From 840590ac947356bf9410245f4cfa2723e7ddbfde Mon Sep 17 00:00:00 2001 From: Matthew Monroe Date: Wed, 16 May 2012 05:05:43 +0000 Subject: [PATCH] Version 2.37, Build 78; May 15, 2012 - Added parameter blnAddProtonChargeCarrier to ComputeIsotopicAbundances --- Batch.txt | 4 ++ BatchSimple.txt | 4 ++ FileIOFunctions.bas | 2 + MWTWIN.BAS | 26 ++++++-- MWT_ELEM.bak | 2 +- MWT_VALU.bak | 61 +++++++++--------- MsiSetup/MwtWinMsiSetup.cache | Bin 24064 -> 24064 bytes MsiSetup/MwtWinMsiSetup.wip | Bin 2539520 -> 2605056 bytes MwtWinDll/MwtWinDll.vbw | 2 +- MwtWinDll/MwtWinDllTest.exe | Bin 53248 -> 53248 bytes MwtWinDll/MwtWinDllTest.vbp | 10 +-- MwtWinDll/MwtWinDllTest.vbw | 2 +- ...ller.bat => EditMwtWinDll_MergeModule.bat} | 0 .../MwtWinDll_MergeModule.cache | Bin 23552 -> 24064 bytes .../MwtWinDll_MergeModule.wip | Bin 638976 -> 688128 bytes MwtWinDll/MwtWindll.dll | Bin 409600 -> 409600 bytes MwtWinDll/MwtWindll.exp | Bin 1013 -> 1013 bytes MwtWinDll/MwtWindll.lib | Bin 2626 -> 2626 bytes MwtWinDll/MwtWindll.vbp | 2 +- MwtWinDll/RevisionHistory.txt | 3 + MwtWinDll/WorkingRoutines.bas | 9 ++- MwtWinDll/clsMwtWin.cls | 7 +- Mwtwin.vbp | 4 +- Mwtwin.vbw | 8 +-- ReadMe.txt | 2 +- ReferenceDocs/Isotope_Table.xls | Bin 0 -> 38912 bytes RevisionHistory.txt | 3 + SetupHelp.txt | 56 ---------------- frmIsotopicAbundance.frm | 23 ++++++- mwt_elem.dat | 2 +- mwt_valu.ini | 45 ++++++------- mwtwin.exe | Bin 1552384 -> 1556480 bytes mwtwin.ini | 2 +- 33 files changed, 143 insertions(+), 136 deletions(-) rename MwtWinDll/MwtWinDll_MergeModule/{EditMwtWinDll_Installer.bat => EditMwtWinDll_MergeModule.bat} (100%) create mode 100644 ReferenceDocs/Isotope_Table.xls delete mode 100644 SetupHelp.txt diff --git a/Batch.txt b/Batch.txt index 62af40b..6ecfd97 100644 --- a/Batch.txt +++ b/Batch.txt @@ -134,3 +134,7 @@ CH2(CH2)7CH2Br ; Change the charge state with the following command ISOTOPICDISTRIBUTIONCHARGE=2 CH2(CH2)7CH2Br + +; Disable adding a proton when computing m/z +ISOTOPICDISTRIBUTIONADDPROTON=False +CH2(CH2)7CH2Br diff --git a/BatchSimple.txt b/BatchSimple.txt index 2852f32..435924f 100644 --- a/BatchSimple.txt +++ b/BatchSimple.txt @@ -6,3 +6,7 @@ CH2(CH2)7CH2Br ; Change the charge state with the following command ISOTOPICDISTRIBUTIONCHARGE=2 CH2(CH2)7CH2Br + +; Disable adding a proton when computing m/z +ISOTOPICDISTRIBUTIONADDPROTON=False +CH2(CH2)7CH2Br diff --git a/FileIOFunctions.bas b/FileIOFunctions.bas index 315aaf9..cd66476 100644 --- a/FileIOFunctions.bas +++ b/FileIOFunctions.bas @@ -1358,6 +1358,7 @@ On Error GoTo LoadValuesAndFormulasErrorHandler frmIsotopicDistribution.txtEffectiveResolution = strSettingInFile Case "IONPLOTRESOLUTIONMASS": frmIsotopicDistribution.txtEffectiveResolutionMass = strSettingInFile Case "IONPLOTGAUSSIANQUALITY": frmIsotopicDistribution.txtGaussianQualityFactor = strSettingInFile + Case "IONPLOTADDPROTON": frmIsotopicDistribution.chkAddProtonChargeCarrier.value = lngSettingInFile Case "IONCOMPARISONPLOTCOLOR": frmIsotopicDistribution.lblComparisonListPlotColor.BackColor = lngSettingInFile Case "IONCOMPARISONPLOTTYPE" ValidateValueLng lngSettingInFile, 0, 2, 0 ' ipmSticksToZero @@ -2381,6 +2382,7 @@ On Error GoTo SaveValuesErrorHandler Print #OutFileNum, "IonPlotResolution=" & Trim(.txtEffectiveResolution.Text) Print #OutFileNum, "IonPlotResolutionMass=" & Trim(.txtEffectiveResolutionMass.Text) Print #OutFileNum, "IonPlotGaussianQuality=" & Trim(.txtGaussianQualityFactor.Text) + Print #OutFileNum, "IonPlotAddProton=" & CheckBoxToIntegerString(.chkAddProtonChargeCarrier) Print #OutFileNum, "IonComparisonPlotColor=" & Trim(.lblComparisonListPlotColor.BackColor) Print #OutFileNum, "IonComparisonPlotType=" & Trim(.cboComparisonListPlotType.ListIndex) Print #OutFileNum, "IonComparisonPlotNormalize=" & CheckBoxToIntegerString(.chkComparisonListNormalize) diff --git a/MWTWIN.BAS b/MWTWIN.BAS index 58a1c50..7d13c54 100644 --- a/MWTWIN.BAS +++ b/MWTWIN.BAS @@ -30,7 +30,7 @@ Option Explicit ' *** Be sure to update version in Project | Properties also *** Public Const PROGRAM_VERSION = "6.49" -Public Const PROGRAM_DATE = "April 11, 2012" +Public Const PROGRAM_DATE = "May 15, 2012" ' *** ' @@ -276,7 +276,7 @@ Public Sub AddToIntro(strAdd As String, Optional blnUseMsgBoxInstead As Boolean frmIntro.lblLoadStatus.Caption = frmIntro.lblLoadStatus.Caption & vbCrLf & strAdd If blnErrorMessage Then gBlnLoadStatusOK = False - frmIntro.CmdOK.Visible = True + frmIntro.cmdOK.Visible = True End If End If @@ -519,6 +519,7 @@ Public Sub BatchProcessTextFile(Optional strInputFilename As String = "", Option Dim strHeaderMass As String Dim strHeaderFraction As String Dim strHeaderIntensity As String + Dim blnAddProtonChargeCarrier As Boolean Dim InFileNum As Integer, OutFileNum As Integer @@ -551,6 +552,7 @@ Public Sub BatchProcessTextFile(Optional strInputFilename As String = "", Option strHeaderMass = LookupLanguageCaption(15210, "Mass/Charge") strHeaderFraction = LookupLanguageCaption(15220, "Fraction") strHeaderIntensity = LookupLanguageCaption(15230, "Intensity") + blnAddProtonChargeCarrier = True If strInputFilename = "" Then ' 1510 = Text Files, 1515 = .txt @@ -617,6 +619,7 @@ Public Sub BatchProcessTextFile(Optional strInputFilename As String = "", Option strSettingsUCase = UCase(strSettings) Select Case Trim(strCommand) + ' Output option commands Case "VERBOSEMODE" Select Case strSettingsUCase @@ -968,6 +971,19 @@ Public Sub BatchProcessTextFile(Optional strInputFilename As String = "", Option intIsotopicDistributionChargeState = CInt(strSettings) If blnVerboseMode Then Print #OutFileNum, COMMENT_CHAR & " Isotopic Distribution charge set to " & Trim(intIsotopicDistributionChargeState) End If + + Case "ISOTOPICDISTRIBUTIONADDPROTON" + ' Whether or not to add a proton whem charge is >=1 during Isotopic Distribution calculations + If blnVerboseMode Then Print #OutFileNum, "" + Select Case strSettingsUCase + Case "TRUE", "1", "ON" + If blnVerboseMode Then Print #OutFileNum, COMMENT_CHAR & " Isotopic Distribution calculations will add a proton when charge is >= 1" + blnAddProtonChargeCarrier = True + Case Else + If blnVerboseMode Then Print #OutFileNum, COMMENT_CHAR & " Isotopic Distribution calculations will not add a proton when charge is >= 1" + blnAddProtonChargeCarrier = False + End Select + Case Else Print #OutFileNum, COMMENT_CHAR & " Error: Unknown Command: " & strCommand End Select @@ -1044,7 +1060,7 @@ Public Sub BatchProcessTextFile(Optional strInputFilename As String = "", Option intIsotopicDistributionChargeState = 1 End If - lngErrorID = objMwtWin.ComputeIsotopicAbundances(strWork, intIsotopicDistributionChargeState, strResults, dblDummyArray, 0, strHeaderIsotopicAbundace, strHeaderMass, strHeaderFraction, strHeaderIntensity) + lngErrorID = objMwtWin.ComputeIsotopicAbundances(strWork, intIsotopicDistributionChargeState, strResults, dblDummyArray, 0, strHeaderIsotopicAbundace, strHeaderMass, strHeaderFraction, strHeaderIntensity, blnAddProtonChargeCarrier) If lngErrorID = 0 Then ' Formula parsed successfuly @@ -1814,7 +1830,7 @@ Public Sub Main() If Not gNonSaveExitApp Then If Not gBlnLoadStatusOK Then - frmIntro.CmdOK.SetFocus + frmIntro.cmdOK.SetFocus End If Else If gCommandLineInstructionsDisplayed Then @@ -2889,6 +2905,8 @@ On Error GoTo SetDefaultValuesAndFormulasErrorHandler SetCheckBox .chkAutoLabelPeaks, False SetCheckBox .chkPlotResults, True + + SetCheckBox .chkAddProtonChargeCarrier, True End With If blnShowDebugPrompts Then MsgBox "Call objMwtWin.Peptide.SetDefaultModificationSymbols" diff --git a/MWT_ELEM.bak b/MWT_ELEM.bak index 782c367..4ee6d9b 100644 --- a/MWT_ELEM.bak +++ b/MWT_ELEM.bak @@ -1,4 +1,4 @@ -; Elements File for MWTWIN program (v6.48) +; Elements File for MWTWIN program (v6.49) ; ; Comments may be added by preceding with a semicolon ; The heading [ELEMENTWEIGHTTYPE] 1 signifies that Average Elemental Weights are diff --git a/MWT_VALU.bak b/MWT_VALU.bak index 9c2d3da..ad35051 100644 --- a/MWT_VALU.bak +++ b/MWT_VALU.bak @@ -1,9 +1,9 @@ -; Values File for MWTWIN Program (v6.48) +; Values File for MWTWIN Program (v6.49) ; ; File Automatically Created -- Select Save Values and Formulas under the Options Menu ; -Formula0=C2H3NO -Formula1=C2H2O +Formula0=BrCH2(CH2)7CH2Br +Formula1=FeCl3-6H2O Formula2=Co(Bpy)(CO)4 Formula3=^13C6H6-.1H2O Formula4=HGlyLeuTyrOH @@ -126,15 +126,16 @@ IonPlotType=1 IonPlotResolution=5000 IonPlotResolutionMass=1000 IonPlotGaussianQuality=50 +IonPlotAddProton=1 IonComparisonPlotColor=255 IonComparisonPlotType=0 IonComparisonPlotNormalize=1 FinderAction=0 -FinderMWT=515.343 +FinderMWT=200 FinderPercentMaxWeight=400 -FinderPPM=1 +FinderPPM=0 FinderShowDeltaMass=1 -FinderWtTolerance=15 +FinderWtTolerance=0.05 FinderPercentTolerance=1 FinderMaxHits=100 FinderSortResults=1 @@ -149,48 +150,48 @@ FinderHighlightText=0 FinderAutoBoundsSet=1 FinderSortMode=0 FinderMin0=0 -FinderMax0=44 +FinderMax0=10 FinderCheckElements0=1 FinderPercentValue0=Percent FinderMin1=0 -FinderMax1=257 +FinderMax1=10 FinderCheckElements1=1 FinderPercentValue1=Percent FinderMin2=0 -FinderMax2=38 +FinderMax2=10 FinderCheckElements2=1 FinderPercentValue2=Percent FinderMin3=0 -FinderMax3=33 +FinderMax3=10 FinderCheckElements3=1 FinderPercentValue3=Percent FinderMin4=0 -FinderMax4=20 +FinderMax4=10 FinderCheckElements4=0 FinderPercentValue4=Percent FinderCustomWeight1=# or Element or Abbrev. FinderMin5=0 -FinderMax5=20 +FinderMax5=10 FinderCheckElements5=0 FinderPercentValue5=Percent FinderCustomWeight2=# or Element or Abbrev. FinderMin6=0 -FinderMax6=20 +FinderMax6=10 FinderCheckElements6=0 FinderPercentValue6=Percent FinderCustomWeight3=# or Element or Abbrev. FinderMin7=0 -FinderMax7=20 +FinderMax7=10 FinderCheckElements7=0 FinderPercentValue7=Percent FinderCustomWeight4=# or Element or Abbrev. FinderMin8=0 -FinderMax8=20 +FinderMax8=10 FinderCheckElements8=0 FinderPercentValue8=Percent FinderCustomWeight5=# or Element or Abbrev. FinderMin9=0 -FinderMax9=20 +FinderMax9=10 FinderCheckElements9=0 FinderPercentValue9=Percent FinderCustomWeight6=# or Element or Abbrev. @@ -205,8 +206,8 @@ FragModelModificationSymbol7=$,227.127,False,Cleavable ICAT [(^12C10)H17N3O3] FragModelModificationSymbol8=%,236.127,False,Cleavable ICAT [(^13C9)(^12C)H17N3O3] FragModelModificationSymbol9=~,442.225,False,ICAT D0 [C20H34N4O5S] FragModelModificationSymbol10=`,450.274,False,ICAT D8 [C20H26D8N4O5S] -FragModelNotationMode=0 -FragModelSequence=.FGAPPAGEISVDEGATAAILERGSSLLPK.G +FragModelNotationMode=1 +FragModelSequence=Arg-His-Pro-Glu-Tyr-Ala-Val FragModelNTerminus=0 FragModelCTerminus=0 FragModelIonType0=0 @@ -220,14 +221,14 @@ FragModelIonsToModify2=1 FragModelWaterLoss=1 FragModelAmmoniaLoss=0 FragModelPhosphateLoss=0 -FragModelDoubleCharge=1 +FragModelDoubleCharge=0 FragModelDoubleChargeThreshold=8 FragModelTripleCharge=0 FragModelTripleChargeThreshold=9 FragModelPrecursorIonRemove=1 -FragModelPrecursorIonMass=2808.52 +FragModelPrecursorIonMass=300 FragModelPrecursorIonMassWindow=2 -FragModelIonMatchWindow=0.1 +FragModelIonMatchWindow=0.5 FragModelIonIntensity0=10 FragModelIonIntensity1=50 FragModelIonIntensity2=50 @@ -1443,11 +1444,11 @@ FragModelIonAlignment=0 SeriesPlotMode=1 SeriesLineStyle=0 SeriesLineWidth=1 -SeriesLineColor=16711680 -SeriesLineToBaseColor=16711680 -SeriesBarFillColor=16711680 +SeriesLineColor=255 +SeriesLineToBaseColor=255 +SeriesBarFillColor=255 SeriesPointStyle=0 -SeriesPointColor=16711680 +SeriesPointColor=255 AnnotationFontName=Arial AnnotationFontSize=10 AnnotationFontColor=0 @@ -1455,11 +1456,11 @@ AnnotationFontColor=0 SeriesPlotMode=1 SeriesLineStyle=0 SeriesLineWidth=1 -SeriesLineColor=32768 -SeriesLineToBaseColor=32768 -SeriesBarFillColor=32768 +SeriesLineColor=40960 +SeriesLineToBaseColor=40960 +SeriesBarFillColor=40960 SeriesPointStyle=0 -SeriesPointColor=32768 +SeriesPointColor=40960 