From 8aa91a43980df2a885a8cc0d387e9b08b9de60ee Mon Sep 17 00:00:00 2001 From: alchemistmatt Date: Thu, 14 Jan 2016 18:31:08 -0800 Subject: [PATCH] NumHalogens logic update in CorrectChargeEmpirical --- FINDER.FRM | 572 ++++++++++++++++++++++++++------------------------- MWT_VALU.bak | 46 ++--- Mwtwin.vbp | 2 +- Mwtwin.vbw | 6 +- mwt_valu.ini | 68 +++--- 5 files changed, 349 insertions(+), 345 deletions(-) diff --git a/FINDER.FRM b/FINDER.FRM index 18622a2..b63ab48 100644 --- a/FINDER.FRM +++ b/FINDER.FRM @@ -2,13 +2,13 @@ VERSION 5.00 Object = "{3B7C8863-D78F-101B-B9B5-04021C009402}#1.2#0"; "richtx32.ocx" Begin VB.Form frmFinder Caption = "Formula Finder" - ClientHeight = 6345 + ClientHeight = 6348 ClientLeft = 240 - ClientTop = 1575 - ClientWidth = 9825 + ClientTop = 1572 + ClientWidth = 9828 BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 700 Underline = 0 'False @@ -21,14 +21,14 @@ Begin VB.Form frmFinder KeyPreview = -1 'True LinkTopic = "Form1" PaletteMode = 1 'UseZOrder - ScaleHeight = 6345 - ScaleWidth = 9825 + ScaleHeight = 6348 + ScaleWidth = 9828 Tag = "10000" Begin VB.CheckBox chkShowDeltaMass Caption = "Show Delta Mass" BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -49,7 +49,7 @@ Begin VB.Form frmFinder Enabled = 0 'False BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -68,7 +68,7 @@ Begin VB.Form frmFinder Caption = "Abort" BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -86,7 +86,7 @@ Begin VB.Form frmFinder Caption = "&Display Iso Abundance" BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -103,7 +103,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtWeight BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -122,7 +122,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtWeight BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -142,7 +142,7 @@ Begin VB.Form frmFinder Caption = "Formul&a Finder Options" BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -161,7 +161,7 @@ Begin VB.Form frmFinder Caption = "Copy as RT&F" BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -182,8 +182,8 @@ Begin VB.Form frmFinder TabStop = 0 'False Top = 1560 Width = 3975 - _ExtentX = 7011 - _ExtentY = 4260 + _ExtentX = 7006 + _ExtentY = 4255 _Version = 393217 Enabled = -1 'True ReadOnly = -1 'True @@ -192,7 +192,7 @@ Begin VB.Form frmFinder TextRTF = $"FINDER.frx":08CA BeginProperty Font {0BE35203-8F91-11CE-9DE3-00AA004BB851} Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -203,7 +203,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtPercentMaxWeight BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -222,7 +222,7 @@ Begin VB.Form frmFinder Caption = "Ppm Mode" BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -240,7 +240,7 @@ Begin VB.Form frmFinder Caption = "Cop&y" BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -257,7 +257,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtHits BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -276,7 +276,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtWeightTolerance BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -295,7 +295,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtPercentTolerance BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -314,7 +314,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtMWT BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -332,7 +332,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtMin BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -350,7 +350,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtMin BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -368,7 +368,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtMin BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -386,7 +386,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtMin BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -404,7 +404,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtMin BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -422,7 +422,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtMin BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -440,7 +440,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtMin BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -458,7 +458,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtMin BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -476,7 +476,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtMin BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -494,7 +494,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtMin BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -512,7 +512,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtMax BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -530,7 +530,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtMax BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -548,7 +548,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtMax BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -566,7 +566,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtMax BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -584,7 +584,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtMax BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -602,7 +602,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtMax BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -620,7 +620,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtMax BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -638,7 +638,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtMax BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -656,7 +656,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtMax BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -674,7 +674,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtMax BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -693,7 +693,7 @@ Begin VB.Form frmFinder Caption = "Element 1" BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -711,7 +711,7 @@ Begin VB.Form frmFinder Caption = "Element 1" BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -729,7 +729,7 @@ Begin VB.Form frmFinder Caption = "Element 1" BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -747,7 +747,7 @@ Begin VB.Form frmFinder Caption = "Element 1" BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -765,7 +765,7 @@ Begin VB.Form frmFinder Caption = "Element 1" BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -783,7 +783,7 @@ Begin VB.Form frmFinder Caption = "Element 1" BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -801,7 +801,7 @@ Begin VB.Form frmFinder Caption = "Element 1" BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -819,7 +819,7 @@ Begin VB.Form frmFinder Caption = "Element 1" BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -837,7 +837,7 @@ Begin VB.Form frmFinder Caption = "Element 1" BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -855,7 +855,7 @@ Begin VB.Form frmFinder Caption = "Element 1" BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -872,7 +872,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtPercent BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -891,7 +891,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtPercent BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -910,7 +910,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtPercent BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -929,7 +929,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtPercent BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -948,7 +948,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtPercent BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -967,7 +967,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtPercent BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -986,7 +986,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtPercent BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -1005,7 +1005,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtPercent BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -1024,7 +1024,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtPercent BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -1043,7 +1043,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtPercent BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -1062,7 +1062,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtWeight BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -1081,7 +1081,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtWeight BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -1100,7 +1100,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtWeight BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -1119,7 +1119,7 @@ Begin VB.Form frmFinder Begin VB.TextBox txtWeight BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -1139,7 +1139,7 @@ Begin VB.Form frmFinder Caption = "Match &Molecular Weight" BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -1159,7 +1159,7 @@ Begin VB.Form frmFinder Caption = "Match &Percent Compositions" BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -1178,7 +1178,7 @@ Begin VB.Form frmFinder Caption = "Prin&t ..." BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -1196,7 +1196,7 @@ Begin VB.Form frmFinder Caption = "Cl&ose" BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -1213,14 +1213,14 @@ Begin VB.Form frmFinder Begin VB.ListBox lstResults BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False Italic = 0 'False Strikethrough = 0 'False EndProperty - Height = 2790 + Height = 2736 Left = 120 TabIndex = 62 Top = 1200 @@ -1230,7 +1230,7 @@ Begin VB.Form frmFinder Caption = "Min" BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -1248,7 +1248,7 @@ Begin VB.Form frmFinder Caption = "Atomic Wt." BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -1266,7 +1266,7 @@ Begin VB.Form frmFinder Caption = "Maximum Weight of Formula:" BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -1284,7 +1284,7 @@ Begin VB.Form frmFinder Caption = "(using average atomic weights)" BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -1302,7 +1302,7 @@ Begin VB.Form frmFinder Caption = "Percent Completed" BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -1321,7 +1321,7 @@ Begin VB.Form frmFinder Caption = "Max Hits" BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -1340,7 +1340,7 @@ Begin VB.Form frmFinder Caption = "Percent" BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -1358,7 +1358,7 @@ Begin VB.Form frmFinder Caption = "Element" BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -1376,7 +1376,7 @@ Begin VB.Form frmFinder Caption = "Weight Tolerance:" BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -1394,7 +1394,7 @@ Begin VB.Form frmFinder Caption = "Percent Tolerance:" BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -1412,7 +1412,7 @@ Begin VB.Form frmFinder Caption = $"FINDER.frx":094E BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -1430,7 +1430,7 @@ Begin VB.Form frmFinder Caption = "Molecular Weight of Target:" BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -1448,7 +1448,7 @@ Begin VB.Form frmFinder Caption = "Max" BeginProperty Font Name = "MS Sans Serif" - Size = 8.25 + Size = 7.8 Charset = 0 Weight = 400 Underline = 0 'False @@ -1707,7 +1707,7 @@ Private Function ConstructAndVerifyCompound(ByRef strConstruct As String, count1 ' ' strConstruct is passed by reference and is modified in this subroutine - Dim x As Integer, y As Integer + Dim X As Integer, Y As Integer Dim swapVal As Integer, blnHOK As Boolean, blnChargeOK As Boolean Dim strSwap As String Dim strFormulaElem(10) As String @@ -1743,10 +1743,10 @@ On Error GoTo ConstructAndVerifyCompoundErrorHandler If count10 <> 0 Then strConstruct = strConstruct & elem10$ If count10 > 1 Then strConstruct = strConstruct & LTrim(Str(count10)) Else - For x = 0 To 9 - EmpResultSymbols(x) = "" - EmpResultCount(x) = 0 - Next x + For X = 0 To 9 + EmpResultSymbols(X) = "" + EmpResultCount(X) = 0 + Next X ' Convert to empirical formula and sort If count1 <> 0 Then EmpResultSymbols(0) = elem1$ If count1 > 1 Then EmpResultCount(0) = count1 @@ -1769,51 +1769,51 @@ On Error GoTo ConstructAndVerifyCompoundErrorHandler If count10 <> 0 Then EmpResultSymbols(9) = elem10$ If count10 > 1 Then EmpResultCount(9) = count10 ' First find C - For x = 0 To 9 - If EmpResultSymbols(x) = "C" Then - strConstruct = strConstruct & EmpResultSymbols(x) ' i.e. C - If EmpResultCount(x) > 1 Then strConstruct = strConstruct & _ - LTrim(Str(EmpResultCount(x))) + For X = 0 To 9 + If EmpResultSymbols(X) = "C" Then + strConstruct = strConstruct & EmpResultSymbols(X) ' i.e. C + If EmpResultCount(X) > 1 Then strConstruct = strConstruct & _ + LTrim(Str(EmpResultCount(X))) ' blank this EmpResultSymbols so it doesn't get repeated - EmpResultSymbols(x) = "" + EmpResultSymbols(X) = "" Exit For End If - Next x - For x = 0 To 9 - If EmpResultSymbols(x) = "H" Then - strConstruct = strConstruct & EmpResultSymbols(x) ' i.e. H - If EmpResultCount(x) > 1 Then strConstruct = strConstruct & _ - LTrim(Str(EmpResultCount(x))) + Next X + For X = 0 To 9 + If EmpResultSymbols(X) = "H" Then + strConstruct = strConstruct & EmpResultSymbols(X) ' i.e. H + If EmpResultCount(X) > 1 Then strConstruct = strConstruct & _ + LTrim(Str(EmpResultCount(X))) ' blank this EmpResultSymbols so it doesn't get repeated - EmpResultSymbols(x) = "" + EmpResultSymbols(X) = "" Exit For End If - Next x + Next X ' Alphabatize the remaining elements/abbreviations via a simple bubble sort - For y = 9 To 1 Step -1 ' Sort from end to start - For x = 0 To y - 1 - If EmpResultSymbols(x) > EmpResultSymbols(x + 1) Then + For Y = 9 To 1 Step -1 ' Sort from end to start + For X = 0 To Y - 1 + If EmpResultSymbols(X) > EmpResultSymbols(X + 1) Then ' Swap the elements/abbreviations - strSwap = EmpResultSymbols(x) - EmpResultSymbols(x) = EmpResultSymbols(x + 1) - EmpResultSymbols(x + 1) = strSwap + strSwap = EmpResultSymbols(X) + EmpResultSymbols(X) = EmpResultSymbols(X + 1) + EmpResultSymbols(X + 1) = strSwap ' and their EmpResultCount values - swapVal = EmpResultCount(x) - EmpResultCount(x) = EmpResultCount(x + 1) - EmpResultCount(x + 1) = swapVal + swapVal = EmpResultCount(X) + EmpResultCount(X) = EmpResultCount(X + 1) + EmpResultCount(X + 1) = swapVal End If - Next x - Next y + Next X + Next Y ' Now insert the alphabatized elements into the string - For x = 0 To 9 - If EmpResultSymbols(x) <> "" Then - strConstruct = strConstruct & EmpResultSymbols(x) - If EmpResultCount(x) > 1 Then strConstruct = strConstruct & _ - LTrim(Str(EmpResultCount(x))) + For X = 0 To 9 + If EmpResultSymbols(X) <> "" Then + strConstruct = strConstruct & EmpResultSymbols(X) + If EmpResultCount(X) > 1 Then strConstruct = strConstruct & _ + LTrim(Str(EmpResultCount(X))) End If - Next x + Next X End If @@ -1842,22 +1842,22 @@ On Error GoTo ConstructAndVerifyCompoundErrorHandler strFormulaElem(10) = elem10$ ' Determine number of C, Si, N, P, O, S, Cl, I, F, Br and H atoms - For x = 1 To 10 - Select Case strFormulaElem(x) - Case "C": udtElementNum.C = udtElementNum.C + intFormulaCount(x) - Case "Si": udtElementNum.Si = udtElementNum.Si + intFormulaCount(x) - Case "N": udtElementNum.N = udtElementNum.N + intFormulaCount(x) - Case "P": udtElementNum.P = udtElementNum.P + intFormulaCount(x) - Case "O": udtElementNum.O = udtElementNum.O + intFormulaCount(x) - Case "S": udtElementNum.S = udtElementNum.S + intFormulaCount(x) - Case "Cl": udtElementNum.Cl = udtElementNum.Cl + intFormulaCount(x) - Case "I": udtElementNum.I = udtElementNum.I + intFormulaCount(x) - Case "F": udtElementNum.F = udtElementNum.F + intFormulaCount(x) - Case "Br": udtElementNum.Br = udtElementNum.Br + intFormulaCount(x) - Case "H": udtElementNum.H = udtElementNum.H + intFormulaCount(x) - Case Else: udtElementNum.Other = udtElementNum.Other + intFormulaCount(x) + For X = 1 To 10 + Select Case strFormulaElem(X) + Case "C": udtElementNum.C = udtElementNum.C + intFormulaCount(X) + Case "Si": udtElementNum.Si = udtElementNum.Si + intFormulaCount(X) + Case "N": udtElementNum.N = udtElementNum.N + intFormulaCount(X) + Case "P": udtElementNum.P = udtElementNum.P + intFormulaCount(X) + Case "O": udtElementNum.O = udtElementNum.O + intFormulaCount(X) + Case "S": udtElementNum.S = udtElementNum.S + intFormulaCount(X) + Case "Cl": udtElementNum.Cl = udtElementNum.Cl + intFormulaCount(X) + Case "I": udtElementNum.I = udtElementNum.I + intFormulaCount(X) + Case "F": udtElementNum.F = udtElementNum.F + intFormulaCount(X) + Case "Br": udtElementNum.Br = udtElementNum.Br + intFormulaCount(X) + Case "H": udtElementNum.H = udtElementNum.H + intFormulaCount(X) + Case Else: udtElementNum.Other = udtElementNum.Other + intFormulaCount(X) End Select - Next x + Next X ' Compute maximum number of hydrogens If udtElementNum.Si = 0 And udtElementNum.C = 0 And udtElementNum.N = 0 And _ @@ -1996,7 +1996,7 @@ ConstructResultsLineErrorHandler: End Sub Private Sub ConvertListToRTF() - Dim x As Integer, y As Integer, strWorkLine As String, strRTF As String, strRTFAdd As String + Dim X As Integer, Y As Integer, strWorkLine As String, strRTF As String, strRTFAdd As String On Error GoTo ConvertListToRTFErrorHandler @@ -2004,26 +2004,26 @@ On Error GoTo ConvertListToRTFErrorHandler strRTF = "{\rtf1\ansi\deff0\deftab720{\fonttbl{\f0\fswiss MS Sans Serif;}{\f1\froman\fcharset2 Symbol;}{\f2\froman " & objMwtWin.RtfFontName & ";}{\f3\froman Times New Roman;}{\f4\fswiss\fprq2 System;}}{\colortbl\red0\green0\blue0;\red255\green0\blue0;\red255\green255\blue255;}\deflang1033\pard\plain\f2\fs" & Trim(Str(CIntSafeDbl(objMwtWin.RtfFontSize * 2.25))) & " " - For x = 0 To lstResults.ListCount - 1 - strWorkLine = lstResults.List(x) + For X = 0 To lstResults.ListCount - 1 + strWorkLine = lstResults.List(X) If optType(1).value = True And InStr(strWorkLine, LookupLanguageCaption(10535, "has")) > 0 Then ' Matching percent compositions and on a has ... line, just add to strRTF strRTF = strRTF & strWorkLine & "\par " Else ' Search for a Tab - y = InStr(strWorkLine, vbTab) - If y > 0 Then + Y = InStr(strWorkLine, vbTab) + If Y > 0 Then ' Found a tab, convert part before tab to formatted RTF - strRTFAdd = ResultsToRtf(Left(strWorkLine, y - 1)) & Mid(strWorkLine, y) + strRTFAdd = ResultsToRtf(Left(strWorkLine, Y - 1)) & Mid(strWorkLine, Y) Else strRTFAdd = strWorkLine End If strRTF = strRTF & strRTFAdd & "\par " End If - If x Mod 50 = 0 Then + If X Mod 50 = 0 Then If lstResults.ListCount > 1 Then lblPercentCompleted.Caption = LookupLanguageCaption(10150, "Formatting") & " " & _ - Str(CIntSafeDbl(x / (lstResults.ListCount - 1) * 100)) & _ + Str(CIntSafeDbl(X / (lstResults.ListCount - 1) * 100)) & _ LookupLanguageCaption(10110, "% Completed") End If DoEvents @@ -2037,7 +2037,7 @@ On Error GoTo ConvertListToRTFErrorHandler Exit For End If End If - Next x + Next X rtfResults.TextRTF = strRTF & "}" @@ -2073,6 +2073,11 @@ Private Function CorrectChargeEmpirical(sngTotalCharge As Single, udtElementNum Dim intNumHalogens As Integer, intIndex As Integer + ' Uncomment to debug + 'If udtElementNum.C = 4 And udtElementNum.H = 4 And udtElementNum.N = 6 Then + ' Debug.Print ("Debug: Check this") + 'End If + ' Correct charge using rules for an empirical formula If udtElementNum.C + udtElementNum.Si >= 1 Then If udtElementNum.H > 0 And objMwtWin.GetElementStat(1, esCharge) = 1 Then @@ -2092,18 +2097,17 @@ Private Function CorrectChargeEmpirical(sngTotalCharge As Single, udtElementNum ' Determine # of H taken up by all the carbons in a compound without N or P, then add back 1 H for each N and P intNumHalogens = udtElementNum.H + udtElementNum.F + udtElementNum.Cl + udtElementNum.Br + udtElementNum.I intNumHalogens = intNumHalogens - (udtElementNum.C * 2 + 2) + udtElementNum.N + udtElementNum.P - If intNumHalogens < 0 Then - intNumHalogens = 0 - Else + + If intNumHalogens >= 0 Then For intIndex = 1 To udtElementNum.N + udtElementNum.P sngTotalCharge = sngTotalCharge + 2 intNumHalogens = intNumHalogens - 1 - If intNumHalogens = 0 Then + If intNumHalogens <= 0 Then Exit For Else sngTotalCharge = sngTotalCharge + 2 intNumHalogens = intNumHalogens - 1 - If intNumHalogens = 0 Then Exit For + If intNumHalogens <= 0 Then Exit For End If Next intIndex End If @@ -2331,7 +2335,7 @@ End Function Public Function FormulaFinderCalculate(Optional blnQuietMode As Boolean = False) As String Dim intNumPotentialElementCount As Integer, blnCalculationsAborted As Boolean - Dim x As Integer, y As Integer, intMaxHits As Integer, eResponse As VbMsgBoxResult + Dim X As Integer, Y As Integer, intMaxHits As Integer, eResponse As VbMsgBoxResult Dim blnBad As Boolean, lngCount As Long Dim intMultipleSearchMin As Integer, intMultipleSearchMax As Integer Dim tolerance As Double, dblTargetWeight As Double, percentcompsum As Double @@ -2362,11 +2366,11 @@ On Error GoTo FinderErrorHandler ' Check for Checked elements strMessage = "" - For x = 0 To MAX_MATCHINGELEMENTS - If cChkBox(chkElements(x)) Then Exit For - Next x + For X = 0 To MAX_MATCHINGELEMENTS + If cChkBox(chkElements(X)) Then Exit For + Next X - If x = MAX_MATCHINGELEMENTS + 1 Then + If X = MAX_MATCHINGELEMENTS + 1 Then strMessage = strMessage & LookupMessage(700) & vbCrLf Else ' Check for valid information in text boxes @@ -2379,26 +2383,26 @@ On Error GoTo FinderErrorHandler End If ' Check for reasonable numbers in Min/Max boxes - For x = 0 To 9 - If cChkBox(chkElements(x)) And Val(txtMin(x).Text) < 0 Then + For X = 0 To 9 + If cChkBox(chkElements(X)) And Val(txtMin(X).Text) < 0 Then strMessage = strMessage & LookupMessage(715) & vbCrLf - ElseIf cChkBox(chkElements(x)) And Val(txtMin(x).Text) > Val(txtMax(x).Text) Then + ElseIf cChkBox(chkElements(X)) And Val(txtMin(X).Text) > Val(txtMax(X).Text) Then strMessage = strMessage & LookupMessage(720) & vbCrLf - ElseIf cChkBox(chkElements(x)) And Val(txtMax(x).Text) > 65025 Then + ElseIf cChkBox(chkElements(X)) And Val(txtMax(X).Text) > 65025 Then strMessage = strMessage & LookupMessage(725) & vbCrLf End If - Next x + Next X ' Initialize custom elements - For x = 4 To MAX_MATCHINGELEMENTS - 1 - If cChkBox(chkElements(x)) Then - If Not IsNumeric(txtWeight(x).Text) Then - If txtWeight(x).Text = LookupLanguageCaption(10270, "# or Element or Abbrev.") Then strMessage = strMessage & LookupMessage(730) & vbCrLf + For X = 4 To MAX_MATCHINGELEMENTS - 1 + If cChkBox(chkElements(X)) Then + If Not IsNumeric(txtWeight(X).Text) Then + If txtWeight(X).Text = LookupLanguageCaption(10270, "# or Element or Abbrev.") Then strMessage = strMessage & LookupMessage(730) & vbCrLf Else - If Val(txtWeight(x).Text) <= 0 Then strMessage = strMessage & LookupMessage(735) & vbCrLf + If Val(txtWeight(X).Text) <= 0 Then strMessage = strMessage & LookupMessage(735) & vbCrLf End If End If - Next x + Next X If optType(0).value = True Then ' Matching Molecular Weights @@ -2419,17 +2423,17 @@ On Error GoTo FinderErrorHandler End If MaxFormulaWeight = CDblSafe(txtPercentMaxWeight.Text) - For x = 0 To 9 - If cChkBox(chkElements(x)) Then - If Not IsNumeric(txtPercent(x).Text) Then - FinderMatchStats x, strMatchSymbol + For X = 0 To 9 + If cChkBox(chkElements(X)) Then + If Not IsNumeric(txtPercent(X).Text) Then + FinderMatchStats X, strMatchSymbol strMessage = strMessage & LookupMessage(765, ": " & strMatchSymbol) & vbCrLf Else - If Val(txtPercent(x).Text) <= 0 Then strMessage = strMessage & LookupMessage(770) & vbCrLf - percentcompsum = percentcompsum + CDblSafe(txtPercent(x).Text) + If Val(txtPercent(X).Text) <= 0 Then strMessage = strMessage & LookupMessage(770) & vbCrLf + percentcompsum = percentcompsum + CDblSafe(txtPercent(X).Text) End If End If - Next x + Next X If strMessage = "" Then If percentcompsum > 100 + CDblSafe(txtPercentTolerance.Text) Or _ percentcompsum < 100 - CDblSafe(txtPercentTolerance.Text) Then @@ -2475,23 +2479,23 @@ On Error GoTo FinderErrorHandler ' Determine which elements are checked and add to potentialelement list intNumPotentialElementCount = 0 - For x = 0 To 9 - If cChkBox(chkElements(x)) Then - intRange(intNumPotentialElementCount, 0) = CIntSafe(txtMin(x).Text) - intRange(intNumPotentialElementCount, 1) = CIntSafe(txtMax(x).Text) - If x >= 4 Then + For X = 0 To 9 + If cChkBox(chkElements(X)) Then + intRange(intNumPotentialElementCount, 0) = CIntSafe(txtMin(X).Text) + intRange(intNumPotentialElementCount, 1) = CIntSafe(txtMax(X).Text) + If X >= 4 Then ' Working with custom elements - If Not IsNumeric(txtWeight(x).Text) Then + If Not IsNumeric(txtWeight(X).Text) Then ' A single element or abbreviation was entered blnBad = False ' Convert input to default format of first letter capitalized and rest lowercase - txtWeight(x).Text = UCase(Left(txtWeight(x).Text, 1)) + _ - Mid(txtWeight(x).Text, 2) - strWork = txtWeight(x).Text - For y = 1 To Len(strWork) - If (Asc(UCase(Mid(strWork, y, 1))) < 65 Or Asc(UCase(Mid(strWork, y, 1))) > 90) And _ - Asc(UCase(Mid(strWork, y, 1))) <> 43 And _ - Asc(UCase(Mid(strWork, y, 1))) <> 95 Then + txtWeight(X).Text = UCase(Left(txtWeight(X).Text, 1)) + _ + Mid(txtWeight(X).Text, 2) + strWork = txtWeight(X).Text + For Y = 1 To Len(strWork) + If (Asc(UCase(Mid(strWork, Y, 1))) < 65 Or Asc(UCase(Mid(strWork, Y, 1))) > 90) And _ + Asc(UCase(Mid(strWork, Y, 1))) <> 43 And _ + Asc(UCase(Mid(strWork, Y, 1))) <> 95 Then blnBad = True If Not blnQuietMode Then MsgBox LookupMessage(775), vbOKOnly + vbExclamation, LookupMessage(350) @@ -2501,9 +2505,9 @@ On Error GoTo FinderErrorHandler Exit Function End If - Next y + Next Y - If Len(txtWeight(x).Text) = 0 Then + If Len(txtWeight(X).Text) = 0 Then ' Too short blnBad = True If Not blnQuietMode Then @@ -2514,7 +2518,7 @@ On Error GoTo FinderErrorHandler Else Charge = 0 - dblPotentialElementStats(intNumPotentialElementCount, 0) = FinderMatchStats(x, strMatchSymbol, Charge) ' Returns weight of element/abbreviation, but also charge + dblPotentialElementStats(intNumPotentialElementCount, 0) = FinderMatchStats(X, strMatchSymbol, Charge) ' Returns weight of element/abbreviation, but also charge dblPotentialElementStats(intNumPotentialElementCount, 1) = Charge If dblPotentialElementStats(intNumPotentialElementCount, 0) = -1 Then @@ -2532,21 +2536,21 @@ On Error GoTo FinderErrorHandler End If Else ' Custom element, only weight given so charge is 0 - dblPotentialElementStats(intNumPotentialElementCount, 0) = CDblSafe(txtWeight(x)) + dblPotentialElementStats(intNumPotentialElementCount, 0) = CDblSafe(txtWeight(X)) dblPotentialElementStats(intNumPotentialElementCount, 1) = 0 - strPotentialElements(intNumPotentialElementCount) = Left(LookupLanguageCaption(10420, "Custom"), 1) & Trim(Str(x - 3)) & "_" + strPotentialElements(intNumPotentialElementCount) = Left(LookupLanguageCaption(10420, "Custom"), 1) & Trim(Str(X - 3)) & "_" End If Else - dblPotentialElementStats(intNumPotentialElementCount, 0) = FinderMatchStats(x, strMatchSymbol, Charge) + dblPotentialElementStats(intNumPotentialElementCount, 0) = FinderMatchStats(X, strMatchSymbol, Charge) dblPotentialElementStats(intNumPotentialElementCount, 1) = Charge strPotentialElements(intNumPotentialElementCount) = strMatchSymbol End If - dblTargetPercents(intNumPotentialElementCount, 0) = CDblSafe(txtPercent(x).Text) - tolerance ' Lower bound of target percentage - dblTargetPercents(intNumPotentialElementCount, 1) = CDblSafe(txtPercent(x).Text) + tolerance ' Upper bound of target percentage + dblTargetPercents(intNumPotentialElementCount, 0) = CDblSafe(txtPercent(X).Text) - tolerance ' Lower bound of target percentage + dblTargetPercents(intNumPotentialElementCount, 1) = CDblSafe(txtPercent(X).Text) + tolerance ' Upper bound of target percentage intNumPotentialElementCount = intNumPotentialElementCount + 1 End If If blnBad Then Exit Function - Next x + Next X ' Change mouse pointer to hourglass with arrow, so user can still multitask MousePointer = vbArrowHourglass @@ -2569,36 +2573,36 @@ On Error GoTo FinderErrorHandler ' Reorder dblPotentialElementStats pointer array in order from heaviest to lightest element ' Greatly speeds up the recursive routine ' Bubble sort - For y = intNumPotentialElementCount - 1 To 1 Step -1 ' Sort from end to start - For x = 0 To y - 1 - If dblPotentialElementStats(x, 0) < dblPotentialElementStats(x + 1, 0) Then + For Y = intNumPotentialElementCount - 1 To 1 Step -1 ' Sort from end to start + For X = 0 To Y - 1 + If dblPotentialElementStats(X, 0) < dblPotentialElementStats(X + 1, 0) Then ' Swap the element symbols - strSwap = strPotentialElements(x) - strPotentialElements(x) = strPotentialElements(x + 1) - strPotentialElements(x + 1) = strSwap + strSwap = strPotentialElements(X) + strPotentialElements(X) = strPotentialElements(X + 1) + strPotentialElements(X + 1) = strSwap ' and their weights - dblSwapVal = dblPotentialElementStats(x, 0) - dblPotentialElementStats(x, 0) = dblPotentialElementStats(x + 1, 0) - dblPotentialElementStats(x + 1, 0) = dblSwapVal + dblSwapVal = dblPotentialElementStats(X, 0) + dblPotentialElementStats(X, 0) = dblPotentialElementStats(X + 1, 0) + dblPotentialElementStats(X + 1, 0) = dblSwapVal ' and their charge - dblSwapVal = dblPotentialElementStats(x, 1) - dblPotentialElementStats(x, 1) = dblPotentialElementStats(x + 1, 1) - dblPotentialElementStats(x + 1, 1) = dblSwapVal + dblSwapVal = dblPotentialElementStats(X, 1) + dblPotentialElementStats(X, 1) = dblPotentialElementStats(X + 1, 1) + dblPotentialElementStats(X + 1, 1) = dblSwapVal If optType(1).value = True Then ' and the dblTargetPercents array - dblSwapVal = dblTargetPercents(x, 0) - dblTargetPercents(x, 0) = dblTargetPercents(x + 1, 0) - dblTargetPercents(x + 1, 0) = dblSwapVal + dblSwapVal = dblTargetPercents(X, 0) + dblTargetPercents(X, 0) = dblTargetPercents(X + 1, 0) + dblTargetPercents(X + 1, 0) = dblSwapVal - dblSwapVal = dblTargetPercents(x, 1) - dblTargetPercents(x, 1) = dblTargetPercents(x + 1, 1) - dblTargetPercents(x + 1, 1) = dblSwapVal + dblSwapVal = dblTargetPercents(X, 1) + dblTargetPercents(X, 1) = dblTargetPercents(X + 1, 1) + dblTargetPercents(X + 1, 1) = dblSwapVal End If End If - Next x - Next y + Next X + Next Y ' Initialize the status box UpdateStatus intNumPotentialElementCount, 3, True, 0 @@ -2608,10 +2612,10 @@ On Error GoTo FinderErrorHandler ' Searching for target m/z rather than target mass MultipleSearchMath