePositiveConcentrationsOnly/LogFile.txt b/UnitTests/slsUniquePositiveConcentrationsOnly/LogFile.txt index f8080d6d..34bd3d61 100644 --- a/UnitTests/slsUniquePositiveConcentrationsOnly/LogFile.txt +++ b/UnitTests/slsUniquePositiveConcentrationsOnly/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:46:35 2020 +Wed Jul 1 01:33:19 2020 referenceFileName = ['ConvertedSpectra.csv'] form = ['xyyy'] @@ -20,5 +20,5 @@ scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 3.30135 seconds +Run Time 1.72554 seconds ###################################################################### diff --git a/UnitTests/uncertainties/ExportedIonizationEfficienciesSourcesTypes.csv b/UnitTests/uncertainties/ExportedIonizationEfficienciesSourcesTypes.csv deleted file mode 100644 index 89bb8649..00000000 --- a/UnitTests/uncertainties/ExportedIonizationEfficienciesSourcesTypes.csv +++ /dev/null @@ -1,3 +0,0 @@ -Molecule,2buten1ol(crotyl alcohol),2butenalE(crotonaldehyde),2buteneE,13butadiene,acetaldehyde,acetone,diethylether,ethanol -Ionization Efficiency,2.1142857142857143,2.0285714285714285,1.7714285714285714,1.685714285714286,1.4285714285714284,1.7714285714285714,2.2,1.5142857142857142 -Method to Obtain Ionization Efficiency,MadixAndKo,MadixAndKo,MadixAndKo,MadixAndKo,MadixAndKo,MadixAndKo,MadixAndKo,MadixAndKo diff --git a/UnitTests/uncertainties/LogFile.txt b/UnitTests/uncertainties/LogFile.txt index 6ac2feeb..eaeb866c 100644 --- a/UnitTests/uncertainties/LogFile.txt +++ b/UnitTests/uncertainties/LogFile.txt @@ -1,4 +1,4 @@ -Tue Jun 30 09:47:51 2020 +Wed Jul 1 01:35:03 2020 referenceFileName = ['ConvertedSpectra.csv'] form = ['xyyy'] @@ -8,16 +8,16 @@ timeRangeStart = 5600.0 timeRangeFinish = 5670.0 specificMolecules = yes chosenMoleculesNames = ['2buten1ol(crotyl alcohol)', '2butenalE(crotonaldehyde)', '13butadiene', 'acetaldehyde', 'diethylether', 'ethanol', '2buteneE', 'acetone'] -specificMassFragments = yes -chosenMassFragments = [44, 46, 54, 56, 58, 59, 70, 71] minimalReferenceValue = yes -referenceValueThreshold = [0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5] +referenceValueThreshold = [2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0] referenceSignificantFragmentThresholds = [5.0, 5.0, 5.0, 5.0, 5.0, 5.0, 5.0, 5.0] -answer = inverse -distinguished = yes +answer = sls +uniqueOrCommon = unique +slsFinish = brute +bruteOption = ssr scaleRawDataFactor = 1.0 resolvedScaledConcentrationsOutputName = ScaledConcentrations.csv concentrationsOutputName = ResolvedConcentrations.csv simulatedSignalsOutputName = SimulatedRawSignals.csv -Run Time 4.56078 seconds +Run Time 3.53250 seconds ###################################################################### diff --git a/UnitTests/uncertainties/ScaledConcentrations.csv b/UnitTests/uncertainties/ScaledConcentrations.csv index 03faddd4..f6d623d8 100644 --- a/UnitTests/uncertainties/ScaledConcentrations.csv +++ b/UnitTests/uncertainties/ScaledConcentrations.csv @@ -1,4 +1,4 @@ time-s,2buten1ol(crotyl alcohol) Concentration Relative to CO,2butenalE(crotonaldehyde) Concentration Relative to CO,2buteneE Concentration Relative to CO,13butadiene Concentration Relative to CO,acetaldehyde Concentration Relative to CO,acetone Concentration Relative to CO,diethylether Concentration Relative to CO,ethanol Concentration Relative to CO -5618.562,3.00475659633959e-08,7.138852491053466e-08,6.585464158196315e-07,1.7353803234236243e-06,1.0076067409415692e-05,4.814404380115994e-07,9.028051639968626e-09,2.5810731916313504e-07 -5638.531,3.175055000939349e-08,6.819222277741887e-08,6.707417198162914e-07,1.662447095319272e-06,1.106883546093475e-05,5.051270436160026e-07,8.335391394793612e-09,2.560683044769478e-07 -5658.5,1.0492113571252834e-08,7.054695422376618e-08,6.21960503829652e-07,1.608716880422538e-06,1.0310767735022594e-05,4.636544388600922e-07,1.0868778511632363e-08,2.466573762461332e-07 +5618.562,3.2773680151700805e-08,7.113794208230225e-08,6.520794633211792e-07,1.724015065305746e-06,9.95357064564074e-06,4.665874681767787e-07,4.314438336273446e-08,2.525383099467962e-07 +5638.531,2.442566728287135e-08,6.801785690325391e-08,6.641550089382382e-07,1.6525780980213571e-06,1.0934841035910883e-05,4.900490052391749e-07,4.3023530748273026e-08,2.5051800346722184e-07 +5658.5,3.246449448989231e-08,6.988990801068291e-08,6.158528264700026e-07,1.5962466395257118e-06,1.0183651614511757e-05,4.4840792675428927e-07,4.2479693983196536e-08,2.4142662430913716e-07 diff --git a/UnitTests/uncertainties/ScaledConcentrationsExpected_test_4.csv b/UnitTests/uncertainties/ScaledConcentrationsExpected_test_4.csv index dfea618d..470a9be2 100644 --- a/UnitTests/uncertainties/ScaledConcentrationsExpected_test_4.csv +++ b/UnitTests/uncertainties/ScaledConcentrationsExpected_test_4.csv @@ -1,4 +1,4 @@ time-s,2buten1ol(crotyl alcohol) Concentration Relative to CO,2butenalE(crotonaldehyde) Concentration Relative to CO,2buteneE Concentration Relative to CO,13butadiene Concentration Relative to CO,acetaldehyde Concentration Relative to CO,acetone Concentration Relative to CO,diethylether Concentration Relative to CO,ethanol Concentration Relative to CO -5618.562,1.60E-08,5.17E-06,9.56E-07,1.71E-06,1.01E-05,-2.11E-06,-5.95E-07,2.53E-07 -5638.531,1.58E-08,5.51E-06,8.16E-07,1.64E-06,1.11E-05,-2.40E-06,-6.42E-07,2.51E-07 -5658.5,2.24E-08,5.48E-06,7.47E-07,1.59E-06,1.03E-05,-2.22E-06,-6.06E-07,2.41E-07 +5618.562,1.6021461398736796e-08,5.17049675142814e-06,9.560179713169145e-07,1.7087880202971565e-06,1.0092969035028743e-05,-2.114070698259615e-06,-5.950676743976726e-07,2.525383099467962e-07 +5638.531,1.584583327586948e-08,5.507926830906805e-06,8.163247422674685e-07,1.6449744377253616e-06,1.1089999601813243e-05,-2.3991733118130946e-06,-6.422477216512171e-07,2.5051800346722184e-07 +5658.5,2.2425521194066784e-08,5.475707241277825e-06,7.471337406765125e-07,1.589959188960244e-06,1.0327302451360389e-05,-2.223030937956081e-06,-6.055013089173012e-07,2.4142662430913716e-07 diff --git a/UnitTests/uncertainties/ScaledConcentrationsExpected_test_5.csv b/UnitTests/uncertainties/ScaledConcentrationsExpected_test_5.csv index f89a4def..f6d623d8 100644 --- a/UnitTests/uncertainties/ScaledConcentrationsExpected_test_5.csv +++ b/UnitTests/uncertainties/ScaledConcentrationsExpected_test_5.csv @@ -1,4 +1,4 @@ time-s,2buten1ol(crotyl alcohol) Concentration Relative to CO,2butenalE(crotonaldehyde) Concentration Relative to CO,2buteneE Concentration Relative to CO,13butadiene Concentration Relative to CO,acetaldehyde Concentration Relative to CO,acetone Concentration Relative to CO,diethylether Concentration Relative to CO,ethanol Concentration Relative to CO -5618.562,3.2773680151700805e-08,7.113794208230225e-08,6.520794633211792e-07,1.724015065305746e-06,9.95357064564074e-06,4.665874681767787e-07,2.0285802155323463e-08,2.525383099467962e-07 -5638.531,2.442566728287135e-08,6.801785690325391e-08,6.641550089382382e-07,1.6525780980213571e-06,1.0934841035910883e-05,4.900490052391749e-07,2.016694003331961e-08,2.5051800346722184e-07 -5658.5,3.246449448989231e-08,6.988990801068291e-08,6.158528264700026e-07,1.5962466395257118e-06,1.0183651614511757e-05,4.4840792675428927e-07,2.167252691203503e-08,2.4142662430913716e-07 +5618.562,3.2773680151700805e-08,7.113794208230225e-08,6.520794633211792e-07,1.724015065305746e-06,9.95357064564074e-06,4.665874681767787e-07,4.314438336273446e-08,2.525383099467962e-07 +5638.531,2.442566728287135e-08,6.801785690325391e-08,6.641550089382382e-07,1.6525780980213571e-06,1.0934841035910883e-05,4.900490052391749e-07,4.3023530748273026e-08,2.5051800346722184e-07 +5658.5,3.246449448989231e-08,6.988990801068291e-08,6.158528264700026e-07,1.5962466395257118e-06,1.0183651614511757e-05,4.4840792675428927e-07,4.2479693983196536e-08,2.4142662430913716e-07 diff --git a/UnitTests/uncertainties/ScaledConcentrations_Statistics.csv b/UnitTests/uncertainties/ScaledConcentrations_Statistics.csv index 46c845c0..d2b36991 100644 --- a/UnitTests/uncertainties/ScaledConcentrations_Statistics.csv +++ b/UnitTests/uncertainties/ScaledConcentrations_Statistics.csv @@ -1,7 +1,7 @@ -ScaledConcentrations_Means,2.409674318134741e-08,7.004256730390657e-08,6.504162131551917e-07,1.6688480997218113e-06,1.0485223535124344e-05,4.834073068292313e-07,9.410740515464867e-09,2.53610999962072e-07 -ScaledConcentrations_StdDevs,9.645015942137407e-09,1.3527481793825567e-09,2.072803101772156e-08,5.1907845208236496e-08,4.236533336515387e-07,1.6988146181368547e-08,1.0690652155076333e-09,4.986920045463732e-09 -ScaledConcentrations_StdErrs,5.568552550531265e-09,7.810095255122953e-10,1.1967334287852455e-08,2.996900840402877e-08,2.445963662267982e-07,9.808110770845844e-09,6.172250899545974e-10,2.8791996306756266e-09 -ScaledConcentrations_absolute_uncertainties_Means,1.8065532525340902e-08,2.4540786535431705e-09,3.271193824948696e-08,5.036689382433999e-08,3.626513393207628e-07,4.4009113031307833e-08,2.5121268501140445e-08,2.4915966976111867e-08 -ScaledConcentrations_absolute_uncertainties_StdDevs,9.326719092687716e-10,5.528751072568248e-11,1.0421784989554112e-09,1.4997992648499416e-09,1.462932884870975e-08,1.549792158655317e-09,8.817147812245265e-10,4.709434565683401e-10 -ScaledConcentrations_relative_uncertainties_Means,0.7497084726090664,0.03503696035148466,0.05029385428570455,0.03018063407492623,0.03458689632184958,0.09103940385173886,2.6694252657225155,0.09824481974298471 -ScaledConcentrations_relative_uncertainties_StdDevs,0.03870530976944328,0.0007893415797538715,0.0016023255230674018,0.0008987032822819229,0.0013952329008249666,0.003205975864992039,0.09369239113283233,0.0018569520116981147 +ScaledConcentrations_Means,2.9887947308154824e-08,6.96819023320797e-08,6.440290995764733e-07,1.6576132676176047e-06,1.0357354432021128e-05,4.6834813339008095e-07,4.288253603140134e-08,2.481609792410517e-07 +ScaledConcentrations_StdDevs,3.864477217712212e-09,1.2822331178787676e-09,2.0524480912887707e-08,5.2282612509477474e-08,4.190086684172929e-07,1.7045425795817866e-08,2.890935551650164e-10,4.832808833353131e-09 +ScaledConcentrations_StdErrs,2.231156961923322e-09,7.402976357711596e-10,1.1849814580033055e-08,3.018538040628372e-08,2.419147675035107e-07,9.841181171667236e-09,1.6690824189550814e-10,2.7902234808784316e-09 +ScaledConcentrations_absolute_uncertainties_Means,4.450881951028723e-09,4.044787132479684e-09,3.4087676917521034e-08,5.2684553805186685e-08,4.894970285077822e-07,4.307366374409766e-08,4.153280611035445e-09,2.522270637693009e-08 +ScaledConcentrations_absolute_uncertainties_StdDevs,1.4020015765533743e-10,3.985644265410484e-10,1.1955563125435674e-09,1.446759173291508e-09,9.46518073876438e-09,1.5065883692334567e-09,2.179360320888103e-10,4.159010075901047e-10 +ScaledConcentrations_relative_uncertainties_Means,0.14891895736895638,0.058046451045547474,0.05292878371480076,0.0317833808611506,0.047260816622673216,0.09196932937965224,0.09685249510416423,0.10163848665518829 +ScaledConcentrations_relative_uncertainties_StdDevs,0.004690859369157289,0.005719769598734964,0.001856370020127646,0.0008727965693535106,0.0009138608513291315,0.0032168130111423746,0.005082162862971154,0.001675932327725538 diff --git a/UnitTests/uncertainties/ScaledConcentrations_absolute_uncertainties.csv b/UnitTests/uncertainties/ScaledConcentrations_absolute_uncertainties.csv index 12bd2720..c1a28b3c 100644 --- a/UnitTests/uncertainties/ScaledConcentrations_absolute_uncertainties.csv +++ b/UnitTests/uncertainties/ScaledConcentrations_absolute_uncertainties.csv @@ -1,4 +1,4 @@ time-s,2buten1ol(crotyl alcohol) Concentration Relative to CO,2butenalE(crotonaldehyde) Concentration Relative to CO,2buteneE Concentration Relative to CO,13butadiene Concentration Relative to CO,acetaldehyde Concentration Relative to CO,acetone Concentration Relative to CO,diethylether Concentration Relative to CO,ethanol Concentration Relative to CO -5618.562,1.8915003710488227e-08,2.5220439534919923e-09,3.312089752237814e-08,5.215395145112078e-08,3.485505319779878e-07,4.383408604005556e-08,2.50191370296783e-08,2.5326462814854956e-08 -5638.531,1.8514647243010292e-08,2.453571394014783e-09,3.373374090940084e-08,5.046276661353072e-08,3.828128572871671e-07,4.598866451989133e-08,2.624858156209349e-08,2.5164923288014935e-08 -5658.5,1.6766946622524184e-08,2.3866206131227365e-09,3.128117631668189e-08,4.848396340836847e-08,3.565906286971335e-07,4.220458853397659e-08,2.409608691164954e-08,2.4256514825465712e-08 +5618.562,4.535086739559161e-09,4.222825466403082e-09,3.476998164063212e-08,5.432516915323653e-08,4.761636137986055e-07,4.3105584599101006e-08,4.356359128033546e-09,2.5592813051914483e-08 +5638.531,4.253324445875247e-09,4.418917149794852e-09,3.5086254955452406e-08,5.2922997338038136e-08,4.971881912157396e-07,4.4902682602584354e-08,4.252523592971926e-09,2.5433539713905087e-08 +5658.5,4.564234667651761e-09,3.4926187812411177e-09,3.2406794156478565e-08,5.08054949242854e-08,4.951392805090016e-07,4.12127240306076e-08,3.8509591121008635e-09,2.46417663649707e-08 diff --git a/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties.csv b/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties.csv index a8bfb802..e8e7bcee 100644 --- a/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties.csv +++ b/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties.csv @@ -1,4 +1,4 @@ time-s,2buten1ol(crotyl alcohol)Percent,2butenalE(crotonaldehyde)Percent,2buteneEPercent,13butadienePercent,acetaldehydePercent,acetonePercent,diethyletherPercent,ethanolPercent -5618.562,0.6295020280014946,0.035328422273083124,0.05029394546344274,0.03005332649400425,0.03459192141293947,0.09104778614171895,2.7712664955206825,0.09812376842691567 -5638.531,0.5831283942336402,0.035980223170363194,0.05029319022922897,0.030354509779957448,0.03458474549000473,0.09104375839922742,3.1490520743255463,0.09827426060955907 -5658.5,1.5980523379367075,0.03383024312506235,0.05029447388390688,0.030138282253639324,0.034584294580305826,0.09102595596353591,2.2170004555579395,0.0983409261649701 +5618.562,0.13837587718460145,0.05936108555849889,0.053321694051735986,0.0315108436384819,0.047838472318187227,0.0923847885746673,0.10097163960851295,0.10134229953984518 +5638.531,0.17413339814294107,0.06496701529541216,0.05282841277000018,0.03202450607411728,0.045468259628369014,0.09162896388427319,0.09884180863381657,0.10152380013372113 +5658.5,0.14059158287749768,0.04997314892312148,0.05262100418086992,0.03182809828146676,0.04862099561648647,0.09190899975590892,0.09065411614368424,0.1020673110742662 diff --git a/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties_test_11.csv b/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties_test_11.csv index c11b0ba4..25d17651 100644 --- a/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties_test_11.csv +++ b/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties_test_11.csv @@ -1,4 +1,4 @@ time-s,2butenalE(crotonaldehyde)Percent,2buteneEPercent,13butadienePercent,acetonePercent,diethyletherPercent,ethanolPercent -5618.562,0.03155004103858694,0.09169028643131585,0.03126730123736421,0.10944272798233359,2.773603198625087,0.09841347932262132 -5638.531,0.03161667630976945,0.08804560140901938,0.03155296333136448,0.10854077230782737,3.152605590470063,0.09856354797010393 -5658.5,0.032458535071910107,0.09048112270949123,0.03135716625595791,0.10890679193949755,2.2099864820244677,0.09862990884298334 +5618.562,0.060246715301802756,0.09377314966877924,0.03332907288786747,0.11291115147544167,2.783434435472098,0.10335510729711847 +5638.531,0.06577720959699755,0.08991932563318113,0.03381810365434045,0.11143220171190912,3.1629874613572224,0.10353724216184439 +5658.5,0.05102199368179906,0.09218581356226625,0.033627433387374756,0.11199960119571703,2.219439440842829,0.10409406543772376 diff --git a/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties_test_12.csv b/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties_test_12.csv index 1717e18c..6e1613be 100644 --- a/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties_test_12.csv +++ b/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties_test_12.csv @@ -1,4 +1,4 @@ time-s,2butenalE(crotonaldehyde)Percent,2buteneEPercent,13butadienePercent,acetonePercent,diethyletherPercent,ethanolPercent -5618.562,0.029824098704964167,0.049597017909221074,0.029300487777917227,0.08808109810265122,0.043543501204007386,0.09631308634295045 -5638.531,0.029894581363579285,0.04959625206244174,0.02960553204562422,0.08807950142236337,0.04282120625089903,0.09646104912541989 -5658.5,0.03078357147962762,0.04959755375486612,0.02939526625012741,0.08808040784041554,0.042490043268070654,0.09651022944393503 +5618.562,0.05936108555849889,0.053321694051735986,0.031489764440134425,0.0923293157609066,0.1099586490502904,0.10134229953984518 +5638.531,0.06496701529541216,0.05282841277000018,0.03200711298434693,0.09159804083710019,0.11140549976591574,0.10152380013372113 +5658.5,0.04997314892312148,0.05262100418086992,0.03180410487194909,0.09185407324864765,0.10877206897874142,0.1020673110742662 diff --git a/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties_test_13.csv b/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties_test_13.csv index a69fa707..81c60e35 100644 --- a/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties_test_13.csv +++ b/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties_test_13.csv @@ -1,4 +1,4 @@ time-s,2butenalE(crotonaldehyde)Percent,2buteneEPercent,13butadienePercent,acetonePercent,diethyletherPercent,ethanolPercent -5618.562,0.031550041,0.091690286,0.03125899,0.109442728,2.773603199,0.098413479 -5638.531,0.031616676,0.088045601,0.031544762,0.108540772,3.15260559,0.098563548 -5658.5,0.032458535,0.090481123,0.031347837,0.108906792,2.209986482,0.098629909 +5618.562,0.06024671530180297,0.09377314962944364,0.03332127076860277,0.11291115147544126,2.783434435471947,0.1033551072971185 +5638.531,0.06577720959699788,0.08991932559704024,0.03381044521658898,0.11143220171190872,3.162987461357026,0.1035372421618444 +5658.5,0.051021993681799147,0.09218581351898511,0.03361873087369975,0.11199960119571659,2.2194394408427334,0.10409406543772379 diff --git a/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties_test_14.csv b/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties_test_14.csv index ee84fff0..db69cc5f 100644 --- a/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties_test_14.csv +++ b/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties_test_14.csv @@ -1,4 +1,4 @@ time-s,2butenalE(crotonaldehyde)Percent,2buteneEPercent,13butadienePercent,acetonePercent,diethyletherPercent,ethanolPercent -5618.562,0.7268876600178451,0.20102014610990104,0.1852917668913839,0.24209796638318418,2.270257391390319,0.11613880523122137 -5638.531,0.7268905553228481,0.1995355014185863,0.1853297868815865,0.24184739916695877,2.584842708924469,0.11626307010557532 -5658.5,0.7269276591901673,0.20052232237102396,0.18530368613971887,0.24194869097881969,1.8078335465987407,0.1163118824619747 +5618.562,0.7286974213631735,0.20197897589899338,0.185650154354485,0.2436858860975179,2.2828901076536905,0.12035195013876279 +5638.531,0.7291754977363467,0.2003695712217292,0.18572808853739362,0.24315907496878952,2.5982537572196263,0.12050570483992912 +5658.5,0.7279927946318886,0.20129749500080818,0.18570061247929776,0.24335680854084957,1.8198570146230657,0.12097610670862473 diff --git a/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties_test_15.csv b/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties_test_15.csv index 875ccfc0..2d872519 100644 --- a/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties_test_15.csv +++ b/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties_test_15.csv @@ -1,4 +1,4 @@ time-s,2butenalE(crotonaldehyde)Percent,2buteneEPercent,13butadienePercent,acetonePercent,diethyletherPercent,ethanolPercent -5618.562,0.02930163781560673,0.08395997645322383,0.030242600613331696,0.08898869434735637,2.20781551479117,0.08473692336817326 -5638.531,0.029373374168066055,0.08034136812723348,0.030424569095477392,0.08830497870435126,2.5182987577521065,0.08490711113607213 -5658.5,0.030277671445388444,0.08276126844067302,0.03029987109233258,0.08858191712717822,1.750036331426016,0.08497340343475288 +5618.562,0.059100318051571864,0.08623041927989268,0.03236596709462969,0.09322217267316994,2.2208034509639307,0.0904251956236277 +5638.531,0.06472883585781405,0.08239104428133313,0.032763506693044064,0.09183648795457625,2.5320622801032604,0.09062969132722176 +5658.5,0.04966311235118085,0.08462214413757588,0.032639601199016745,0.09235866628936135,1.7624541363610073,0.09125373243771243 diff --git a/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties_test_4.csv b/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties_test_4.csv index 4c6a90af..56dc9627 100644 --- a/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties_test_4.csv +++ b/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties_test_4.csv @@ -1,4 +1,4 @@ time-s,2buten1ol(crotyl alcohol)Percent,2butenalE(crotonaldehyde)Percent,2buteneEPercent,13butadienePercent,acetaldehydePercent,acetonePercent,diethyletherPercent,ethanolPercent -5618.562,1.8001803814240251,0.17389923559534662,0.42017552905471134,0.03458897252366594,0.034522480306945255,0.08751328464620614,0.753684094480301,0.09631308634295045 -5638.531,1.6125291864040556,0.1730526078126891,0.5104734671141288,0.03399182745829705,0.03460456534572006,0.08531961374467452,0.7667385376090914,0.09646104912541989 -5658.5,1.0609753702860334,0.16803109441969363,0.5491702774686112,0.033721911285167896,0.034592230218162066,0.08580975911638494,0.7575516367015974,0.09651022944393503 +5618.562,1.8093478178460076,0.1762623886599111,0.4228467665207699,0.03656106949431312,0.04900449699964131,0.09767626345327599,0.7550947111815758,0.10134229953984726 +5638.531,1.619370024068457,0.1749804461626836,0.5125412528915543,0.03618417327243512,0.046753698330122676,0.0933865865238476,0.7679053742037896,0.10152380013372325 +5658.5,1.0668010101149463,0.1691507232749443,0.5513809586781584,0.0359234815680461,0.049819368965659576,0.0962060581275501,0.7589679188988381,0.10206731107426838 diff --git a/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties_test_5.csv b/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties_test_5.csv index 33901efa..e8e7bcee 100644 --- a/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties_test_5.csv +++ b/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties_test_5.csv @@ -1,4 +1,4 @@ time-s,2buten1ol(crotyl alcohol)Percent,2butenalE(crotonaldehyde)Percent,2buteneEPercent,13butadienePercent,acetaldehydePercent,acetonePercent,diethyletherPercent,ethanolPercent -5618.562,0.09160067543900756,0.029824098704964167,0.049597017909221074,0.029313509019275128,0.03285197120553538,0.08810810413262964,0.043543501204007386,0.09631308634295045 -5638.531,0.10071138009542874,0.029894581363579285,0.04959625206244174,0.029615906815782262,0.03284622441412117,0.08809316934910046,0.04282120625089903,0.09646104912541989 -5658.5,0.09114669114020567,0.03078357147962762,0.04959755375486612,0.029409822752661133,0.03284499557823118,0.08810908550532419,0.042490043268070654,0.09651022944393503 +5618.562,0.13837587718460145,0.05936108555849889,0.053321694051735986,0.0315108436384819,0.047838472318187227,0.0923847885746673,0.10097163960851295,0.10134229953984518 +5638.531,0.17413339814294107,0.06496701529541216,0.05282841277000018,0.03202450607411728,0.045468259628369014,0.09162896388427319,0.09884180863381657,0.10152380013372113 +5658.5,0.14059158287749768,0.04997314892312148,0.05262100418086992,0.03182809828146676,0.04862099561648647,0.09190899975590892,0.09065411614368424,0.1020673110742662 diff --git a/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties_test_7.csv b/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties_test_7.csv index 8c9bebda..6635f240 100644 --- a/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties_test_7.csv +++ b/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties_test_7.csv @@ -1,4 +1,4 @@ time-s,2buten1ol(crotyl alcohol)Percent,2butenalE(crotonaldehyde)Percent,2buteneEPercent,13butadienePercent,acetaldehydePercent,acetonePercent,diethyletherPercent,ethanolPercent -5618.562,0.6296550463494505,0.029824098704964167,0.04959701790922109,0.029331347913529662,0.0328523784670826,0.08812281039057338,0.04354350120400738,0.09631308634295045 -5638.531,0.5830014609941939,0.029894581363579285,0.04959625206244175,0.029639456054780373,0.03284646526421046,0.08811872886375278,0.04282120625089903,0.09646104912541989 -5658.5,1.599043513167502,0.030783571479627618,0.04959755375486612,0.029417251531281514,0.03284548957263784,0.08810111567347814,0.04249004326807066,0.09651022944393503 +5618.562,0.7028738773814563,0.05936108555849725,0.05332169405173612,0.03153041544355811,0.04783794730515484,0.09239961137876905,0.1099586490502904,0.10134229953984517 +5638.531,0.658580390726656,0.06496701529540981,0.05282841277000031,0.03205263704797293,0.04546952974416982,0.09166203208104406,0.1114054997659157,0.10152380013372111 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b/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties_test_9.csv index 07b348a2..9fdbe172 100644 --- a/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties_test_9.csv +++ b/UnitTests/uncertainties/ScaledConcentrations_relative_uncertainties_test_9.csv @@ -1,4 +1,4 @@ time-s,2buten1ol(crotyl alcohol)Percent,2butenalE(crotonaldehyde)Percent,2buteneEPercent,13butadienePercent,acetaldehydePercent,acetonePercent,diethyletherPercent,ethanolPercent -5618.562,0.6295020280019492,0.03532842227307703,0.05029394546344294,0.030053326494004235,0.03459192141293966,0.09104778614171857,2.7712664955209885,0.09812376842691761 -5638.531,0.5831283942340213,0.0359802231703558,0.050293190229229186,0.030354509779957427,0.034584745490004926,0.09104375839922703,3.149052074325963,0.09827426060956117 -5658.5,1.5980523379421652,0.03383024312505945,0.05029447388390708,0.030138282253639313,0.03458429458030602,0.09102595596353556,2.2170004555581486,0.09834092616497216 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b/UnitTests/uncertainties/calculated_resultObj9.p differ diff --git a/UnitTests/uncertainties/calculated_resultStr11.txt b/UnitTests/uncertainties/calculated_resultStr11.txt index 4f6ef64a..985e3315 100644 --- a/UnitTests/uncertainties/calculated_resultStr11.txt +++ b/UnitTests/uncertainties/calculated_resultStr11.txt @@ -3,9 +3,9 @@ [5.63853100e+03, 6.88777814e-08, 6.70085773e-07, 1.66937522e-06, 5.07968936e-07, 8.37570322e-09, 2.56433497e-07], [5.65850000e+03, 7.07735002e-08, 6.21259278e-07, 1.61335898e-06, - 4.65293516e-07, 1.09458752e-08, 2.47008171e-07]]), array([[5.61856200e+03, 3.15500410e-02, 9.16902864e-02, 3.12673012e-02, - 1.09442728e-01, 2.77360320e+00, 9.84134793e-02], - [5.63853100e+03, 3.16166763e-02, 8.80456014e-02, 3.15529633e-02, - 1.08540772e-01, 3.15260559e+00, 9.85635480e-02], - [5.65850000e+03, 3.24585351e-02, 9.04811227e-02, 3.13571663e-02, - 1.08906792e-01, 2.20998648e+00, 9.86299088e-02]])) \ No newline at end of file + 4.65293516e-07, 1.09458752e-08, 2.47008171e-07]]), array([[5.61856200e+03, 6.02467153e-02, 9.37731497e-02, 3.33290729e-02, + 1.12911151e-01, 2.78343444e+00, 1.03355107e-01], + [5.63853100e+03, 6.57772096e-02, 8.99193256e-02, 3.38181037e-02, + 1.11432202e-01, 3.16298746e+00, 1.03537242e-01], + [5.65850000e+03, 5.10219937e-02, 9.21858136e-02, 3.36274334e-02, + 1.11999601e-01, 2.21943944e+00, 1.04094065e-01]])) \ No newline at end of file diff --git a/UnitTests/uncertainties/calculated_resultStr12.txt b/UnitTests/uncertainties/calculated_resultStr12.txt index 0ac11cfe..f51660a2 100644 --- a/UnitTests/uncertainties/calculated_resultStr12.txt +++ b/UnitTests/uncertainties/calculated_resultStr12.txt @@ -3,9 +3,9 @@ [5.63853100e+03, 6.80178569e-08, 6.64155009e-07, 1.65510162e-06, 4.91262283e-07, 2.01669400e-08, 2.50518003e-07], [5.65850000e+03, 6.98899080e-08, 6.15852826e-07, 1.59960068e-06, - 4.50020511e-07, 2.16725269e-08, 2.41426624e-07]]), array([[5.61856200e+03, 2.98240987e-02, 4.95970179e-02, 2.93004878e-02, - 8.80810981e-02, 4.35435012e-02, 9.63130863e-02], - [5.63853100e+03, 2.98945814e-02, 4.95962521e-02, 2.96055320e-02, - 8.80795014e-02, 4.28212063e-02, 9.64610491e-02], - [5.65850000e+03, 3.07835715e-02, 4.95975538e-02, 2.93952663e-02, - 8.80804078e-02, 4.24900433e-02, 9.65102294e-02]])) \ No newline at end of file + 4.50020511e-07, 2.16725269e-08, 2.41426624e-07]]), array([[5.61856200e+03, 5.93610856e-02, 5.33216941e-02, 3.14897644e-02, + 9.23293158e-02, 1.09958649e-01, 1.01342300e-01], + [5.63853100e+03, 6.49670153e-02, 5.28284128e-02, 3.20071130e-02, + 9.15980408e-02, 1.11405500e-01, 1.01523800e-01], + [5.65850000e+03, 4.99731489e-02, 5.26210042e-02, 3.18041049e-02, + 9.18540732e-02, 1.08772069e-01, 1.02067311e-01]])) \ No newline at end of file diff --git a/UnitTests/uncertainties/calculated_resultStr13.txt b/UnitTests/uncertainties/calculated_resultStr13.txt index 3c64b9ef..311c6f39 100644 --- a/UnitTests/uncertainties/calculated_resultStr13.txt +++ b/UnitTests/uncertainties/calculated_resultStr13.txt @@ -3,9 +3,9 @@ [5.63853100e+03, 6.88777814e-08, 6.70085773e-07, 1.66937522e-06, 5.07968936e-07, 8.37570322e-09, 2.56433497e-07], [5.65850000e+03, 7.07735002e-08, 6.21259278e-07, 1.61335898e-06, - 4.65293516e-07, 1.09458752e-08, 2.47008171e-07]]), array([[5.61856200e+03, 3.15500410e-02, 9.16902864e-02, 3.12589900e-02, - 1.09442728e-01, 2.77360320e+00, 9.84134793e-02], - [5.63853100e+03, 3.16166763e-02, 8.80456014e-02, 3.15447618e-02, - 1.08540772e-01, 3.15260559e+00, 9.85635480e-02], - [5.65850000e+03, 3.24585351e-02, 9.04811227e-02, 3.13478371e-02, - 1.08906792e-01, 2.20998648e+00, 9.86299088e-02]])) \ No newline at end of file + 4.65293516e-07, 1.09458752e-08, 2.47008171e-07]]), array([[5.61856200e+03, 6.02467153e-02, 9.37731496e-02, 3.33212708e-02, + 1.12911151e-01, 