AnnotationFontName=Arial AnnotationFontSize=10 AnnotationFontColor=0 @@ -1494,7 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-Object={3B7C8863-D78F-101B-B9B5-04021C009402}#1.2#0; richtx32.Ocx -Object={5E9E78A0-531B-11CF-91F6-C2863C385E30}#1.0#0; msflxgrd.ocx +Reference=*\G{00020430-0000-0000-C000-000000000046}#2.0#0#C:\Windows\SysWOW64\stdole2.tlb#OLE Automation +Reference=*\G{22E3BE8D-4CAB-4EA3-87EC-2B1C8512C0FD}#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 @@ -17,7 +17,7 @@ HelpContextID="0" CompatibleMode="0" MajorVer=1 MinorVer=0 -RevisionVer=2 +RevisionVer=3 AutoIncrementVer=1 ServerSupportFiles=0 VersionCompanyName="PNNL" diff --git a/MwtWinDll/MwtWinDllTest.vbw b/MwtWinDll/MwtWinDllTest.vbw index 4c4780b..625c2fc 100644 --- a/MwtWinDll/MwtWinDllTest.vbw +++ b/MwtWinDll/MwtWinDllTest.vbw @@ -1,3 +1,3 @@ -frmMwtWinDllTest = 75, 21, 514, 513, Z, 10, -7, 777, 590, C 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62c9426357fc6b5838eaad2697556cb426061c87..eca9b060288c712667312b175b80988cd9eece79 100644 GIT binary patch delta 194 zcmX>ka!6!?6o;|7p|Po{iRDJ6I7T>Ua|dGvf;agGlN!rj!Oi}gm6#te!4*yBVpC%U z3GbPl&n`bXgzW`F%7q=OBadAT$)GtLT3~}FpW?7UDCXjXidt}5VG&({EcyzjR)R|l E035_M3jhEB delta 194 zcmX>ka!6!?6o;Xaskx=OvGGQwI7T>Ua|dGvf;agGlN!s^1RKB2O3V+K;EE=5v8l0w zg!fF&XP2KG!uA3o<-!itk;krvWY8QAEwDk8PjOfv6mxMxMJ+h3u!yce7JUU%E5W4& E0C^5F)Bpeg diff --git a/MwtWinDll/MwtWindll.vbp b/MwtWinDll/MwtWindll.vbp index 466cba0..4399eb5 100644 --- a/MwtWinDll/MwtWindll.vbp +++ b/MwtWinDll/MwtWindll.vbp @@ -21,7 +21,7 @@ CompatibleMode="0" CompatibleEXE32="MwtWindll.dll" MajorVer=2 MinorVer=37 -RevisionVer=78 +RevisionVer=79 AutoIncrementVer=1 ServerSupportFiles=0 VersionComments="Written by Matthew Monroe" diff --git a/MwtWinDll/RevisionHistory.txt b/MwtWinDll/RevisionHistory.txt index 205199e..dba070c 100644 --- a/MwtWinDll/RevisionHistory.txt +++ b/MwtWinDll/RevisionHistory.txt @@ -1,5 +1,8 @@ MwtWin.Dll Change Log +Version 2.37, Build 78; May 15, 2012 + - Added parameter blnAddProtonChargeCarrier to ComputeIsotopicAbundances + Version 2.37, Build 77; August 5, 2011 - Recompiled due to new computer OS diff --git a/MwtWinDll/WorkingRoutines.bas b/MwtWinDll/WorkingRoutines.bas index e621a68..14f464a 100644 --- a/MwtWinDll/WorkingRoutines.bas +++ b/MwtWinDll/WorkingRoutines.bas @@ -330,9 +330,10 @@ Public Function TestComputeIsotopicAbundances(ByRef strFormulaIn As String, ByVa End Function -Public Function ComputeIsotopicAbundancesInternal(ByRef strFormulaIn As String, ByVal intChargeState As Integer, ByRef strResults As String, ByRef ConvolutedMSData2DOneBased() As Double, ByRef ConvolutedMSDataCount As Long, Optional ByVal strHeaderIsotopicAbundances As String = "Isotopic Abundances for", Optional ByVal strHeaderMassToCharge As String = "Mass/Charge", Optional ByVal strHeaderFraction As String = "Fraction", Optional ByVal strHeaderIntensity As String = "Intensity", Optional blnUseFactorials As Boolean = False) As Integer +Public Function ComputeIsotopicAbundancesInternal(ByRef strFormulaIn As String, ByVal intChargeState As Integer, ByRef strResults As String, ByRef ConvolutedMSData2DOneBased() As Double, ByRef ConvolutedMSDataCount As Long, Optional ByVal strHeaderIsotopicAbundances As String = "Isotopic Abundances for", Optional ByVal strHeaderMassToCharge As String = "Mass/Charge", Optional ByVal strHeaderFraction As String = "Fraction", Optional ByVal strHeaderIntensity As String = "Intensity", Optional blnUseFactorials As Boolean = False, Optional blnAddProtonChargeCarrier As Boolean = True) As Integer ' Computes the Isotopic Distribution for a formula, returns uncharged mass vlaues if intChargeState=0, ' M+H values if intChargeState=1, and convoluted m/z if intChargeState is > 1 + ' If blnAddProtonChargeCarrier is False, then still convlutes by charge, but doesn't add a proton ' Updates strFormulaIn to the properly formatted formula ' Returns the results in strResults ' Returns 0 if