Revision 6.48 - October 10, 2010

- New version of MwtWindll.dll that avoids overflow errors when computing isotopic distributions for large compounds
PNNL-Comp-Mass-Spec · Oct 11, 2010 · dacdb39 · dacdb39
1 parent d5aebaf
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Showing 25 changed files with 77 additions and 48 deletions.
diff --git a/MWTWIN.BAS b/MWTWIN.BAS
@@ -29,8 +29,8 @@ Option Explicit
 '   version 6.35
 
 ' *** Be sure to update version in Project | Properties also ***
-Public Const PROGRAM_VERSION = "6.47"
-Public Const PROGRAM_DATE = "October 26, 2009"
+Public Const PROGRAM_VERSION = "6.48"
+Public Const PROGRAM_DATE = "October 10, 2010"
 ' ***
 
 '

diff --git a/MWT_VALU.bak b/MWT_VALU.bak
@@ -1,4 +1,4 @@
-;       Values File for MWTWIN Program (v6.47)
+;       Values File for MWTWIN Program (v6.48)
 ;
 ; File Automatically Created -- Select Save Values and Formulas under the Options Menu
 ;
@@ -371,23 +371,23 @@ FragModelIonAlignment=0
 SeriesPlotMode=1
 SeriesLineStyle=0
 SeriesLineWidth=1
-SeriesLineColor=255
-SeriesLineToBaseColor=255
-SeriesBarFillColor=255
+SeriesLineColor=16711680
+SeriesLineToBaseColor=16711680
+SeriesBarFillColor=16711680
 SeriesPointStyle=0
-SeriesPointColor=255
+SeriesPointColor=16711680
 AnnotationFontName=Arial
 AnnotationFontSize=10
 AnnotationFontColor=0
 [PlotOptions_Series2]
 SeriesPlotMode=1
 SeriesLineStyle=0
 SeriesLineWidth=1
-SeriesLineColor=40960
-SeriesLineToBaseColor=40960
-SeriesBarFillColor=40960
+SeriesLineColor=32768
+SeriesLineToBaseColor=32768
+SeriesBarFillColor=32768
 SeriesPointStyle=0
-SeriesPointColor=40960
+SeriesPointColor=32768
 AnnotationFontName=Arial
 AnnotationFontSize=10
 AnnotationFontColor=0
@@ -422,7 +422,7 @@ PrecisionY=1
 CursorVisible=True
 CursorSnapToData=False
 CursorColor=0
-CursorPositionX=0
+CursorPositionX=100
 CursorPositionY=0
 AutoLabelPeaksDisplayXPosition=True
 AutoLabelPeaksDisplayYPosition=False

diff --git a/MsiSetup/MwtWinMsiSetup.cache b/MsiSetup/MwtWinMsiSetup.cache
diff --git a/MsiSetup/MwtWinMsiSetup.wip b/MsiSetup/MwtWinMsiSetup.wip
diff --git a/MwtWinDll/ErrorLog.txt b/MwtWinDll/ErrorLog.txt
diff --git a/MwtWinDll/MwtWinDll.vbw b/MwtWinDll/MwtWinDll.vbw
@@ -1,7 +1,7 @@
 MolecularWeightCalculator = 22, 24, 746, 516, 
 MWCompoundClass = 132, 144, 856, 636, C
 MWPeptideClass = 132, 144, 856, 636, 
-ElementAndMassRoutines = 154, 168, 891, 660, Z
+ElementAndMassRoutines = 154, 168, 891, 660, 
 modSharedVBRoutines = 0, 0, 795, 492, C
 MWCapillaryFlowClass = 154, 168, 884, 660, C
 frmProgress = 115, 115, 784, 491, C, 23, 23, 670, 391, C

