Merge pull request #244 from AdityaSavara/DeepcopyForPrototypicalReferenceData

Deepcopy for prototypical reference data

Author: AdityaSavara

MSRESOLVE.py

@@ -5206,7 +5206,7 @@ def main():
             G.collectedFileUncertainties = int(G.collectedFileUncertainties)
 
 
-    prototypicalReferenceData = ReferenceDataList[0]
+    prototypicalReferenceData = copy.deepcopy(ReferenceDataList[0])
 
     #Prints a warning if the user has more reference files than specified time ranges
     if len(G.referencePatternTimeRanges) > 0 and (len(G.referenceFileNamesList) > len(G.referencePatternTimeRanges)):

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:0.03124213218688965
-[(28.0, 45.0, 46.0), (15.0, 28.0, 31.0), (25.0, 28.0, 31.0), (26.0, 28.0, 31.0), (27.0, 28.0, 31.0), (28.0, 29.0, 31.0), (28.0, 30.0, 31.0), (28.0, 31.0, 43.0), (28.0, 31.0, 45.0), (28.0, 31.0, 46.0)]
+Time taken:1.318150520324707
+[(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)]

UnitTests/BestMassFragmentChooser/bestMassFragReference.csv

@@ -1,5 +1,12 @@
-#ComentsLine,,
-Molecules,Ethylene (Ethene),Ethanol
-28.0,100.0,0.0
-45.0,0.0,43.762209857363835
-46.0,0.0,18.23431239739768
+#ComentsLine,,,
+Molecules,Ethylene (Ethene),Ethanol,Crotyl Alcohol
+Electron Numbers,16,26,40
+knownMoleculesIonizationTypes,unknown,unknown,unknown
+knownIonizationFactorsRelativeToN2,unknown,unknown,unknown
+SourceOfFragmentationPatterns,NIST,NIST,NIST
+SourceOfIonizationData,,,
+Molecular Mass,28.0532,46.0684,72.1057
+27.0,63.32545620828447,23.784859078083752,54.221916806279644
+28.0,100.0,0.0,18.461720805441836
+29.0,0.0,30.73673009667451,93.41620158582644
+57.0,0.0,0.0,99.99999999999999

setup.py

@@ -21,7 +21,7 @@
 EMAIL = 'AditySavara2008@u.northwestern.edu'  
 AUTHOR = 'Aditya Savara'
 REQUIRES_PYTHON = '>=3.5.0'
-VERSION = '40.0.0'
+VERSION = '40.1.0'
 LICENSE = 'BSD-3-Clause'
 
 # What packages are required for this module to be executed?