success, or -1 if an error @@ -907,7 +908,11 @@ On Error GoTo IsoAbundanceErrorHandler ConvolutedMSData2DOneBased(lngMassIndex, 1) = .Abundance / dblMaxAbundance * 100 If intChargeState >= 1 Then - ConvolutedMSData2DOneBased(lngMassIndex, 0) = ConvoluteMassInternal(ConvolutedMSData2DOneBased(lngMassIndex, 0), 0, intChargeState) + If blnAddProtonChargeCarrier Then + ConvolutedMSData2DOneBased(lngMassIndex, 0) = ConvoluteMassInternal(ConvolutedMSData2DOneBased(lngMassIndex, 0), 0, intChargeState) + Else + ConvolutedMSData2DOneBased(lngMassIndex, 0) = ConvolutedMSData2DOneBased(lngMassIndex, 0) / intChargeState + End If End If End With Next lngMassIndex diff --git a/MwtWinDll/clsMwtWin.cls b/MwtWinDll/clsMwtWin.cls index e24c537..d32e5d7 100644 --- a/MwtWinDll/clsMwtWin.cls +++ b/MwtWinDll/clsMwtWin.cls @@ -80,11 +80,14 @@ Public Function ComputeMass(ByVal strFormula As String) As Double End Function -Public Function ComputeIsotopicAbundances(ByRef strFormulaIn As String, ByVal intChargeState As Integer, ByRef strResults As String, ByRef ConvolutedMSData2DOneBased() As Double, ByRef ConvolutedMSDataCount As Long, Optional ByVal strHeaderIsotopicAbundances As String = "Isotopic Abundances for", Optional ByVal strHeaderMass As String = "Mass", Optional ByVal strHeaderFraction As String = "Fraction", Optional ByVal strHeaderIntensity As String = "Intensity") As Integer +Public Function ComputeIsotopicAbundances(ByRef strFormulaIn As String, ByVal intChargeState As Integer, ByRef strResults As String, ByRef ConvolutedMSData2DOneBased() As Double, ByRef ConvolutedMSDataCount As Long, Optional ByVal strHeaderIsotopicAbundances As String = "Isotopic Abundances for", Optional ByVal strHeaderMass As String = "Mass", Optional ByVal strHeaderFraction As String = "Fraction", Optional ByVal strHeaderIntensity As String = "Intensity", Optional blnAddProtonChargeCarrier As Boolean = True) As Integer ' Computes the Isotopic Distribution for a formula ' Returns 0 if success, or -1 if an error - ComputeIsotopicAbundances = ComputeIsotopicAbundancesInternal(strFormulaIn, intChargeState, strResults, ConvolutedMSData2DOneBased(), ConvolutedMSDataCount, strHeaderIsotopicAbundances, strHeaderMass, strHeaderFraction, strHeaderIntensity, False) + Dim blnUseFactorials As Boolean + blnUseFactorials = False + + ComputeIsotopicAbundances = ComputeIsotopicAbundancesInternal(strFormulaIn, intChargeState, strResults, ConvolutedMSData2DOneBased(), ConvolutedMSDataCount, strHeaderIsotopicAbundances, strHeaderMass, strHeaderFraction, strHeaderIntensity, blnUseFactorials, blnAddProtonChargeCarrier) End Function Public Function ConvoluteMass(ByVal dblMassMZ As Double, ByVal intCurrentCharge As Integer, Optional ByVal intDesiredCharge As Integer = 1, Optional ByVal dblChargeCarrierMass As Double = 0) As Double diff --git a/Mwtwin.vbp b/Mwtwin.vbp index 61e9f7f..3bc2f26 100644 --- a/Mwtwin.vbp +++ b/Mwtwin.vbp @@ -2,7 +2,7 @@ Type=Exe Reference=*\G{ADB880A2-D8FF-11CF-9377-00AA003B7A11}#4.0#0#C:\Windows\System32\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{15DA4CC0-1F76-44AF-AE46-D943EA06917F}#1.0#0#C:\Windows\SysWOW64\MwtWindll.dll#Molecular Weight Calculator - Dll Version +Reference=*\G{22E3BE8D-4CAB-4EA3-87EC-2B1C8512C0FD}#1.0#0#MwtWinDll\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 @@ -53,7 +53,7 @@ Description="Molecular Weight Calculator for Windows, v6.49" CompatibleMode="0" MajorVer=6 MinorVer=49 -RevisionVer=242 +RevisionVer=243 AutoIncrementVer=1 ServerSupportFiles=0 VersionComments="by Matthew Monroe " diff --git a/Mwtwin.vbw b/Mwtwin.vbw index feb4409..e6ca0c4 100644 --- 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, Z +frmMain = 175, 175, 1539, 755, C, 132, 174, 855, 641, C +MwtWinProcedures = 88, 116, 1011, 553, 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 @@ -20,10 +20,10 @@ frmIntro = 0, 0, 0, 0, C, 22, 29, 745, 496, C frmMMConvert = 66, 87, 789, 554, C, 22, 29, 745, 496, C