2.78343444e+00, 1.03355107e-01], + [5.63853100e+03, 6.57772096e-02, 8.99193256e-02, 3.38104452e-02, + 1.11432202e-01, 3.16298746e+00, 1.03537242e-01], + [5.65850000e+03, 5.10219937e-02, 9.21858135e-02, 3.36187309e-02, + 1.11999601e-01, 2.21943944e+00, 1.04094065e-01]])) \ No newline at end of file diff --git a/UnitTests/uncertainties/calculated_resultStr14.txt b/UnitTests/uncertainties/calculated_resultStr14.txt index a2dc5de7..76fdb76d 100644 --- a/UnitTests/uncertainties/calculated_resultStr14.txt +++ b/UnitTests/uncertainties/calculated_resultStr14.txt @@ -3,9 +3,9 @@ [5.63853100e+03, 5.26346941e-08, 5.63694657e-07, 1.51081423e-06, 4.11069235e-07, 7.77852884e-09, 2.32146354e-07], [5.65850000e+03, 5.40833554e-08, 5.22617477e-07, 1.46007936e-06, - 3.76534280e-07, 1.02542663e-08, 2.23635538e-07]]), array([[5.61856200e+03, 7.26887660e-01, 2.01020146e-01, 1.85291767e-01, - 2.42097966e-01, 2.27025739e+00, 1.16138805e-01], - [5.63853100e+03, 7.26890555e-01, 1.99535501e-01, 1.85329787e-01, - 2.41847399e-01, 2.58484271e+00, 1.16263070e-01], - [5.65850000e+03, 7.26927659e-01, 2.00522322e-01, 1.85303686e-01, - 2.41948691e-01, 1.80783355e+00, 1.16311882e-01]])) \ No newline at end of file + 3.76534280e-07, 1.02542663e-08, 2.23635538e-07]]), array([[5.61856200e+03, 7.28697421e-01, 2.01978976e-01, 1.85650154e-01, + 2.43685886e-01, 2.28289011e+00, 1.20351950e-01], + [5.63853100e+03, 7.29175498e-01, 2.00369571e-01, 1.85728089e-01, + 2.43159075e-01, 2.59825376e+00, 1.20505705e-01], + [5.65850000e+03, 7.27992795e-01, 2.01297495e-01, 1.85700612e-01, + 2.43356809e-01, 1.81985701e+00, 1.20976107e-01]])) \ No newline at end of file diff --git a/UnitTests/uncertainties/calculated_resultStr15.txt b/UnitTests/uncertainties/calculated_resultStr15.txt index e821d0df..42359e3f 100644 --- a/UnitTests/uncertainties/calculated_resultStr15.txt +++ b/UnitTests/uncertainties/calculated_resultStr15.txt @@ -3,9 +3,9 @@ [5.63853100e+03, 5.26346941e-08, 5.63694657e-07, 1.51081423e-06, 4.11069235e-07, 7.77852884e-09, 2.32146354e-07], [5.65850000e+03, 5.40833554e-08, 5.22617477e-07, 1.46007936e-06, - 3.76534280e-07, 1.02542663e-08, 2.23635538e-07]]), array([[5.61856200e+03, 2.93016378e-02, 8.39599765e-02, 3.02426006e-02, - 8.89886943e-02, 2.20781551e+00, 8.47369234e-02], - [5.63853100e+03, 2.93733742e-02, 8.03413681e-02, 3.04245691e-02, - 8.83049787e-02, 2.51829876e+00, 8.49071111e-02], - [5.65850000e+03, 3.02776714e-02, 8.27612684e-02, 3.02998711e-02, - 8.85819171e-02, 1.75003633e+00, 8.49734034e-02]])) \ No newline at end of file + 3.76534280e-07, 1.02542663e-08, 2.23635538e-07]]), array([[5.61856200e+03, 5.91003181e-02, 8.62304193e-02, 3.23659671e-02, + 9.32221727e-02, 2.22080345e+00, 9.04251956e-02], + [5.63853100e+03, 6.47288359e-02, 8.23910443e-02, 3.27635067e-02, + 9.18364880e-02, 2.53206228e+00, 9.06296913e-02], + [5.65850000e+03, 4.96631124e-02, 8.46221441e-02, 3.26396012e-02, + 9.23586663e-02, 1.76245414e+00, 9.12537324e-02]])) \ No newline at end of file diff --git a/UnitTests/uncertainties/calculated_resultStr4.txt b/UnitTests/uncertainties/calculated_resultStr4.txt index a1c3c831..a3437b63 100644 --- a/UnitTests/uncertainties/calculated_resultStr4.txt +++ b/UnitTests/uncertainties/calculated_resultStr4.txt @@ -6,12 +6,12 @@ -2.39917331e-06, -6.42247722e-07, 2.50518003e-07], [ 5.65850000e+03, 2.24255212e-08, 5.47570724e-06, 7.47133741e-07, 1.58995919e-06, 1.03273025e-05, - -2.22303094e-06, -6.05501309e-07, 2.41426624e-07]]), array([[5.61856200e+03, 1.80018038e+00, 1.73899236e-01, 4.20175529e-01, - 3.45889725e-02, 3.45224803e-02, 8.75132846e-02, 7.53684094e-01, - 9.63130863e-02], - [5.63853100e+03, 1.61252919e+00, 1.73052608e-01, 5.10473467e-01, - 3.39918275e-02, 3.46045653e-02, 8.53196137e-02, 7.66738538e-01, - 9.64610491e-02], - [5.65850000e+03, 1.06097537e+00, 1.68031094e-01, 5.49170277e-01, - 3.37219113e-02, 3.45922302e-02, 8.58097591e-02, 7.57551637e-01, - 9.65102294e-02]])) \ No newline at end of file + -2.22303094e-06, -6.05501309e-07, 2.41426624e-07]]), array([[5.61856200e+03, 1.80934782e+00, 1.76262389e-01, 4.22846767e-01, + 3.65610695e-02, 4.90044970e-02, 9.76762635e-02, 7.55094711e-01, + 1.01342300e-01], + [5.63853100e+03, 1.61937002e+00, 1.74980446e-01, 5.12541253e-01, + 3.61841733e-02, 4.67536983e-02, 9.33865865e-02, 7.67905374e-01, + 1.01523800e-01], + [5.65850000e+03, 1.06680101e+00, 1.69150723e-01, 5.51380959e-01, + 3.59234816e-02, 4.98193690e-02, 9.62060581e-02, 7.58967919e-01, + 1.02067311e-01]])) \ No newline at end of file diff --git a/UnitTests/uncertainties/calculated_resultStr5.txt b/UnitTests/uncertainties/calculated_resultStr5.txt index 4cb3c216..4b751b61 100644 --- a/UnitTests/uncertainties/calculated_resultStr5.txt +++ b/UnitTests/uncertainties/calculated_resultStr5.txt @@ -1,17 +1,17 @@ (array([[5.61856200e+03, 3.27736802e-08, 7.11379421e-08, 6.52079463e-07, - 1.72401507e-06, 9.95357065e-06, 4.66587468e-07, 2.02858022e-08, + 1.72401507e-06, 9.95357065e-06, 4.66587468e-07, 4.31443834e-08, 2.52538310e-07], [5.63853100e+03, 2.44256673e-08, 6.80178569e-08, 6.64155009e-07, - 1.65257810e-06, 1.09348410e-05, 4.90049005e-07, 2.01669400e-08, + 1.65257810e-06, 1.09348410e-05, 4.90049005e-07, 4.30235307e-08, 2.50518003e-07], [5.65850000e+03, 3.24644945e-08, 6.98899080e-08, 6.15852826e-07, - 1.59624664e-06, 1.01836516e-05, 4.48407927e-07, 2.16725269e-08, - 2.41426624e-07]]), array([[5.61856200e+03, 9.16006754e-02, 2.98240987e-02, 4.95970179e-02, - 2.93135090e-02, 3.28519712e-02, 8.81081041e-02, 4.35435012e-02, - 9.63130863e-02], - [5.63853100e+03, 1.00711380e-01, 2.98945814e-02, 4.95962521e-02, - 2.96159068e-02, 3.28462244e-02, 8.80931693e-02, 4.28212063e-02, - 9.64610491e-02], - [5.65850000e+03, 9.11466911e-02, 3.07835715e-02, 4.95975538e-02, - 2.94098228e-02, 3.28449956e-02, 8.81090855e-02, 4.24900433e-02, - 9.65102294e-02]])) \ No newline at end of file + 1.59624664e-06, 1.01836516e-05, 4.48407927e-07, 4.24796940e-08, + 2.41426624e-07]]), array([[5.61856200e+03, 1.38375877e-01, 5.93610856e-02, 5.33216941e-02, + 3.15108436e-02, 4.78384723e-02, 9.23847886e-02, 1.00971640e-01, + 1.01342300e-01], + [5.63853100e+03, 1.74133398e-01, 6.49670153e-02, 5.28284128e-02, + 3.20245061e-02, 4.54682596e-02, 9.16289639e-02, 9.88418086e-02, + 1.01523800e-01], + [5.65850000e+03, 1.40591583e-01, 4.99731489e-02, 5.26210042e-02, + 3.18280983e-02, 4.86209956e-02, 9.19089998e-02, 9.06541161e-02, + 1.02067311e-01]])) \ No newline at end of file diff --git a/UnitTests/uncertainties/calculated_resultStr6.txt b/UnitTests/uncertainties/calculated_resultStr6.txt index 1caceb82..eae4e5ff 100644 --- a/UnitTests/uncertainties/calculated_resultStr6.txt +++ b/UnitTests/uncertainties/calculated_resultStr6.txt @@ -6,12 +6,12 @@ 2.50518003e-07], [5.65850000e+03, 3.24644945e-08, 6.98899080e-08, 6.15852826e-07, 1.59624664e-06, 1.01836516e-05, 4.48407927e-07, 2.16725269e-08, - 2.41426624e-07]]), array([[5.61856200e+03, 9.16006754e-02, 2.98240987e-02, 4.95970179e-02, - 2.93135090e-02, 3.28519706e-02, 8.81081041e-02, 4.35435012e-02, - 9.63130863e-02], - [5.63853100e+03, 1.00711380e-01, 2.98945814e-02, 4.95962521e-02, - 2.96159068e-02, 3.28462240e-02, 8.80931693e-02, 4.28212063e-02, - 9.64610491e-02], - [5.65850000e+03, 9.11466911e-02, 3.07835715e-02, 4.95975538e-02, - 2.94098228e-02, 3.28449950e-02, 8.81090855e-02, 4.24900433e-02, - 9.65102294e-02]])) \ No newline at end of file + 2.41426624e-07]]), array([[5.61856200e+03, 1.38375877e-01, 5.93610856e-02, 5.33216941e-02, + 3.15108436e-02, 