intNumPotentialElementCount, intMultipleSearchMin, intMultipleSearchMax - For x = intMultipleSearchMin To intMultipleSearchMax + For X = intMultipleSearchMin To intMultipleSearchMax ' Call the RecursiveMWfinder repeatedly, sending dblTargetWeight * x each time to search for target, target*2, target*3, etc. - RecursiveMWFinder strPotentialElements(), dblPotentialElementStats(), 0, intNumPotentialElementCount, intPotentialElementPointers(), 0, 0, dblTargetWeight * x, tolerance, 0, x - Next x + RecursiveMWFinder strPotentialElements(), dblPotentialElementStats(), 0, intNumPotentialElementCount, intPotentialElementPointers(), 0, 0, dblTargetWeight * X, tolerance, 0, X + Next X Else RecursiveMWFinder strPotentialElements(), dblPotentialElementStats(), 0, intNumPotentialElementCount, intPotentialElementPointers(), 0, 0, dblTargetWeight, tolerance, 0, 0 End If @@ -2683,15 +2687,15 @@ On Error GoTo FinderErrorHandler ReDim strCompoundList(lstResults.ListCount) ' Temporary storage for the results box ' First, copy all of the results to a temporary array (I know it eats up memory, but I have no choice) - For x = 0 To lstResults.ListCount - 1 - strCompoundList(x) = lstResults.List(x) - Next x + For X = 0 To lstResults.ListCount - 1 + strCompoundList(X) = lstResults.List(X) + Next X ' Now, put them back into the lstResults.ListCount box in the correct order ' Use intPointerArray() for this - For x = 0 To lstResults.ListCount - 1 - lstResults.List(x) = strCompoundList(intPointerArray(x)) - Next x + For X = 0 To lstResults.ListCount - 1 + lstResults.List(X) = strCompoundList(intPointerArray(X)) + Next X If gKeyPressAbortFormulaFinder < 2 Then lblPercentCompleted.Caption = "100% " & LookupLanguageCaption(10130, "Completed") @@ -2716,15 +2720,15 @@ On Error GoTo FinderErrorHandler lstResults.ListIndex = 0 lstResults.ListIndex = -1 End If - x = 0 - Do While x <= lstResults.ListCount - 1 - y = InStr(lstResults.List(x), " " & LookupLanguageCaption(10535, "has")) - If y > 0 Then - lstResults.AddItem Mid(lstResults.List(x), y), x + 1 - lstResults.List(x) = Left(lstResults.List(x), y - 1) - x = x + 1 + X = 0 + Do While X <= lstResults.ListCount - 1 + Y = InStr(lstResults.List(X), " " & LookupLanguageCaption(10535, "has")) + If Y > 0 Then + lstResults.AddItem Mid(lstResults.List(X), Y), X + 1 + lstResults.List(X) = Left(lstResults.List(X), Y - 1) + X = X + 1 End If - x = x + 1 + X = X + 1 Loop End If @@ -3294,7 +3298,7 @@ Private Sub RecursiveConstructAndVerifyCompound(strResults As String, strPotenti ' strResults is blank for molecular weight matching, but has the % compositions for %comp matching ' if intMultipleMtoZCharge is 0 then searching for target weights, otherwise searching for target m/z's - Dim intIndex As Integer, maxH%, y%, swapVal% + Dim intIndex As Integer, maxH%, Y%, swapVal% Dim blnHyrdrogenOK As Boolean, blnChargeOK As Boolean Dim intElementCount() As Integer @@ -3354,8 +3358,8 @@ On Error GoTo RecursiveConstructAndVerifyCompoundErrorHandler Next intIndex ' Alphabatize the remaining elements/abbreviations via a simple bubble sort - For y = intNumPotentialElementCount - 1 To 1 Step -1 ' Sort from end to start - For intIndex = 0 To y - 1 + For Y = intNumPotentialElementCount - 1 To 1 Step -1 ' Sort from end to start + For intIndex = 0 To Y - 1 If strEmpiricalResult(intIndex) > strEmpiricalResult(intIndex + 1) Then ' strSwap the elements/abbreviations strSwap = strEmpiricalResult(intIndex) @@ -3367,7 +3371,7 @@ On Error GoTo RecursiveConstructAndVerifyCompoundErrorHandler intEmpiricalResultElementCount(intIndex + 1) = swapVal End If Next intIndex - Next y + Next Y ' Now insert the alphabatized elements into the string For intIndex = 0 To intNumPotentialElementCount - 1 @@ -3486,7 +3490,7 @@ RecursiveConstructAndVerifyCompoundErrorHandler: End Sub Public Sub ResizeForm(Optional blnEnlargeToMinimums As Boolean = False) - Dim x%, lngPreferredWidth% + Dim X%, lngPreferredWidth% Dim lngMinHeight As Long Dim lngTopPosAdjust As Long @@ -3615,26 +3619,26 @@ On Error GoTo ResizeFormErrorHandler lblWeight.Left = lblPercentCompleted.Left + 120 lblWeight.Width = 855 - For x = 0 To 9 - txtMin(x).Top = x * 360 + lstResults.Top - txtMin(x).Left = lblMin.Left - txtMax(x).Top = x * 360 + lstResults.Top - txtMax(x).Left = lblMax.Left - chkElements(x).Top = x * 360 + lstResults.Top - chkElements(x).Left = lngEffectiveFormWidth - 3800 - chkElements(x).Width = 1700 - txtPercent(x).Top = x * 360 + lstResults.Top - txtPercent(x).Left = lblPercent.Left - txtPercent(x).Width = 735 - Next x + For X = 0 To 9 + txtMin(X).Top = X * 360 + lstResults.Top + txtMin(X).Left = lblMin.Left + txtMax(X).Top = X * 360 + lstResults.Top + txtMax(X).Left = lblMax.Left + chkElements(X).Top = X * 360 + lstResults.Top + chkElements(X).Left = lngEffectiveFormWidth - 3800 + chkElements(X).Width = 1700 + txtPercent(X).Top = X * 360 + lstResults.Top + txtPercent(X).Left = lblPercent.Left + txtPercent(X).Width = 735 + Next X chkElements(0).Caption = LookupLanguageCaption(10400, "Carbon") chkElements(1).Caption = LookupLanguageCaption(10405, "Hydrogen") chkElements(2).Caption = LookupLanguageCaption(10410, "Nitrogen") chkElements(3).Caption = LookupLanguageCaption(10415, "Oxygen") - For x = 4 To 9 - chkElements(x).Caption = LookupLanguageCaption(10420, "Custom") & Trim(Str(x - 3)) & "_" - Next x + For X = 4 To 9 + chkElements(X).Caption = LookupLanguageCaption(10420, "Custom") & Trim(Str(X - 3)) & "_" + Next X txtHits.Top = txtPercent(0).Top txtHits.Left = lblPercentCompleted.Left @@ -3644,10 +3648,10 @@ On Error GoTo ResizeFormErrorHandler cmdFinderOptions.Top = 50 cmdFinderOptions.Left = lngEffectiveFormWidth - 1600 - For x = 4 To 9 - txtWeight(x).Top = x * 360 + lstResults.Top - txtWeight(x).Left = lblPercentCompleted.Left - Next x + For X = 4 To 9 + txtWeight(X).Top = X * 360 + lstResults.Top + txtWeight(X).Left = lblPercentCompleted.Left + Next X End If @@ -3661,7 +3665,7 @@ End Sub Private Function ResultsToRtf(strWorkText As String) As String Dim strWorkChar As String, strRTF As String - Dim x As Integer, y