modSharedVBRoutines = 44, 58, 967, 495, C frmSetValue = 0, 0, 0, 0, C, 66, 87, 789, 554, C -frmFragmentationModelling = 154, 203, 1490, 753, , 88, 116, 811, 583, C +frmFragmentationModelling = 154, 203, 1490, 753, C, 88, 116, 811, 583, C frmIonMatchOptions = 0, 0, 1164, 580, C, 110, 145, 833, 612, C frmFinder = 176, 176, 1083, 635, C, 132, 174, 855, 641, C -frmIsotopicDistribution = 154, 203, 835, 679, C, 154, 203, 877, 670, C +frmIsotopicDistribution = 154, 203, 835, 679, , 154, 203, 877, 670, C frmProgress = 66, 87, 989, 524, C, 0, 0, 723, 467, C frmEditAbbrevDetails = 0, 0, 0, 0, C, 22, 29, 745, 496, C frmDiff = 0, 0, 0, 0, C, 44, 58, 767, 525, C diff --git a/ReadMe.txt b/ReadMe.txt index f8ef684..6de2c6c 100644 --- a/ReadMe.txt +++ b/ReadMe.txt @@ -46,7 +46,7 @@ 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 +E-mail: matthew.monroe@pnnl.gov or matt@alchemistmatt.com 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/ReferenceDocs/Isotope_Table.xls 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zFNGQuYEr00p*Dp&6zWo_N5PN6GrHNMKJ6P&Xh@+Eg~k;4Hj@Af{C!i}H>1#;LJJBl zDeyCQtts&LPbu*JKk*f;V(4Eyor@OqYwqzXmVTxC-+2{QSsiJ9;d12k;H^@L*us_a zF5Q-Wnf9?eS&yZ^fj$7~7?LLc%lrJw?YVtU$G-|XUXhqt=^o<|^!L(-(Oqbq_cr8( z2&9RXc=`+MF{J$cs}kAgI>hzoU$yVghogxqer2Un7ejZeaT>yL2L8SD`2AnxKadUE G_Wutf+~?2$ literal 0 HcmV?d00001 diff --git a/RevisionHistory.txt b/RevisionHistory.txt index 4f1e724..ad39435 100644 --- a/RevisionHistory.txt +++ b/RevisionHistory.txt @@ -527,3 +527,6 @@ Revision 6.48 - August 10, 2011 Revision 6.49 - April 11, 2012 - Added ability to change the digits of precision displayed for fragmentation masses in the Peptide Sequence and Fragmentation module + +Revision 6.49 - May 15, 2012 + - Added option to disable adding a proton when computing charged isotopic distribution m/z values diff --git a/SetupHelp.txt b/SetupHelp.txt deleted file mode 100644 index f8ef684..0000000 --- a/SetupHelp.txt +++ /dev/null @@ -1,56 +0,0 @@ -Molecular Weight Calculator - -This program can calculate the molecular weight and percent composition -of chemical formulas and amino acids, providing a graphical user interface to -edit the formulas and parsing options. It recognizes user-definable -abbreviations, custom elemental isotopes, and can display up to 20 compounds -simultaneously. It also includes a Mole/Mass Converter, Formula Finder, -Capillary Flow Modeller, Amino Acid Notation Converter, Peptide Sequence -Fragmentation Modeler, Isotopic Distribution Calculator, and built-in -calculator. Full program documentation is available by pressing F1 during -program operation. - -To install the Molecular Weight Calculator for Windows -9x/NT/00/ME/XP, run the "Molecular Weight Calculator.msi" file by -double-clicking on it. The install program should take care of -copying the files to the correct locations and registering all of -the components. If replacing an older version, the .INI and .DAT -files will be replaced. If you have abbreviations you want to save, -backup the MWT_ABBR.DAT file before installing. - -Note: Sometimes when upgrading from a previous version the Lang*.Ini -and MwtWin.Chm files do not get upgraded to the current version. -For this reason, if uprgrading, please delete the Lang*.ini and MwtWin.Chm -files in the Molecular Weight Calculator directory before running the -"Molecular Weight Calculator.msi" file. I apologize for the -inconvenience but have not found a way to fix the problem using the -current version of the Windows Installer. There are new versions of the -installer available, but I do not want to force users to have to update -their Windows Installer simply to install this software. - -If you do not have the Windows Installer on your machine, the .msi -file will not run and you must install the Windows Installer (it is -included by default in Windows 2000 and higher). I did not include the -Windows Installer as part of this download because it is an additional -1.4 MB to