4.78384713e-02, 9.23847886e-02, 1.09958649e-01, + 1.01342300e-01], + [5.63853100e+03, 1.74133398e-01, 6.49670153e-02, 5.28284128e-02, + 3.20245061e-02, 4.54682588e-02, 9.16289639e-02, 1.11405500e-01, + 1.01523800e-01], + [5.65850000e+03, 1.40591583e-01, 4.99731489e-02, 5.26210042e-02, + 3.18280983e-02, 4.86209946e-02, 9.19089998e-02, 1.08772069e-01, + 1.02067311e-01]])) \ No newline at end of file diff --git a/UnitTests/uncertainties/calculated_resultStr7.txt b/UnitTests/uncertainties/calculated_resultStr7.txt index 34d89a59..29522c4d 100644 --- a/UnitTests/uncertainties/calculated_resultStr7.txt +++ b/UnitTests/uncertainties/calculated_resultStr7.txt @@ -6,12 +6,12 @@ 2.50518003e-07], [5.65850000e+03, 1.00786172e-08, 6.98899080e-08, 6.15852826e-07, 1.59855942e-06, 1.01855885e-05, 4.49519884e-07, 2.16725269e-08, - 2.41426624e-07]]), array([[5.61856200e+03, 6.29655046e-01, 2.98240987e-02, 4.95970179e-02, - 2.93313479e-02, 3.28523785e-02, 8.81228104e-02, 4.35435012e-02, - 9.63130863e-02], - [5.63853100e+03, 5.83001461e-01, 2.98945814e-02, 4.95962521e-02, - 2.96394561e-02, 3.28464653e-02, 8.81187289e-02, 4.28212063e-02, - 9.64610491e-02], - [5.65850000e+03, 1.59904351e+00, 3.07835715e-02, 4.95975538e-02, - 2.94172515e-02, 3.28454896e-02, 8.81011157e-02, 4.24900433e-02, - 9.65102294e-02]])) \ No newline at end of file + 2.41426624e-07]]), array([[5.61856200e+03, 7.02873877e-01, 5.93610856e-02, 5.33216941e-02, + 3.15304154e-02, 4.78379473e-02, 9.23996114e-02, 1.09958649e-01, + 1.01342300e-01], + [5.63853100e+03, 6.58580391e-01, 6.49670153e-02, 5.28284128e-02, + 3.20526370e-02, 4.54695297e-02, 9.16620321e-02, 1.11405500e-01, + 1.01523800e-01], + [5.65850000e+03, 1.75745934e+00, 4.99731489e-02, 5.26210042e-02, + 3.18309883e-02, 4.86163336e-02, 9.18857545e-02, 1.08772069e-01, + 1.02067311e-01]])) \ No newline at end of file diff --git a/UnitTests/uncertainties/calculated_resultStr8.txt b/UnitTests/uncertainties/calculated_resultStr8.txt index 178d4189..653659f1 100644 --- a/UnitTests/uncertainties/calculated_resultStr8.txt +++ b/UnitTests/uncertainties/calculated_resultStr8.txt @@ -6,12 +6,12 @@ 2.50518003e-07], [5.65850000e+03, 1.00786172e-08, 6.98899080e-08, 6.15852826e-07, 1.59855942e-06, 1.01855885e-05, 4.49519884e-07, 2.16725269e-08, - 2.41426624e-07]]), array([[5.61856200e+03, 6.29655046e-01, 2.98240987e-02, 4.95970179e-02, - 2.93313479e-02, 3.28524025e-02, 8.81228104e-02, 4.35435012e-02, - 9.63130863e-02], - [5.63853100e+03, 5.83001461e-01, 2.98945814e-02, 4.95962521e-02, - 2.96394561e-02, 3.28464843e-02, 8.81187289e-02, 4.28212063e-02, - 9.64610491e-02], - [5.65850000e+03, 1.59904351e+00, 3.07835715e-02, 4.95975538e-02, - 2.94172515e-02, 3.28455076e-02, 8.81011157e-02, 4.24900433e-02, - 9.65102294e-02]])) \ No newline at end of file + 2.41426624e-07]]), array([[5.61856200e+03, 7.02873877e-01, 5.93610856e-02, 5.33216941e-02, + 3.15304154e-02, 4.78379679e-02, 9.23996114e-02, 1.09958649e-01, + 1.01342300e-01], + [5.63853100e+03, 6.58580391e-01, 6.49670153e-02, 5.28284128e-02, + 3.20526370e-02, 4.54695473e-02, 9.16620321e-02, 1.11405500e-01, + 1.01523800e-01], + [5.65850000e+03, 1.75745934e+00, 4.99731489e-02, 5.26210042e-02, + 3.18309883e-02, 4.86163484e-02, 9.18857545e-02, 1.08772069e-01, + 1.02067311e-01]])) \ No newline at end of file diff --git a/UnitTests/uncertainties/calculated_resultStr9.txt b/UnitTests/uncertainties/calculated_resultStr9.txt index ba542839..dd6928a5 100644 --- a/UnitTests/uncertainties/calculated_resultStr9.txt +++ b/UnitTests/uncertainties/calculated_resultStr9.txt @@ -6,12 +6,12 @@ 2.56068304e-07], [5.65850000e+03, 1.04921136e-08, 7.05469542e-08, 6.21960504e-07, 1.60871688e-06, 1.03107677e-05, 4.63654439e-07, 1.08687785e-08, - 2.46657376e-07]]), array([[5.61856200e+03, 6.29502028e-01, 3.53284223e-02, 5.02939455e-02, - 3.00533265e-02, 3.45919214e-02, 9.10477861e-02, 2.77126650e+00, - 9.81237684e-02], - [5.63853100e+03, 5.83128394e-01, 3.59802232e-02, 5.02931902e-02, - 3.03545098e-02, 3.45847455e-02, 9.10437584e-02, 3.14905207e+00, - 9.82742606e-02], - [5.65850000e+03, 1.59805234e+00, 3.38302431e-02, 5.02944739e-02, - 3.01382823e-02, 3.45842946e-02, 9.10259560e-02, 2.21700046e+00, - 9.83409262e-02]])) \ No newline at end of file + 2.46657376e-07]]), array([[5.61856200e+03, 7.02736802e-01, 6.35951106e-02, 5.39705459e-02, + 3.22048135e-02, 4.90561751e-02, 9.51939498e-02, 2.78110097e+00, + 1.03079288e-01], + [5.63853100e+03, 6.58692760e-01, 6.95142184e-02, 5.34832493e-02, + 3.27168369e-02, 4.67463333e-02, 9.44780250e-02, 3.15943632e+00, + 1.03261894e-01], + [5.65850000e+03, 1.75655756e+00, 5.26417620e-02, 5.32783900e-02, + 3.25003584e-02, 4.98147811e-02, 9.46940661e-02, 2.22645733e+00, + 1.03820256e-01]])) \ No newline at end of file diff --git a/UnitTests/uncertainties/expected_resultObj11.p b/UnitTests/uncertainties/expected_resultObj11.p index 347627f1..d2328e24 100644 Binary files a/UnitTests/uncertainties/expected_resultObj11.p and b/UnitTests/uncertainties/expected_resultObj11.p differ diff --git a/UnitTests/uncertainties/expected_resultObj12.p b/UnitTests/uncertainties/expected_resultObj12.p index 9550f24b..c39b5720 100644 Binary files a/UnitTests/uncertainties/expected_resultObj12.p and b/UnitTests/uncertainties/expected_resultObj12.p differ diff --git a/UnitTests/uncertainties/expected_resultObj13.p b/UnitTests/uncertainties/expected_resultObj13.p index 37e7d9ce..6cfcc9ae 100644 Binary files a/UnitTests/uncertainties/expected_resultObj13.p and b/UnitTests/uncertainties/expected_resultObj13.p differ diff --git a/UnitTests/uncertainties/expected_resultObj14.p b/UnitTests/uncertainties/expected_resultObj14.p index ae8e1c02..7fe50761 100644 Binary files a/UnitTests/uncertainties/expected_resultObj14.p and b/UnitTests/uncertainties/expected_resultObj14.p differ diff --git a/UnitTests/uncertainties/expected_resultObj15.p b/UnitTests/uncertainties/expected_resultObj15.p index 11b64c73..47926308 100644 Binary files a/UnitTests/uncertainties/expected_resultObj15.p and b/UnitTests/uncertainties/expected_resultObj15.p differ diff --git a/UnitTests/uncertainties/expected_resultObj4.p b/UnitTests/uncertainties/expected_resultObj4.p index 79add91d..0d5613d3 100644 Binary files a/UnitTests/uncertainties/expected_resultObj4.p and b/UnitTests/uncertainties/expected_resultObj4.p differ diff --git a/UnitTests/uncertainties/expected_resultObj5.p b/UnitTests/uncertainties/expected_resultObj5.p index 5127f814..3c8140db 100644 Binary files a/UnitTests/uncertainties/expected_resultObj5.p and b/UnitTests/uncertainties/expected_resultObj5.p differ diff --git a/UnitTests/uncertainties/expected_resultObj7.p b/UnitTests/uncertainties/expected_resultObj7.p index 6792b7a4..1369de80 100644 Binary files a/UnitTests/uncertainties/expected_resultObj7.p and b/UnitTests/uncertainties/expected_resultObj7.p differ diff --git a/UnitTests/uncertainties/expected_resultObj8.p b/UnitTests/uncertainties/expected_resultObj8.p index 44c8b3f3..e79f5ba3 100644 Binary files a/UnitTests/uncertainties/expected_resultObj8.p and b/UnitTests/uncertainties/expected_resultObj8.p differ diff --git a/UnitTests/uncertainties/expected_resultObj9.p b/UnitTests/uncertainties/expected_resultObj9.p index 52ef64ff..1deb4cc1 100644 Binary files a/UnitTests/uncertainties/expected_resultObj9.p and b/UnitTests/uncertainties/expected_resultObj9.p differ diff --git a/UnitTests/uncertainties/expected_resultStr11.txt b/UnitTests/uncertainties/expected_resultStr11.txt