As Integer + Dim X As Integer, Y As Integer Dim strChargeString As String ' Converts plain text to formatted rtf text. @@ -3670,38 +3674,38 @@ Private Function ResultsToRtf(strWorkText As String) As String strRTF = "" - For x = 1 To Len(strWorkText) - strWorkChar = Mid(strWorkText, x, 1) + For X = 1 To Len(strWorkText) + strWorkChar = Mid(strWorkText, X, 1) If IsNumeric(strWorkChar) Or strWorkChar = glbDecimalSeparator Then ' Number or period, so subscript it if it's not followed by an underscore (underscore is used for custom elements: C1_, C2_, etc.) - If Mid(strWorkText, x + 1, 1) = "_" Then + If Mid(strWorkText, X + 1, 1) = "_" Then strRTF = strRTF & strWorkChar & "_" - x = x + 1 + X = X + 1 Else - If x = 1 Then + If X = 1 Then ' at beginning of line, so leave it alone. Probably out of place strRTF = strRTF & strWorkChar Else ' find entire number - y = 1 - Do While IsNumeric(Mid(strWorkText, x + y, 1)) - y = y + 1 + Y = 1 + Do While IsNumeric(Mid(strWorkText, X + Y, 1)) + Y = Y + 1 Loop - strRTF = strRTF & "{\sub " & Mid(strWorkText, x, y) & "}" - x = x + y - 1 + strRTF = strRTF & "{\sub " & Mid(strWorkText, X, Y) & "}" + X = X + Y - 1 End If End If ElseIf strWorkChar = "^" Then ' Found a caret, ignore it and superscript the number after it ' Find entire number - y = 1 - Do While IsNumeric(Mid(strWorkText, x + y, 1)) Or Mid(strWorkText, x + y, 1) = "-" - y = y + 1 + Y = 1 + Do While IsNumeric(Mid(strWorkText, X + Y, 1)) Or Mid(strWorkText, X + Y, 1) = "-" + Y = Y + 1 Loop - strChargeString = ChargeValueToString(CDblSafe(Mid(strWorkText, x + 1, y - 1))) + strChargeString = ChargeValueToString(CDblSafe(Mid(strWorkText, X + 1, Y - 1))) strRTF = strRTF & "{\super " & strChargeString & "}" - x = x + y + X = X + Y ElseIf strWorkChar = "+" Then ' Found a plus sign, superscript it strRTF = strRTF & "{\super +}" @@ -3711,7 +3715,7 @@ Private Function ResultsToRtf(strWorkText As String) As String Else strRTF = strRTF & strWorkChar End If - Next x + Next X ResultsToRtf = strRTF @@ -4077,7 +4081,7 @@ Private Sub cmdCalculate_KeyDown(KeyCode As Integer, Shift As Integer) End Sub Private Sub cmdCopy_Click() - Dim x%, copytext$ + Dim X%, copytext$ If lstResults.ListCount = 0 Then MsgBox LookupLanguageCaption(10550, "The results box is empty."), vbOKOnly, _ @@ -4085,10 +4089,10 @@ Private Sub cmdCopy_Click() Else Clipboard.Clear copytext$ = "" - For x = 0 To lstResults.ListCount - 1 + For X = 0 To lstResults.ListCount - 1 ' MW not found, copy line to clipboard without any tabs - copytext$ = copytext$ & vbCrLf & lstResults.List(x) - Next x + copytext$ = copytext$ & vbCrLf & lstResults.List(X) + Next X Clipboard.SetText copytext$, vbCFText End If @@ -4121,7 +4125,7 @@ Private Sub cmdOK_Click() End Sub Private Sub cmdPrint_Click() - Dim x%, eResponse As VbMsgBoxResult + Dim X%, eResponse As VbMsgBoxResult If gKeyPressAbortFormulaFinder = 1 Then gKeyPressAbortFormulaFinder = 3 @@ -4135,9 +4139,9 @@ Private Sub cmdPrint_Click() ' Print the results eResponse = YesNoBox(LookupLanguageCaption(10565, "Are you sure you want to print the current result(s)?"), LookupLanguageCaption(10570, "Printing")) If eResponse = vbYes Then - For x = 0 To lstResults.ListCount - 1 - Printer.Print lstResults.List(x) - Next x + For X = 0 To lstResults.ListCount - 1 + Printer.Print lstResults.List(X) + Next X Printer.EndDoc End If End If @@ -4304,7 +4308,7 @@ Private Sub rtfResults_KeyDown(KeyCode As Integer, Shift As Integer) End Sub -Private Sub rtfResults_MouseUp(Button As Integer, Shift As Integer, x As Single, y As Single) +Private Sub rtfResults_MouseUp(Button As Integer, Shift As Integer, X As Single, Y As Single) If Button = vbRightButton Then ShowPopupRightClickMenu Me, rtfResults, False, False End If diff --git a/MWT_VALU.bak b/MWT_VALU.bak index 7551e85..36a185b 100644 --- a/MWT_VALU.bak +++ b/MWT_VALU.bak @@ -3,13 +3,13 @@ ; File Automatically Created -- Select Save Values and Formulas under the Options Menu ; Formula0=BrCH2(CH2)7CH2Br -Formula1=H -Formula2=Na +Formula1=FeCl3-6H2O +Formula2=Co(Bpy)(CO)4 Formula3=^13C6H6-.1H2O Formula4=HGlyLeuTyrOH -Formula5=Ala-Cys-Asp-Glu-Phe-Gly-His-Ile-Lys-Leu-Met-Asn-Pro-Gln-Arg-Ser-Thr-Val-Trp-Tyr -AminoAcidConvertOneLetter=ACDEFGHIKLMNPQRSTVWY -AminoAcidConvertThreeLetter=Ala-Cys-Asp-Glu-Phe-Gly-His-Ile-Lys-Leu-Met-Asn-Pro-Gln-Arg-Ser-Thr-Val-Trp-Tyr +Formula5=BrCH2(CH2)7CH2Br>CH8 +AminoAcidConvertOneLetter=GLY +AminoAcidConvertThreeLetter=Gly-Leu-Tyr AminoAcidConvertSpaceOneLetter=1 AminoAcidConvertDashThreeLetter=1 Mole/MassWeightSource=0 @@ -37,7 +37,7 @@ Mole/MassVolumeTotalUnits=2 Mole/MassLinkConcentrations=0 Mole/MassLinkDilutionVolumeUnits=1 CapillaryFlowFileFormatVersion=2 -CapillaryFlowMode=1 +CapillaryFlowMode=0 CapillaryFlowComputationType=3 CapillaryFlowLinkFlowRate=1 CapillaryFlowLinkLinearVelocity=1 @@ -133,18 +133,18 @@ IonComparisonPlotNormalize=1 FinderAction=0 FinderMWT=200 FinderPercentMaxWeight=400 -FinderPPM=0 +FinderPPM=1 FinderShowDeltaMass=1 -FinderWtTolerance=0.05 +FinderWtTolerance=250 FinderPercentTolerance=1 FinderMaxHits=100 FinderSortResults=1 FinderSmartH=1 -FinderFindCharge=0 +FinderFindCharge=1 FinderFindMtoZ=0 -FinderLimitChargeRange=0 +FinderLimitChargeRange=1 FinderChargeRangeMin=-4 -FinderChargeRangeMax=4 +FinderChargeRangeMax=6 FinderFindTargetMtoZ=0 FinderHighlightText=0 FinderAutoBoundsSet=1 @@ -162,14 +162,14 @@ FinderMax2=10 FinderCheckElements2=1 FinderPercentValue2=Percent FinderMin3=0 -FinderMax3=10 +FinderMax3=14 FinderCheckElements3=1 FinderPercentValue3=Percent FinderMin4=0 -FinderMax4=10 -FinderCheckElements4=0 +FinderMax4=20 +FinderCheckElements4=1 FinderPercentValue4=Percent -FinderCustomWeight1=# or Element or Abbrev. +FinderCustomWeight1=Ser FinderMin5=0 FinderMax5=10 FinderCheckElements5=0 @@ -201,13 +201,13 @@ FragModelModificationSymbol2=+,14.01565,False,Methylation [CH2] FragModelModificationSymbol3=@,15.99492,False,Oxidation [O] FragModelModificationSymbol4=!,57.02146,False,Carbamidomethylation [C2H3NO] FragModelModificationSymbol5=&,58.00548,False,Carboxymethylation [CH2CO2] -FragModelModificationSymbol6=#,10,False,Heavy R +FragModelModificationSymbol6=#,71.03711,False,Acrylamide [CHCH2CONH2] 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=SLDLFNC!EVTNLNAYR# +FragModelNotationMode=1 +FragModelSequence=Arg-His-Pro-Glu-Tyr-Ala-Val FragModelNTerminus=0 FragModelCTerminus=0 FragModelIonType0=0 @@ -251,11 +251,11 @@ 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 @@ -302,7 +302,7 @@ PrecisionY=1 CursorVisible=True CursorSnapToData=False CursorColor=0 -CursorPositionX=100 +CursorPositionX=0 CursorPositionY=0 AutoLabelPeaksDisplayXPosition=False AutoLabelPeaksDisplayYPosition=False diff --git a/Mwtwin.vbp b/Mwtwin.vbp index aa6b1b0..bfb3ff9 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{F24F2496-4073-4F8A-B4F8-2C871697E6EF}#1.0#0#C:\Windows\SysWOW64\MwtWindll.dll#Molecular Weight Calculator - Dll Version -Reference=*\G{C4BE505F-B909-4F29-9F14-365325BDB989}#35.0#0#..\CWSpectrumDLL\CWSpectrumDll.dll#CWSpectrumDLL +Reference=*\G{C4BE505F-B909-4F29-9F14-365325BDB989}#35.0#0#C:\Windows\SysWOW64\CWSpectrumDll.dll#CWSpectrumDLL 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 diff --git a/Mwtwin.vbw b/Mwtwin.vbw index 5b13b02..51a128d 100644 --- a/Mwtwin.vbw +++ b/Mwtwin.vbw @@ -5,7 +5,7 @@ frmChangeFont = 0, 0, 0, 0, C, 150, 150, 1508, 653, C frmChangeValue = 0, 0, 0, 0, C, 180, 180, 1538, 683, C frmCalculator = 0, 0, 0, 0, C, 210, 210, 1568, 713, C frmFinderModeWarn = 0, 0, 0, 0, C, 0, 0, 1358, 503, C -frmFinderOptions = 0, 0, 0, 0, C, 30, 30, 1388, 533, C +frmFinderOptions = 150, 150, 1597, 557, C, 30, 30, 1388, 533, C frmProgramPreferences = 0, 0, 0, 0, C, 60, 60, 1418, 563, C frmEquationsPackedCapillary = 0, 0, 0, 0, C, 90, 90, 1448, 593, C frmEquationsOpenTube = 0, 0, 0, 0, C, 120, 120, 1478, 623, C @@ -18,11 +18,11 @@ frmEditAbbrev = 0, 0, 0, 0, C, 30, 30, 1388, 533, C frmCapillaryCalcs = 0, 0, 0, 0, C, 60, 60, 1418, 563, C frmIntro = 0, 0, 0, 0, C, 90, 90, 1448, 593, C frmMMConvert = 0, 0, 0, 0, C, 120, 120, 1478, 623, C -modSharedVBRoutines = 0, 0, 0, 0, C +modSharedVBRoutines = 150, 150, 1555, 673, frmSetValue = 0, 0, 0, 0, C, 150, 150, 1508, 653, C frmFragmentationModelling = 0, 0, 0, 0, C, 180, 180, 1538, 683, C frmIonMatchOptions = 0, 0, 0, 0, C, 210, 210, 1568, 713, C -frmFinder = 0, 0, 0, 0, C, 0, 0, 1358, 503, C +frmFinder = 90, 90, 1495, 613, Z, 0, 0, 1358, 503, C frmIsotopicDistribution = 0, 0, 0, 0, C, 30, 30, 1388, 533, C frmProgress = 0, 0, 0, 0, C, 60, 60, 1418, 563, C frmEditAbbrevDetails = 0, 0, 0, 0, C, 90, 90, 1448, 593, C diff --git a/mwt_valu.ini b/mwt_valu.ini index a247591..13fcbf5 100644 --- a/mwt_valu.ini +++ b/mwt_valu.ini @@ -3,13 +3,13 @@ ; File Automatically Created -- Select Save Values and Formulas under the Options Menu ; Formula0=BrCH2(CH2)7CH2Br -Formula1=H -Formula2=Na +Formula1=FeCl3-6H2O +Formula2=Co(Bpy)(CO)4 Formula3=^13C6H6-.1H2O -Formula4=HGlyLeuTyrOH -Formula5=Ala-Cys-Asp-Glu-Phe-Gly-His-Ile-Lys-Leu-Met-Asn-Pro-Gln-Arg-Ser-Thr-Val-Trp-Tyr -AminoAcidConvertOneLetter=ACDEFGHIKLMNPQRSTVWY -AminoAcidConvertThreeLetter=Ala-Cys-Asp-Glu-Phe-Gly-His-Ile-Lys-Leu-Met-Asn-Pro-Gln-Arg-Ser-Thr-Val-Trp-Tyr +Formula4=C6H4N2O6 +Formula5=BrCH2(CH2)7CH2Br>CH8 +AminoAcidConvertOneLetter=GLY +AminoAcidConvertThreeLetter=Gly-Leu-Tyr AminoAcidConvertSpaceOneLetter=1 AminoAcidConvertDashThreeLetter=1 Mole/MassWeightSource=0 @@ -37,7 +37,7 @@ Mole/MassVolumeTotalUnits=2 Mole/MassLinkConcentrations=0 Mole/MassLinkDilutionVolumeUnits=1 CapillaryFlowFileFormatVersion=2 -CapillaryFlowMode=1 +CapillaryFlowMode=0 CapillaryFlowComputationType=3 CapillaryFlowLinkFlowRate=1 CapillaryFlowLinkLinearVelocity=1 @@ -130,68 +130,68 @@ IonPlotAddProton=1 IonComparisonPlotColor=255 IonComparisonPlotType=0 IonComparisonPlotNormalize=1 -FinderAction=0 +FinderAction=1 FinderMWT=200 FinderPercentMaxWeight=400 -FinderPPM=0 +FinderPPM=1 FinderShowDeltaMass=1 -FinderWtTolerance=0.05 +FinderWtTolerance=250 FinderPercentTolerance=1 FinderMaxHits=100 FinderSortResults=1 FinderSmartH=1 -FinderFindCharge=0 +FinderFindCharge=1 FinderFindMtoZ=0 FinderLimitChargeRange=0 FinderChargeRangeMin=-4 -FinderChargeRangeMax=4 +FinderChargeRangeMax=6 FinderFindTargetMtoZ=0 FinderHighlightText=0 FinderAutoBoundsSet=1 FinderSortMode=0 FinderMin0=0 -FinderMax0=10 +FinderMax0=39 FinderCheckElements0=1 -FinderPercentValue0=Percent +FinderPercentValue0=70 FinderMin1=0 -FinderMax1=10 +FinderMax1=224 FinderCheckElements1=1 -FinderPercentValue1=Percent +FinderPercentValue1=10 FinderMin2=0 -FinderMax2=10 +FinderMax2=33 FinderCheckElements2=1 -FinderPercentValue2=Percent +FinderPercentValue2=10 FinderMin3=0 -FinderMax3=10 +FinderMax3=29 FinderCheckElements3=1 -FinderPercentValue3=Percent +FinderPercentValue3=10 FinderMin4=0 -FinderMax4=10 +FinderMax4=8 FinderCheckElements4=0 FinderPercentValue4=Percent -FinderCustomWeight1=# or Element or Abbrev. +FinderCustomWeight1=Ser FinderMin5=0 -FinderMax5=10 +FinderMax5=20 FinderCheckElements5=0 FinderPercentValue5=Percent FinderCustomWeight2=# or Element or Abbrev. FinderMin6=0 -FinderMax6=10 +FinderMax6=20 FinderCheckElements6=0 FinderPercentValue6=Percent FinderCustomWeight3=# or Element or Abbrev. FinderMin7=0 -FinderMax7=10 +FinderMax7=20 FinderCheckElements7=0 FinderPercentValue7=Percent FinderCustomWeight4=# or Element or Abbrev. FinderMin8=0 -FinderMax8=10 +FinderMax8=20 FinderCheckElements8=0 FinderPercentValue8=Percent FinderCustomWeight5=# or Element or Abbrev. FinderMin9=0 -FinderMax9=10 +FinderMax9=20 FinderCheckElements9=0 FinderPercentValue9=Percent FinderCustomWeight6=# or Element or Abbrev. @@ -206,8 +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=MATT* +FragModelNotationMode=1 +FragModelSequence=Arg-His-Pro-Glu-Tyr-Ala-Val FragModelNTerminus=0 FragModelCTerminus=0 FragModelIonType0=0 @@ -251,11 +251,11 @@ 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 @@ -302,7 +302,7 @@ PrecisionY=1 CursorVisible=True CursorSnapToData=False CursorColor=0 -CursorPositionX=100 +CursorPositionX=0 CursorPositionY=0 AutoLabelPeaksDisplayXPosition=False AutoLabelPeaksDisplayYPosition=False