download. You can download the Windows Installer from Microsoft: - -If running Windows 95/98, download - http://download.microsoft.com/download/platformsdk/wininst/1.1/W9X/EN-US/InstMsi.exe - -If running Windows NT, download - http://download.microsoft.com/download/platformsdk/wininst/1.1/NT4/EN-US/InstMsi.exe - -Once you have installed the Windows Installer, you should be able -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://omics.pnl.gov/software or http://www.sysbio.org/resources/staff/ or -http://www.alchemistmatt.com/ or http://come.to/alchemistmatt/ -------------------------------------------------------------------------------- - -Licensed under the Apache License, Version 2.0; you may not use this file except -in compliance with the License. You may obtain a copy of the License at -http://www.apache.org/licenses/LICENSE-2.0 diff --git a/frmIsotopicAbundance.frm b/frmIsotopicAbundance.frm index 0edc982..9a0788d 100644 --- a/frmIsotopicAbundance.frm +++ b/frmIsotopicAbundance.frm @@ -13,6 +13,16 @@ Begin VB.Form frmIsotopicDistribution ScaleWidth = 10830 StartUpPosition = 3 'Windows Default Tag = "15000" + Begin VB.CheckBox chkAddProtonChargeCarrier + Caption = "Add Proton" + Height = 255 + Left = 3840 + TabIndex = 32 + Tag = "15100" + Top = 1200 + Value = 1 'Checked + Width = 1695 + End Begin VB.TextBox txtChargeState Height = 285 Left = 4920 @@ -257,7 +267,6 @@ Begin VB.Form frmIsotopicDistribution _ExtentX = 5318 _ExtentY = 873 _Version = 393217 - Enabled = -1 'True MultiLine = 0 'False TextRTF = $"frmIsotopicAbundance.frx":08CA BeginProperty Font {0BE35203-8F91-11CE-9DE3-00AA004BB851} @@ -890,6 +899,8 @@ On Error GoTo PositionFormControlsErrorHandler txtChargeState.Left = lngPreferredValue lblChargeState.Left = txtChargeState.Left - lblChargeState.Width - 60 + chkAddProtonChargeCarrier.Left = txtChargeState.Left - 1000 + Exit Sub PositionFormControlsErrorHandler: @@ -940,6 +951,8 @@ Public Sub StartIsotopicDistributionCalcs(blnSetFocusOnTextbox As Boolean, Optio Dim strFormula As String Dim strHeaderIsotopicAbundace As String, strHeaderMass As String Dim strHeaderFraction As String, strHeaderIntensity As String + Dim blnAddProtonChargeCarrier As Boolean + Dim lngCursorPos As Long Dim intChargeState As Integer @@ -963,6 +976,8 @@ On Error GoTo StartIsotopicDistributionCalcsErrorHandler intChargeState = 1 End If + blnAddProtonChargeCarrier = cChkBox(chkAddProtonChargeCarrier) + strHeaderIsotopicAbundace = LookupLanguageCaption(15200, "Isotopic Abundances for") If intChargeState = 0 Then strHeaderMass = LookupLanguageCaption(15215, "Neutral Mass") @@ -977,7 +992,7 @@ On Error GoTo StartIsotopicDistributionCalcsErrorHandler SwitchWeightMode emIsotopicMass ' Note: strFormula is passed ByRef - lngErrorID = objMwtWin.ComputeIsotopicAbundances(strFormula, intChargeState, strResults, ConvolutedMSData2D(), ConvolutedMSDataCount, strHeaderIsotopicAbundace, strHeaderMass, strHeaderFraction, strHeaderIntensity) + lngErrorID = objMwtWin.ComputeIsotopicAbundances(strFormula, intChargeState, strResults, ConvolutedMSData2D(), ConvolutedMSDataCount, strHeaderIsotopicAbundace, strHeaderMass, strHeaderFraction, strHeaderIntensity, blnAddProtonChargeCarrier) If lngErrorID = 0 Then ' Update rtfFormula with the capitalized formula @@ -1025,6 +1040,10 @@ Private Sub cboPlotType_Click() PlotIsotopicDistribution True End Sub +Private Sub chkAddProtonChargeCarrier_Click() + StartIsotopicDistributionCalcs False, False +End Sub + Private Sub chkAutoLabelPeaks_Click() PlotIsotopicDistribution True End Sub diff --git a/mwt_elem.dat b/mwt_elem.dat index 5e115df..18368f5 100644 --- a/mwt_elem.dat +++ b/mwt_elem.dat @@ -1,4 +1,4 @@ -; Elements File for MWTWIN program (v6.48) +; Elements File for MWTWIN program (v6.49) ; ; Comments may be added by preceding with a semicolon ; The heading [ELEMENTWEIGHTTYPE] 1 signifies that Average Elemental Weights are diff --git a/mwt_valu.ini b/mwt_valu.ini index 