index 4f6ef64a..985e3315 100644 --- a/UnitTests/uncertainties/expected_resultStr11.txt +++ b/UnitTests/uncertainties/expected_resultStr11.txt @@ -3,9 +3,9 @@ [5.63853100e+03, 6.88777814e-08, 6.70085773e-07, 1.66937522e-06, 5.07968936e-07, 8.37570322e-09, 2.56433497e-07], [5.65850000e+03, 7.07735002e-08, 6.21259278e-07, 1.61335898e-06, - 4.65293516e-07, 1.09458752e-08, 2.47008171e-07]]), array([[5.61856200e+03, 3.15500410e-02, 9.16902864e-02, 3.12673012e-02, - 1.09442728e-01, 2.77360320e+00, 9.84134793e-02], - [5.63853100e+03, 3.16166763e-02, 8.80456014e-02, 3.15529633e-02, - 1.08540772e-01, 3.15260559e+00, 9.85635480e-02], - [5.65850000e+03, 3.24585351e-02, 9.04811227e-02, 3.13571663e-02, - 1.08906792e-01, 2.20998648e+00, 9.86299088e-02]])) \ No newline at end of file + 4.65293516e-07, 1.09458752e-08, 2.47008171e-07]]), array([[5.61856200e+03, 6.02467153e-02, 9.37731497e-02, 3.33290729e-02, + 1.12911151e-01, 2.78343444e+00, 1.03355107e-01], + [5.63853100e+03, 6.57772096e-02, 8.99193256e-02, 3.38181037e-02, + 1.11432202e-01, 3.16298746e+00, 1.03537242e-01], + [5.65850000e+03, 5.10219937e-02, 9.21858136e-02, 3.36274334e-02, + 1.11999601e-01, 2.21943944e+00, 1.04094065e-01]])) \ No newline at end of file diff --git a/UnitTests/uncertainties/expected_resultStr12.txt b/UnitTests/uncertainties/expected_resultStr12.txt index 0ac11cfe..f51660a2 100644 --- a/UnitTests/uncertainties/expected_resultStr12.txt +++ b/UnitTests/uncertainties/expected_resultStr12.txt @@ -3,9 +3,9 @@ [5.63853100e+03, 6.80178569e-08, 6.64155009e-07, 1.65510162e-06, 4.91262283e-07, 2.01669400e-08, 2.50518003e-07], [5.65850000e+03, 6.98899080e-08, 6.15852826e-07, 1.59960068e-06, - 4.50020511e-07, 2.16725269e-08, 2.41426624e-07]]), array([[5.61856200e+03, 2.98240987e-02, 4.95970179e-02, 2.93004878e-02, - 8.80810981e-02, 4.35435012e-02, 9.63130863e-02], - [5.63853100e+03, 2.98945814e-02, 4.95962521e-02, 2.96055320e-02, - 8.80795014e-02, 4.28212063e-02, 9.64610491e-02], - [5.65850000e+03, 3.07835715e-02, 4.95975538e-02, 2.93952663e-02, - 8.80804078e-02, 4.24900433e-02, 9.65102294e-02]])) \ No newline at end of file + 4.50020511e-07, 2.16725269e-08, 2.41426624e-07]]), array([[5.61856200e+03, 5.93610856e-02, 5.33216941e-02, 3.14897644e-02, + 9.23293158e-02, 1.09958649e-01, 1.01342300e-01], + [5.63853100e+03, 6.49670153e-02, 5.28284128e-02, 3.20071130e-02, + 9.15980408e-02, 1.11405500e-01, 1.01523800e-01], + [5.65850000e+03, 4.99731489e-02, 5.26210042e-02, 3.18041049e-02, + 9.18540732e-02, 1.08772069e-01, 1.02067311e-01]])) \ No newline at end of file diff --git a/UnitTests/uncertainties/expected_resultStr13.txt b/UnitTests/uncertainties/expected_resultStr13.txt index 059c91eb..311c6f39 100644 --- a/UnitTests/uncertainties/expected_resultStr13.txt +++ b/UnitTests/uncertainties/expected_resultStr13.txt @@ -3,9 +3,9 @@ [5.63853100e+03, 6.88777814e-08, 6.70085773e-07, 1.66937522e-06, 5.07968936e-07, 8.37570322e-09, 2.56433497e-07], [5.65850000e+03, 7.07735002e-08, 6.21259278e-07, 1.61335898e-06, - 4.65293516e-07, 1.09458752e-08, 2.47008171e-07]]), array([[5.61856200e+03, 3.15500410e-02, 9.16902860e-02, 3.12589900e-02, - 1.09442728e-01, 2.77360320e+00, 9.84134790e-02], - [5.63853100e+03, 3.16166760e-02, 8.80456010e-02, 3.15447620e-02, - 1.08540772e-01, 3.15260559e+00, 9.85635480e-02], - [5.65850000e+03, 3.24585350e-02, 9.04811230e-02, 3.13478370e-02, - 1.08906792e-01, 2.20998648e+00, 9.86299090e-02]])) \ No newline at end of file + 4.65293516e-07, 1.09458752e-08, 2.47008171e-07]]), array([[5.61856200e+03, 6.02467153e-02, 9.37731496e-02, 3.33212708e-02, + 1.12911151e-01, 2.78343444e+00, 1.03355107e-01], + [5.63853100e+03, 6.57772096e-02, 8.99193256e-02, 3.38104452e-02, + 1.11432202e-01, 3.16298746e+00, 1.03537242e-01], + [5.65850000e+03, 5.10219937e-02, 9.21858135e-02, 3.36187309e-02, + 1.11999601e-01, 2.21943944e+00, 1.04094065e-01]])) \ No newline at end of file diff --git a/UnitTests/uncertainties/expected_resultStr14.txt b/UnitTests/uncertainties/expected_resultStr14.txt index a2dc5de7..76fdb76d 100644 --- a/UnitTests/uncertainties/expected_resultStr14.txt +++ b/UnitTests/uncertainties/expected_resultStr14.txt @@ -3,9 +3,9 @@ [5.63853100e+03, 5.26346941e-08, 5.63694657e-07, 1.51081423e-06, 4.11069235e-07, 7.77852884e-09, 2.32146354e-07], [5.65850000e+03, 5.40833554e-08, 5.22617477e-07, 1.46007936e-06, - 3.76534280e-07, 1.02542663e-08, 2.23635538e-07]]), array([[5.61856200e+03, 7.26887660e-01, 2.01020146e-01, 1.85291767e-01, - 2.42097966e-01, 2.27025739e+00, 1.16138805e-01], - [5.63853100e+03, 7.26890555e-01, 1.99535501e-01, 1.85329787e-01, - 2.41847399e-01, 2.58484271e+00, 1.16263070e-01], - [5.65850000e+03, 7.26927659e-01, 2.00522322e-01, 1.85303686e-01, - 2.41948691e-01, 1.80783355e+00, 1.16311882e-01]])) \ No newline at end of file + 3.76534280e-07, 1.02542663e-08, 2.23635538e-07]]), array([[5.61856200e+03, 7.28697421e-01, 2.01978976e-01, 1.85650154e-01, + 2.43685886e-01, 2.28289011e+00, 1.20351950e-01], + [5.63853100e+03, 7.29175498e-01, 2.00369571e-01, 1.85728089e-01, + 2.43159075e-01, 2.59825376e+00, 1.20505705e-01], + [5.65850000e+03, 7.27992795e-01, 2.01297495e-01, 1.85700612e-01, + 2.43356809e-01, 1.81985701e+00, 1.20976107e-01]])) \ No newline at end of file diff --git a/UnitTests/uncertainties/expected_resultStr15.txt b/UnitTests/uncertainties/expected_resultStr15.txt index e821d0df..42359e3f 100644 --- a/UnitTests/uncertainties/expected_resultStr15.txt +++ b/UnitTests/uncertainties/expected_resultStr15.txt @@ -3,9 +3,9 @@ [5.63853100e+03, 5.26346941e-08, 5.63694657e-07, 1.51081423e-06, 4.11069235e-07, 7.77852884e-09, 2.32146354e-07], [5.65850000e+03, 5.40833554e-08, 5.22617477e-07, 1.46007936e-06, - 3.76534280e-07, 1.02542663e-08, 2.23635538e-07]]), array([[5.61856200e+03, 2.93016378e-02, 8.39599765e-02, 3.02426006e-02, - 8.89886943e-02, 2.20781551e+00, 8.47369234e-02], - [5.63853100e+03, 2.93733742e-02, 8.03413681e-02, 3.04245691e-02, - 8.83049787e-02, 2.51829876e+00, 8.49071111e-02], - [5.65850000e+03, 3.02776714e-02, 8.27612684e-02, 3.02998711e-02, - 8.85819171e-02, 1.75003633e+00, 8.49734034e-02]])) \ No newline at end of file + 3.76534280e-07, 1.02542663e-08, 2.23635538e-07]]), array([[5.61856200e+03, 5.91003181e-02, 8.62304193e-02, 3.23659671e-02, + 9.32221727e-02, 2.22080345e+00, 9.04251956e-02], + [5.63853100e+03, 6.47288359e-02, 8.23910443e-02, 3.27635067e-02, + 9.18364880e-02, 2.53206228e+00, 9.06296913e-02], + [5.65850000e+03, 4.96631124e-02, 8.46221441e-02, 3.26396012e-02, + 9.23586663e-02, 1.76245414e+00, 9.12537324e-02]])) \ No newline at end of file diff --git a/UnitTests/uncertainties/expected_resultStr4.txt b/UnitTests/uncertainties/expected_resultStr4.txt index c22cf79c..a3437b63 100644 --- a/UnitTests/uncertainties/expected_resultStr4.txt +++ b/UnitTests/uncertainties/expected_resultStr4.txt @@ -1,17 +1,17 @@ -(array([[ 5.618562e+03, 1.600000e-08, 5.170000e-06, 9.560000e-07, - 1.710000e-06, 1.010000e-05, -2.110000e-06, -5.950000e-07, - 2.530000e-07], - [ 5.638531e+03, 1.580000e-08, 5.510000e-06, 8.160000e-07, - 1.640000e-06, 1.110000e-05, -2.400000e-06, -6.420000e-07, - 2.510000e-07], - [ 5.658500e+03, 2.240000e-08, 5.480000e-06, 7.470000e-07, - 1.590000e-06, 1.030000e-05, -2.220000e-06, -6.060000e-07, - 2.410000e-07]]), array([[5.61856200e+03, 1.80018038e+00, 1.73899236e-01, 4.20175529e-01, - 3.45889725e-02, 3.45224803e-02, 8.75132846e-02, 7.53684094e-01, - 9.63130863e-02], - [5.63853100e+03, 1.61252919e+00, 1.73052608e-01, 5.10473467e-01, - 