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Fixes to get the code running on my system #83

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8 changes: 4 additions & 4 deletions RawTools.sln
Original file line number Diff line number Diff line change
@@ -1,7 +1,7 @@

Microsoft Visual Studio Solution File, Format Version 12.00
# Visual Studio Version 16
VisualStudioVersion = 16.0.30621.155
# Visual Studio Version 17
VisualStudioVersion = 17.5.33424.131
MinimumVisualStudioVersion = 10.0.40219.1
Project("{FAE04EC0-301F-11D3-BF4B-00C04F79EFBC}") = "RawTools", "RawTools\RawTools.csproj", "{A9BF3DB6-A6E6-4324-AA7A-625639C17E64}"
EndProject
Expand Down Expand Up @@ -31,8 +31,8 @@ Global
{A9BF3DB6-A6E6-4324-AA7A-625639C17E64}.Debug|Any CPU.Build.0 = Debug|x64
{A9BF3DB6-A6E6-4324-AA7A-625639C17E64}.Debug|x64.ActiveCfg = Debug|x64
{A9BF3DB6-A6E6-4324-AA7A-625639C17E64}.Debug|x64.Build.0 = Debug|x64
{A9BF3DB6-A6E6-4324-AA7A-625639C17E64}.Release|Any CPU.ActiveCfg = Release|Any CPU
{A9BF3DB6-A6E6-4324-AA7A-625639C17E64}.Release|Any CPU.Build.0 = Release|Any CPU
{A9BF3DB6-A6E6-4324-AA7A-625639C17E64}.Release|Any CPU.ActiveCfg = Release|x64
{A9BF3DB6-A6E6-4324-AA7A-625639C17E64}.Release|Any CPU.Build.0 = Release|x64
{A9BF3DB6-A6E6-4324-AA7A-625639C17E64}.Release|x64.ActiveCfg = Release|x64
{A9BF3DB6-A6E6-4324-AA7A-625639C17E64}.Release|x64.Build.0 = Release|x64
{BFF243DD-CEB4-489C-9726-9E5A6E9EB9AC}.Debug|Any CPU.ActiveCfg = Debug|Any CPU
Expand Down
40 changes: 25 additions & 15 deletions RawTools/Algorithms/PrecursorPeaks.cs
Original file line number Diff line number Diff line change
Expand Up @@ -60,7 +60,7 @@ private static PrecursorPeakData OnePeak(CentroidStreamCollection centroids, Ret
List<double> profileTimes = new List<double>();
List<double> profileIntensities = new List<double>();

double[] masses, intensities, massDiff;
double[] masses, intensities;

Dictionary<int, double> indexedIntensities = new Dictionary<int, double>();

Expand All @@ -78,15 +78,17 @@ private static PrecursorPeakData OnePeak(CentroidStreamCollection centroids, Ret
return peak;
}

massDiff = new double[masses.Length];
minMassDiff = Double.PositiveInfinity;

for (int i = 0; i < masses.Length; i++)
{
massDiff[i] = Math.Abs(masses[i] - targetMass);
var massDiff = Math.Min(minMassDiff, Math.Abs(masses[i] - targetMass));
if(massDiff < minMassDiff)
{
minMassDiff = massDiff;
}
}

minMassDiff = massDiff.Min();

if (minMassDiff / targetMass * 1e6 < 10)
{
peak.PeakFound = true;
Expand All @@ -106,20 +108,24 @@ private static PrecursorPeakData OnePeak(CentroidStreamCollection centroids, Ret
masses = centroids[currentScan].Masses;
intensities = centroids[currentScan].Intensities;

massDiff = new double[masses.Length];
minMassDiff = Double.PositiveInfinity;
int minMassDiffIndex = -1;

for (int i = 0; i < masses.Length; i++)
{
massDiff[i] = Math.Abs(masses[i] - targetMass);
var massDiff = Math.Abs(masses[i] - targetMass);
if(massDiff < minMassDiff)
{
minMassDiff = massDiff;
minMassDiffIndex = i;
}
}

minMassDiff = massDiff.Min();

if (minMassDiff / targetMass * 1e6 < 10)
{
scans.Add(currentScan);
scanIndex -= 1;
indexedIntensities.Add(currentScan, intensities[Array.IndexOf(massDiff, minMassDiff)]);
indexedIntensities.Add(currentScan, intensities[minMassDiffIndex]);
if (scanIndex < 0)
{
previousMS1scan = currentScan;
Expand Down Expand Up @@ -157,20 +163,24 @@ private static PrecursorPeakData OnePeak(CentroidStreamCollection centroids, Ret
masses = centroids[currentScan].Masses;
intensities = centroids[currentScan].Intensities;

massDiff = new double[masses.Length];
minMassDiff = Double.PositiveInfinity;
int minMassDiffIndex = -1;

for (int i = 0; i < masses.Length; i++)
{
massDiff[i] = Math.Abs(masses[i] - targetMass);
double massDiff = Math.Abs(masses[i] - targetMass);
if (massDiff < minMassDiff)
{
minMassDiff = massDiff;
minMassDiffIndex = i;
}
}

minMassDiff = massDiff.Min();

if (minMassDiff / targetMass * 1e6 < 10)
{
scans.Add(currentScan);
scanIndex += 1;
indexedIntensities.Add(currentScan, intensities[Array.IndexOf(massDiff, minMassDiff)]);
indexedIntensities.Add(currentScan, intensities[minMassDiffIndex]);
if (scanIndex >= MS1Scans.Length)
{
nextMS1scan = currentScan;
Expand Down
2 changes: 1 addition & 1 deletion RawTools/App.config
Original file line number Diff line number Diff line change
@@ -1,7 +1,7 @@
<?xml version="1.0" encoding="utf-8"?>
<configuration>
<startup>
<supportedRuntime version="v4.0" sku=".NETFramework,Version=v4.6.2" />
<supportedRuntime version="v4.0" sku=".NETFramework,Version=v4.8" />
</startup>
<runtime>
<assemblyBinding xmlns="urn:schemas-microsoft-com:asm.v1">
Expand Down
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