6f56483..e91c4a5 100644 --- a/mwt_valu.ini +++ b/mwt_valu.ini @@ -2,8 +2,8 @@ ; ; File Automatically Created -- Select Save Values and Formulas under the Options Menu ; -Formula0=C2H3NO -Formula1=C2H2O +Formula0=BrCH2(CH2)7CH2Br +Formula1=FeCl3-6H2O Formula2=Co(Bpy)(CO)4 Formula3=^13C6H6-.1H2O Formula4=HGlyLeuTyrOH @@ -126,15 +126,16 @@ IonPlotType=1 IonPlotResolution=5000 IonPlotResolutionMass=1000 IonPlotGaussianQuality=50 +IonPlotAddProton=1 IonComparisonPlotColor=255 IonComparisonPlotType=0 IonComparisonPlotNormalize=1 FinderAction=0 -FinderMWT=515.343 +FinderMWT=200 FinderPercentMaxWeight=400 -FinderPPM=1 +FinderPPM=0 FinderShowDeltaMass=1 -FinderWtTolerance=15 +FinderWtTolerance=0.05 FinderPercentTolerance=1 FinderMaxHits=100 FinderSortResults=1 @@ -149,48 +150,48 @@ FinderHighlightText=0 FinderAutoBoundsSet=1 FinderSortMode=0 FinderMin0=0 -FinderMax0=44 +FinderMax0=10 FinderCheckElements0=1 FinderPercentValue0=Percent FinderMin1=0 -FinderMax1=257 +FinderMax1=10 FinderCheckElements1=1 FinderPercentValue1=Percent FinderMin2=0 -FinderMax2=38 +FinderMax2=10 FinderCheckElements2=1 FinderPercentValue2=Percent FinderMin3=0 -FinderMax3=33 +FinderMax3=10 FinderCheckElements3=1 FinderPercentValue3=Percent FinderMin4=0 -FinderMax4=20 +FinderMax4=10 FinderCheckElements4=0 FinderPercentValue4=Percent FinderCustomWeight1=# or Element or Abbrev. FinderMin5=0 -FinderMax5=20 +FinderMax5=10 FinderCheckElements5=0 FinderPercentValue5=Percent FinderCustomWeight2=# or Element or Abbrev. FinderMin6=0 -FinderMax6=20 +FinderMax6=10 FinderCheckElements6=0 FinderPercentValue6=Percent FinderCustomWeight3=# or Element or Abbrev. FinderMin7=0 -FinderMax7=20 +FinderMax7=10 FinderCheckElements7=0 FinderPercentValue7=Percent FinderCustomWeight4=# or Element or Abbrev. FinderMin8=0 -FinderMax8=20 +FinderMax8=10 FinderCheckElements8=0 FinderPercentValue8=Percent FinderCustomWeight5=# or Element or Abbrev. FinderMin9=0 -FinderMax9=20 +FinderMax9=10 FinderCheckElements9=0 FinderPercentValue9=Percent FinderCustomWeight6=# or Element or Abbrev. @@ -205,8 +206,8 @@ FragModelModificationSymbol7=$,227.127,False,Cleavable ICAT [(^12C10)H17N3O3] FragModelModificationSymbol8=%,236.127,False,Cleavable ICAT [(^13C9)(^12C)H17N3O3] FragModelModificationSymbol9=~,442.225,False,ICAT D0 [C20H34N4O5S] FragModelModificationSymbol10=`,450.274,False,ICAT D8 [C20H26D8N4O5S] -FragModelNotationMode=0 -FragModelSequence=.FGAPPAGEISVDEGATAAILERGSSLLPK.G +FragModelNotationMode=1 +FragModelSequence=Arg-His-Pro-Glu-Tyr-Ala-Val FragModelNTerminus=0 FragModelCTerminus=0 FragModelIonType0=0 @@ -220,14 +221,14 @@ FragModelIonsToModify2=1 FragModelWaterLoss=1 FragModelAmmoniaLoss=0 FragModelPhosphateLoss=0 -FragModelDoubleCharge=1 +FragModelDoubleCharge=0 FragModelDoubleChargeThreshold=8 FragModelTripleCharge=0 FragModelTripleChargeThreshold=9 FragModelPrecursorIonRemove=1 -FragModelPrecursorIonMass=2808.52 +FragModelPrecursorIonMass=300 FragModelPrecursorIonMassWindow=2 -FragModelIonMatchWindow=0.1 +FragModelIonMatchWindow=0.5 FragModelIonIntensity0=10 FragModelIonIntensity1=50 FragModelIonIntensity2=50 @@ -1484,8 +1485,8 @@ GridLinesYVisibleMajor=False GridLinesYVisibleMinor=False AnnotationDensityAutoHideCaptions=True AnnotationDensityToleranceAutoAdjust=True -AnnotationDensityToleranceX=0.562291337199086 -AnnotationDensityToleranceY=0.5420054200542 +AnnotationDensityToleranceX=54.5888775162061 +AnnotationDensityToleranceY=6.54290633011599 AutoScaleVisibleY=False FixMinimumYAtZero=False AutoAdjustScalingToIncludeCaptions=True diff --git a/mwtwin.exe b/mwtwin.exe index 6ddd3f0c7b629041d90dabb633c5adbbb4c59399..974eb3b60de27a6d37d3ee963ce9c828631ca409 100644 GIT binary patch delta 328028 zcma&P34Be*`#(M*2!dQBf~ZhSEUh4R<;o(YdpYQ)SeZB8<-_N{fIp@qgGv}NeO)nal zo<1leujR0sTOx%@MWTjNRi}zVWYiJD%}ILQ-iC1lvKRi@uyU@aBvq$cYdSTnK5c3p z;X|ryPjTASIwj5DI?Kto&4zR;4!5j^@@>gmh@@AC4jwxgt{wm3BfE~ZMmbOGbEoQ+ 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