diff --git a/MwtWinDll/MwtWinDllTest.exe b/MwtWinDll/MwtWinDllTest.exe
diff --git a/MwtWinDll/MwtWinDllTest.vbp b/MwtWinDll/MwtWinDllTest.vbp
@@ -1,23 +1,24 @@
 Type=Exe
 Reference=*\G{00020430-0000-0000-C000-000000000046}#2.0#0#C:\WINDOWS\system32\stdole2.tlb#OLE Automation
-Reference=*\G{40A1F1BF-ADB0-441E-BF5F-0A5E4A1DDC48}#1.0#0#MwtWindll.dll#Molecular Weight Calculator - Dll Version
-Object={3B7C8863-D78F-101B-B9B5-04021C009402}#1.2#0; richtx32.ocx
-Object={5E9E78A0-531B-11CF-91F6-C2863C385E30}#1.0#0; MSFLXGRD.OCX
+Reference=*\G{2779F0A5-153F-49E8-BDA8-2417488A54A3}#1.0#0#MwtWindll.dll#Molecular Weight Calculator - Dll Version
+Object={3B7C8863-D78F-101B-B9B5-04021C009402}#1.2#0; richtx32.Ocx
+Object={5E9E78A0-531B-11CF-91F6-C2863C385E30}#1.0#0; msflxgrd.ocx
 Form=MwtWinDllTest.frm
 Module=modMwtWinDllTest; MwtWinDllTest.bas
 Form=frmresults.frm
 IconForm="frmMwtWinDllTest"
 Startup="Sub Main"
 HelpFile=""
+Title="MwtWinDllTest"
 ExeName32="MwtWinDllTest.exe"
 Command32=""
 Name="MwtWinDllTest"
 HelpContextID="0"
 CompatibleMode="0"
 MajorVer=1
 MinorVer=0
-RevisionVer=0
-AutoIncrementVer=0
+RevisionVer=2
+AutoIncrementVer=1
 ServerSupportFiles=0
 VersionCompanyName="PNNL"
 CompilationType=0

diff --git a/MwtWinDll/MwtWinDllTest.vbw b/MwtWinDll/MwtWinDllTest.vbw
@@ -1,3 +1,3 @@
-frmMwtWinDllTest = 75, 21, 514, 513, , 10, -7, 777, 590, C
+frmMwtWinDllTest = 75, 21, 514, 513, Z, 10, -7, 777, 590, C
 modMwtWinDllTest = 22, 24, 866, 533, 
 frmResults = 110, 120, 952, 647, , 66, 72, 908, 599, C
diff --git a/MwtWinDll/MwtWinDll_MergeModule/MwtWinDll_MergeModule.cache b/MwtWinDll/MwtWinDll_MergeModule/MwtWinDll_MergeModule.cache
diff --git a/MwtWinDll/MwtWinDll_MergeModule/MwtWinDll_MergeModule.wip b/MwtWinDll/MwtWinDll_MergeModule/MwtWinDll_MergeModule.wip
diff --git a/MwtWinDll/MwtWindll.dll b/MwtWinDll/MwtWindll.dll
diff --git a/MwtWinDll/MwtWindll.exp b/MwtWinDll/MwtWindll.exp
diff --git a/MwtWinDll/MwtWindll.lib b/MwtWinDll/MwtWindll.lib
diff --git a/MwtWinDll/MwtWindll.vbp b/MwtWinDll/MwtWindll.vbp
@@ -21,7 +21,7 @@ CompatibleMode="0"
 CompatibleEXE32="MwtWindll.dll"
 MajorVer=2
 MinorVer=37
-RevisionVer=75
+RevisionVer=76
 AutoIncrementVer=1
 ServerSupportFiles=0
 VersionComments="Written by Matthew Monroe"

diff --git a/MwtWinDll/RevisionHistory.txt b/MwtWinDll/RevisionHistory.txt
@@ -1,5 +1,10 @@
 MwtWin.Dll Change Log
 