3.39918275e-02, 3.46045653e-02, 8.53196137e-02, 7.66738538e-01, - 9.64610491e-02], - [5.65850000e+03, 1.06097537e+00, 1.68031094e-01, 5.49170277e-01, - 3.37219113e-02, 3.45922302e-02, 8.58097591e-02, 7.57551637e-01, - 9.65102294e-02]])) \ No newline at end of file +(array([[ 5.61856200e+03, 1.60214614e-08, 5.17049675e-06, + 9.56017971e-07, 1.70878802e-06, 1.00929690e-05, + -2.11407070e-06, -5.95067674e-07, 2.52538310e-07], + [ 5.63853100e+03, 1.58458333e-08, 5.50792683e-06, + 8.16324742e-07, 1.64497444e-06, 1.10899996e-05, + -2.39917331e-06, -6.42247722e-07, 2.50518003e-07], + [ 5.65850000e+03, 2.24255212e-08, 5.47570724e-06, + 7.47133741e-07, 1.58995919e-06, 1.03273025e-05, + -2.22303094e-06, -6.05501309e-07, 2.41426624e-07]]), array([[5.61856200e+03, 1.80934782e+00, 1.76262389e-01, 4.22846767e-01, + 3.65610695e-02, 4.90044970e-02, 9.76762635e-02, 7.55094711e-01, + 1.01342300e-01], + [5.63853100e+03, 1.61937002e+00, 1.74980446e-01, 5.12541253e-01, + 3.61841733e-02, 4.67536983e-02, 9.33865865e-02, 7.67905374e-01, + 1.01523800e-01], + [5.65850000e+03, 1.06680101e+00, 1.69150723e-01, 5.51380959e-01, + 3.59234816e-02, 4.98193690e-02, 9.62060581e-02, 7.58967919e-01, + 1.02067311e-01]])) \ No newline at end of file diff --git a/UnitTests/uncertainties/expected_resultStr5.txt b/UnitTests/uncertainties/expected_resultStr5.txt index 4cb3c216..4b751b61 100644 --- a/UnitTests/uncertainties/expected_resultStr5.txt +++ b/UnitTests/uncertainties/expected_resultStr5.txt @@ -1,17 +1,17 @@ (array([[5.61856200e+03, 3.27736802e-08, 7.11379421e-08, 6.52079463e-07, - 1.72401507e-06, 9.95357065e-06, 4.66587468e-07, 2.02858022e-08, + 1.72401507e-06, 9.95357065e-06, 4.66587468e-07, 4.31443834e-08, 2.52538310e-07], [5.63853100e+03, 2.44256673e-08, 6.80178569e-08, 6.64155009e-07, - 1.65257810e-06, 1.09348410e-05, 4.90049005e-07, 2.01669400e-08, + 1.65257810e-06, 1.09348410e-05, 4.90049005e-07, 4.30235307e-08, 2.50518003e-07], [5.65850000e+03, 3.24644945e-08, 6.98899080e-08, 6.15852826e-07, - 1.59624664e-06, 1.01836516e-05, 4.48407927e-07, 2.16725269e-08, - 2.41426624e-07]]), array([[5.61856200e+03, 9.16006754e-02, 2.98240987e-02, 4.95970179e-02, - 2.93135090e-02, 3.28519712e-02, 8.81081041e-02, 4.35435012e-02, - 9.63130863e-02], - [5.63853100e+03, 1.00711380e-01, 2.98945814e-02, 4.95962521e-02, - 2.96159068e-02, 3.28462244e-02, 8.80931693e-02, 4.28212063e-02, - 9.64610491e-02], - [5.65850000e+03, 9.11466911e-02, 3.07835715e-02, 4.95975538e-02, - 2.94098228e-02, 3.28449956e-02, 8.81090855e-02, 4.24900433e-02, - 9.65102294e-02]])) \ No newline at end of file + 1.59624664e-06, 1.01836516e-05, 4.48407927e-07, 4.24796940e-08, + 2.41426624e-07]]), array([[5.61856200e+03, 1.38375877e-01, 5.93610856e-02, 5.33216941e-02, + 3.15108436e-02, 4.78384723e-02, 9.23847886e-02, 1.00971640e-01, + 1.01342300e-01], + [5.63853100e+03, 1.74133398e-01, 6.49670153e-02, 5.28284128e-02, + 3.20245061e-02, 4.54682596e-02, 9.16289639e-02, 9.88418086e-02, + 1.01523800e-01], + [5.65850000e+03, 1.40591583e-01, 4.99731489e-02, 5.26210042e-02, + 3.18280983e-02, 4.86209956e-02, 9.19089998e-02, 9.06541161e-02, + 1.02067311e-01]])) \ No newline at end of file diff --git a/UnitTests/uncertainties/expected_resultStr7.txt b/UnitTests/uncertainties/expected_resultStr7.txt index 34d89a59..29522c4d 100644 --- a/UnitTests/uncertainties/expected_resultStr7.txt +++ b/UnitTests/uncertainties/expected_resultStr7.txt @@ -6,12 +6,12 @@ 2.50518003e-07], [5.65850000e+03, 1.00786172e-08, 6.98899080e-08, 6.15852826e-07, 1.59855942e-06, 1.01855885e-05, 4.49519884e-07, 2.16725269e-08, - 2.41426624e-07]]), array([[5.61856200e+03, 6.29655046e-01, 2.98240987e-02, 4.95970179e-02, - 2.93313479e-02, 3.28523785e-02, 8.81228104e-02, 4.35435012e-02, - 9.63130863e-02], - [5.63853100e+03, 5.83001461e-01, 2.98945814e-02, 4.95962521e-02, - 2.96394561e-02, 3.28464653e-02, 8.81187289e-02, 4.28212063e-02, - 9.64610491e-02], - [5.65850000e+03, 1.59904351e+00, 3.07835715e-02, 4.95975538e-02, - 2.94172515e-02, 3.28454896e-02, 8.81011157e-02, 4.24900433e-02, - 9.65102294e-02]])) \ No newline at end of file + 2.41426624e-07]]), array([[5.61856200e+03, 7.02873877e-01, 5.93610856e-02, 5.33216941e-02, + 3.15304154e-02, 4.78379473e-02, 9.23996114e-02, 1.09958649e-01, + 1.01342300e-01], + [5.63853100e+03, 6.58580391e-01, 6.49670153e-02, 5.28284128e-02, + 3.20526370e-02, 4.54695297e-02, 9.16620321e-02, 1.11405500e-01, + 1.01523800e-01], + [5.65850000e+03, 1.75745934e+00, 4.99731489e-02, 5.26210042e-02, + 3.18309883e-02, 4.86163336e-02, 9.18857545e-02, 1.08772069e-01, + 1.02067311e-01]])) \ No newline at end of file diff --git a/UnitTests/uncertainties/expected_resultStr8.txt b/UnitTests/uncertainties/expected_resultStr8.txt index 178d4189..653659f1 100644 --- a/UnitTests/uncertainties/expected_resultStr8.txt +++ b/UnitTests/uncertainties/expected_resultStr8.txt @@ -6,12 +6,12 @@ 2.50518003e-07], [5.65850000e+03, 1.00786172e-08, 6.98899080e-08, 6.15852826e-07, 1.59855942e-06, 1.01855885e-05, 4.49519884e-07, 2.16725269e-08, - 2.41426624e-07]]), array([[5.61856200e+03, 6.29655046e-01, 2.98240987e-02, 4.95970179e-02, - 2.93313479e-02, 3.28524025e-02, 8.81228104e-02, 4.35435012e-02, - 9.63130863e-02], - [5.63853100e+03, 5.83001461e-01, 2.98945814e-02, 4.95962521e-02, - 2.96394561e-02, 3.28464843e-02, 8.81187289e-02, 4.28212063e-02, - 9.64610491e-02], - [5.65850000e+03, 1.59904351e+00, 3.07835715e-02, 4.95975538e-02, - 2.94172515e-02, 3.28455076e-02, 8.81011157e-02, 4.24900433e-02, - 9.65102294e-02]])) \ No newline at end of file + 2.41426624e-07]]), array([[5.61856200e+03, 7.02873877e-01, 5.93610856e-02, 5.33216941e-02, + 3.15304154e-02, 4.78379679e-02, 9.23996114e-02, 1.09958649e-01, + 1.01342300e-01], + [5.63853100e+03, 6.58580391e-01, 6.49670153e-02, 5.28284128e-02, + 3.20526370e-02, 4.54695473e-02, 9.16620321e-02, 1.11405500e-01, + 1.01523800e-01], + [5.65850000e+03, 1.75745934e+00, 4.99731489e-02, 5.26210042e-02, + 3.18309883e-02, 4.86163484e-02, 9.18857545e-02, 1.08772069e-01, + 1.02067311e-01]])) \ No newline at end of file diff --git a/UnitTests/uncertainties/expected_resultStr9.txt b/UnitTests/uncertainties/expected_resultStr9.txt index ba542839..dd6928a5 100644 --- a/UnitTests/uncertainties/expected_resultStr9.txt +++ b/UnitTests/uncertainties/expected_resultStr9.txt @@ -6,12 +6,12 @@ 2.56068304e-07], [5.65850000e+03, 1.04921136e-08, 7.05469542e-08, 6.21960504e-07, 1.60871688e-06, 1.03107677e-05, 4.63654439e-07, 1.08687785e-08, - 2.46657376e-07]]), array([[5.61856200e+03, 6.29502028e-01, 3.53284223e-02, 5.02939455e-02, - 3.00533265e-02, 3.45919214e-02, 9.10477861e-02, 2.77126650e+00, - 9.81237684e-02], - [5.63853100e+03, 5.83128394e-01, 3.59802232e-02, 5.02931902e-02, - 3.03545098e-02, 3.45847455e-02, 9.10437584e-02, 3.14905207e+00, - 9.82742606e-02], - [5.65850000e+03, 1.59805234e+00, 3.38302431e-02, 5.02944739e-02, - 3.01382823e-02, 3.45842946e-02, 9.10259560e-02, 2.21700046e+00, - 9.83409262e-02]])) \ No newline at end of file + 2.46657376e-07]]), array([[5.61856200e+03, 7.02736802e-01, 6.35951106e-02, 5.39705459e-02, + 3.22048135e-02, 4.90561751e-02, 9.51939498e-02, 2.78110097e+00, + 1.03079288e-01], + [5.63853100e+03, 6.58692760e-01, 6.95142184e-02, 5.34832493e-02, + 3.27168369e-02, 4.67463333e-02, 9.44780250e-02, 3.15943632e+00, + 1.03261894e-01], + [5.65850000e+03, 1.75655756e+00, 5.26417620e-02, 5.32783900e-02, + 3.25003584e-02, 4.98147811e-02, 9.46940661e-02, 2.22645733e+00, + 1.03820256e-01]])) \ No newline at end of file