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caroott committed Aug 7, 2023
1 parent 37a03a8 commit 29ee0a0
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Showing 2 changed files with 18 additions and 18 deletions.
26 changes: 13 additions & 13 deletions src/LabelEfficiencyCalculator/LabelEfficiencyCalculator.fs
Original file line number Diff line number Diff line change
Expand Up @@ -114,13 +114,13 @@ module LabelEfficiencyCalculator =
mzsAndintensities |> Seq.minBy fst |> fst,
mzsAndintensities |> Seq.maxBy fst |> fst
Seq.map (fun (x,y) ->
Chart.Line([x;x],[0.;y], ShowLegend = false, Opacity = 0.5)
Chart.Line([x;x],[0.;y], Showlegend = false, Opacity = 0.5)
|> Chart.withLineStyle (Width = 7.)
) mzsAndintensities
|> Chart.combine
|> Chart.withMarkerStyle(Size=0,Color = Color.fromHex (FSharpAux.Colors.toWebColor color))
|> Chart.withXAxisStyle ("m/z", MinMax = (min - 1., max + 1.))
|> Chart.withYAxisStyle "relative Intensity"
|> Chart.Combine
|> Chart.withMarkerStyle(Size=0,Color = Colors.fromHex (FSharpAux.Colors.toWebColor color))
|> Chart.withX_AxisStyle ("m/z", MinMax = (min - 1., max + 1.))
|> Chart.withY_AxisStyle "relative Intensity"

let normBySum (a:seq<float*float>) =
let s = Seq.sumBy snd a
Expand Down Expand Up @@ -156,11 +156,11 @@ module LabelEfficiencyCalculator =
|> normBySum
[
plotIsotopicPattern FSharpAux.Colors.Table.Office.blue measured.Pattern
|> Chart.withTraceInfo "Measured"
|> Chart.withTraceName "Measured"
plotIsotopicPattern FSharpAux.Colors.Table.Office.orange patternSim
|> Chart.withTraceInfo "Simulated"
|> Chart.withTraceName "Simulated"
]
|> Chart.combine
|> Chart.Combine

let calcKL extractedIsoPattern peptideSequence charge lableEfficiency =
let sim = simulateFrom peptideSequence charge lableEfficiency
Expand Down Expand Up @@ -211,7 +211,7 @@ module LabelEfficiencyCalculator =
extractedPattern
(simulateFrom k.StringSequence k.Charge labelEfficiency.Value)
|> Chart.withTitle $"{k.StringSequence}; Charge: {k.Charge}; LabelEfficiency: {labelEfficiency.Value}"
|> Chart.saveHtml (Path.Combine [|plotDir; $"{replaceAsterisk}_{k.Charge}.html"|])
|> Chart.SaveHtmlAs (Path.Combine [|plotDir; $"{replaceAsterisk}_{k.Charge}.html"|])
match labelEfficiency with
| Some le ->
(le, (calcKL extractedPattern k.StringSequence k.Charge le))
Expand All @@ -226,11 +226,11 @@ module LabelEfficiencyCalculator =
frame
|> Frame.getCol "LabelEfficiency"
|> Series.values
|> fun (x: seq<float>) -> Chart.BoxPlot (X = x)
|> Chart.withTraceInfo ("")
|> Chart.withXAxisStyle ("Label Efficiency", MinMax = (0.9, 1.0))
|> fun (x: seq<float>) -> Chart.BoxPlot (x=x)
|> Chart.withTraceName ("")
|> Chart.withX_AxisStyle ("Label Efficiency", MinMax = (0.9, 1.0))
|> Chart.withTitle $"{path |> System.IO.Path.GetFileNameWithoutExtension}"
|> Chart.saveHtml (path + ".html")
|> Chart.SaveHtmlAs (path + ".html")

let addLE (expectedLELower,expectedLEUpper) (charts: bool) (path: string) =
let frame =
Expand Down
10 changes: 5 additions & 5 deletions src/LabelEfficiencyCalculator/LabelEfficiencyCalculator.fsproj
Original file line number Diff line number Diff line change
Expand Up @@ -38,12 +38,12 @@
<ItemGroup>
<PackageReference Include="Argu" Version="6.1.1" />
<PackageReference Include="NLog" Version="4.7.8" />
<PackageReference Include="BioFSharp" Version="2.0.0-preview.3" />
<PackageReference Include="BioFSharp" Version="2.0.0-beta4" />
<PackageReference Include="BioFSharp.Mz" Version="0.1.5-beta" />
<PackageReference Include="FSharpAux" Version="2.0.0" />
<PackageReference Include="FSharpAux.IO" Version="2.0.0" />
<PackageReference Include="Plotly.NET" Version="4.0.0" />
<PackageReference Include="FSharp.Stats" Version="0.4.12-preview.2" />
<PackageReference Include="FSharpAux" Version="1.0.0" />
<PackageReference Include="FSharpAux.IO" Version="1.0.0" />
<PackageReference Include="Plotly.NET" Version="2.0.0-alpha5" />
<PackageReference Include="FSharp.Stats" Version="0.4.4" />
<PackageReference Include="Deedle" Version="3.0.0" />
</ItemGroup>
</Project>

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