+Version 2.37, Build 75; October 10, 2010
+	- Now checking for PredictedConvIterations in ComputeIsotopicAbundancesInternal surpassing the 32-bit integer boundary (2147483647)
+	- Now checking for the Iteration tracking variable in ConvoluteMasses surpassing the 32-bit integer boundary
+		- If this happens, then resets the iterations to 0
+
 Version 2.37, Build 74; October 16, 2009
 	- Added support for c and z ions in function GetFragmentationMasses()
 	- Changed blnShowCharge() from type Integer to type Boolean in the GetFragmentationMasses() function

diff --git a/MwtWinDll/WorkingRoutines.bas b/MwtWinDll/WorkingRoutines.bas
@@ -404,7 +404,7 @@ Public Function ComputeIsotopicAbundancesInternal(ByRef strFormulaIn As String,
         Exit Function
     End If
 
-    On Error GoTo IsoAbundanceErrorHandler
+On Error GoTo IsoAbundanceErrorHandler
 
     ' Change strHeaderMassToCharge to "Neutral Mass" if intChargeState = 0 and strHeaderMassToCharge is "Mass/Charge"
     If intChargeState = 0 Then
@@ -814,10 +814,17 @@ Public Function ComputeIsotopicAbundancesInternal(ByRef strFormulaIn As String,
     Next intElementIndex
 
     ' Examine IsoStats() to predict the number of ConvolutionIterations
+    ' Note that PredictedConvIterations could become larger than a long (32-bit integer)
+    ' We're using on error resume next to catch this
+
+On Error Resume Next
+
     PredictedConvIterations = IsoStats(1).ResultsCount
     For intElementIndex = 2 To intElementCount
         PredictedConvIterations = PredictedConvIterations * IsoStats(2).ResultsCount
     Next intElementIndex
+
+On Error GoTo IsoAbundanceErrorHandler
 
     If blnShowProgressForm Then
         frmProgress.InitializeForm "Finding Isotopic Abundances", 0, IsoStats(1).ResultsCount, False
@@ -1182,17 +1189,30 @@ Private Function FindIndexForNominalMass(IsoCombos() As Long, ComboIndex As Long
     FindIndexForNominalMass = (lngWorkingMass - AtomCount * Round(ThisElementsIsotopes(1).Mass, 0)) + 1
 End Function
 
-Private Sub ConvoluteMasses(ByRef ConvolutedAbundances() As udtIsoResultsOverallType, ByRef ConvolutedAbundanceStartMass As Long, ByRef WorkingRow As Long, ByRef WorkingAbundance As Single, ByRef WorkingMassTotal As Long, ByRef ElementTrack As Integer, ByRef IsoStats() As udtIsoResultsByElementType, ByRef ElementCount As Integer, ByRef Iterations As Long)
+Private Sub ConvoluteMasses(ByRef ConvolutedAbundances() As udtIsoResultsOverallType, _
+                            ByRef ConvolutedAbundanceStartMass As Long, _
+                            ByRef WorkingRow As Long, _
+                            ByRef WorkingAbundance As Single, _
+                            ByRef WorkingMassTotal As Long, _
+                            ByRef ElementTrack As Integer, _
+                            ByRef IsoStats() As udtIsoResultsByElementType, _
+                            ByRef ElementCount As Integer, _
+                            ByRef Iterations As Long)
+
     ' Recursive function to Convolute the Results in IsoStats() and store in ConvolutedAbundances(); 1-based array
 
     Dim IndexToStoreResult As Long, RowIndex As Long
     Dim NewAbundance As Single, NewMassTotal As Long
 
     If KeyPressAbortProcess > 1 Then Exit Sub
 
-    Iterations = Iterations + 1
-    If Iterations Mod 10000 = 0 Then
-        DoEvents
+    If Iterations < 2147483647 Then
+        Iterations = Iterations + 1
+        If Iterations Mod 10000 = 0 Then
+            DoEvents
+        End If
+    Else
+        Iterations = 0
     End If
 
     NewAbundance = WorkingAbundance * IsoStats(ElementTrack).MassAbundances(WorkingRow)
@@ -1208,6 +1228,7 @@ Private Sub ConvoluteMasses(ByRef ConvolutedAbundances() As udtIsoResultsOverall
         End With
     Else
         For RowIndex = 1 To IsoStats(ElementTrack + 1).ResultsCount
+            ' Recursively call this function
             ConvoluteMasses ConvolutedAbundances(), ConvolutedAbundanceStartMass, RowIndex, NewAbundance, NewMassTotal, ElementTrack + 1, IsoStats(), ElementCount, Iterations
         Next RowIndex
     End If

diff --git a/MwtWinDll/clsMwtWin.cls b/MwtWinDll/clsMwtWin.cls
@@ -23,7 +23,7 @@ Option Explicit
 '
 ' Project started: November 12, 2002
 
-Private Const PROGRAM_DATE = "October 16, 2009"
+Private Const PROGRAM_DATE = "October 10, 2010"
 Private Const PROGRAM_VERSION = "2.37"
 
 ' Duplicate of enum statements in ElementAndMassRoutines.bas

diff --git a/Mwtwin.vbp b/Mwtwin.vbp
@@ -2,10 +2,10 @@ Type=Exe
 Reference=*\G{ADB880A2-D8FF-11CF-9377-00AA003B7A11}#4.0#0#C:\WINDOWS\SysWow64\hhctrl.ocx#HHCtrl 4.0 Type Library
 Reference=*\G{F935DC20-1CF0-11D0-ADB9-00C04FD58A0B}#1.0#0#C:\WINDOWS\SysWOW64\wshom.ocx#Windows Script Host Object Model
 Reference=*\G{C4BE505F-B909-4F29-9F14-365325BDB989}#2e.0#0#C:\WINDOWS\SysWOW64\CWSpectrumDll.dll#CWSpectrumDLL
-Reference=*\G{5847469D-67A3-42D8-841C-FE5A387950AE}#1.0#0#C:\WINDOWS\SysWOW64\MwtWindll.dll#Molecular Weight Calculator - Dll Version
-Object={5E9E78A0-531B-11CF-91F6-C2863C385E30}#1.0#0; MSFlxGrd.ocx
-Object={3B7C8863-D78F-101B-B9B5-04021C009402}#1.2#0; richtx32.ocx
-Object={F9043C88-F6F2-101A-A3C9-08002B2F49FB}#1.2#0; ComDlg32.OCX
+Reference=*\G{2779F0A5-153F-49E8-BDA8-2417488A54A3}#1.0#0#MwtWindll.dll#Molecular Weight Calculator - Dll Version
+Object={5E9E78A0-531B-11CF-91F6-C2863C385E30}#1.0#0; msflxgrd.ocx
+Object={3B7C8863-D78F-101B-B9B5-04021C009402}#1.2#0; richtx32.Ocx
+Object={F9043C88-F6F2-101A-A3C9-08002B2F49FB}#1.2#0; comdlg32.ocx
 Form=mwtwin.frm
 Module=MwtWinProcedures; MWTWIN.BAS
 Form=ABOUT.FRM
@@ -52,8 +52,8 @@ HelpContextID="0"
 Description="Molecular Weight Calculator for Windows, v6.41"
 CompatibleMode="0"
 MajorVer=6
-MinorVer=47
-RevisionVer=237
+MinorVer=48
+RevisionVer=238
 AutoIncrementVer=1
 ServerSupportFiles=0
 VersionComments="by Matthew Monroe "

diff --git a/Mwtwin.vbw b/Mwtwin.vbw
@@ -1,5 +1,5 @@
 frmMain = 0, 0, 0, 0, C, 132, 174, 855, 641, C
-MwtWinProcedures = 88, 116, 1011, 553, 
+MwtWinProcedures = 88, 116, 1011, 553, Z
 frmAboutBox = 0, 0, 0, 0, C, 44, 58, 767, 525, C
 frmChangeFont = 0, 0, 0, 0, C, 66, 87, 789, 554, C
 frmChangeValue = 0, 0, 0, 0, C, 88, 116, 811, 583, C
@@ -20,7 +20,7 @@ frmIntro = 0, 0, 0, 0, C, 22, 29, 745, 496, C
 frmMMConvert = 66, 87, 789, 554, , 22, 29, 745, 496, C
 modSharedVBRoutines = 44, 58, 967, 495, 
 frmSetValue = 0, 0, 0, 0, C, 66, 87, 789, 554, C
-frmFragmentationModelling = 154, 203, 1490, 753, Z, 88, 116, 811, 583, C
+frmFragmentationModelling = 154, 203, 1490, 753, , 88, 116, 811, 583, C
 frmIonMatchOptions = 0, 0, 0, 0, C, 110, 145, 833, 612, C
 frmFinder = 0, 0, 0, 0, C, 132, 174, 855, 641, C
 frmIsotopicDistribution = 154, 203, 835, 679, , 154, 203, 877, 670, C

diff --git a/RevisionHistory.txt b/RevisionHistory.txt
@@ -514,3 +514,7 @@ Revision 6.46 - October 16, 2009
 
 Revision 6.47 - October 26, 2009
 	- Updated the Mole/Mass Converter window to include m/z conversion tools, including M+H conversion, and calculation of mass ranges for a given ppm-based tolerance
+
+Revision 6.48 - October 10, 2010
+	- New version of MwtWindll.dll that avoids overflow errors when computing isotopic distributions for large compounds
+		- Example: C489 H300 F27 Fe8 N72 Ni6 O27 S9
diff --git a/SetupHelp.txt b/SetupHelp.txt
@@ -47,7 +47,7 @@ to run the "Molecular Weight Calculator.msi" setup file.
 Written by Matthew Monroe for the Department of Energy (PNNL, Richland, WA)
 
 E-mail: matthew.monroe@pnl.gov or matt@alchemistmatt.com
-Website: http://ncrr.pnl.gov/ or http://www.sysbio.org/resources/staff/ or
+Website: http://omics.pnl.gov/software or http://www.sysbio.org/resources/staff/ or
 http://www.alchemistmatt.com/ or http://come.to/alchemistmatt/
 -------------------------------------------------------------------------------
 

diff --git a/mwt_valu.ini b/mwt_valu.ini
@@ -1,4 +1,4 @@
-;       Values File for MWTWIN Program (v6.47)
+;       Values File for MWTWIN Program (v6.48)
 ;
 ; File Automatically Created -- Select Save Values and Formulas under the Options Menu
 ;
@@ -371,23 +371,23 @@ FragModelIonAlignment=0
 SeriesPlotMode=1
 SeriesLineStyle=0
 SeriesLineWidth=1
-SeriesLineColor=255
-SeriesLineToBaseColor=255
-SeriesBarFillColor=255
+SeriesLineColor=16711680
+SeriesLineToBaseColor=16711680
+SeriesBarFillColor=16711680
 SeriesPointStyle=0
-SeriesPointColor=255
+SeriesPointColor=16711680
 AnnotationFontName=Arial
 AnnotationFontSize=10
 AnnotationFontColor=0
 [PlotOptions_Series2]
 SeriesPlotMode=1
 SeriesLineStyle=0
 SeriesLineWidth=1
-SeriesLineColor=40960
-SeriesLineToBaseColor=40960
-SeriesBarFillColor=40960
+SeriesLineColor=32768
+SeriesLineToBaseColor=32768
+SeriesBarFillColor=32768
 SeriesPointStyle=0
-SeriesPointColor=40960
+SeriesPointColor=32768
 AnnotationFontName=Arial
 AnnotationFontSize=10
 AnnotationFontColor=0
@@ -422,7 +422,7 @@ PrecisionY=1
 CursorVisible=True
 CursorSnapToData=False
 CursorColor=0
-CursorPositionX=0
+CursorPositionX=100
 CursorPositionY=0
 AutoLabelPeaksDisplayXPosition=True
 AutoLabelPeaksDisplayYPosition=False

diff --git a/mwtwin.exe b/mwtwin.exe
diff --git a/mwtwin.ini b/mwtwin.ini
@@ -1,4 +1,4 @@
-;       Options File for MWTWIN Program (v6.47)
+;       Options File for MWTWIN Program (v6.48)
 ;
 ; File Automatically Created -- Select Save Options As Defaults in Preferences under the Options Menu
 ;