Select Atom from Plot

JensKrumsieck · Jun 23, 2023 · 5295706 · 5295706 · github-actions · Jun 23, 2023
1 parent ffd5f41
commit 5295706
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Showing 10 changed files with 60 additions and 36 deletions.
diff --git a/PorphyStruct.Core/PorphyStruct.Core.csproj b/PorphyStruct.Core/PorphyStruct.Core.csproj
@@ -6,7 +6,7 @@
 
 
   <ItemGroup>
-    <PackageReference Include="ChemSharp.Molecules" Version="2.0.0" />
+    <PackageReference Include="ChemSharp.Molecules" Version="2.0.1" />
     <PackageReference Include="JensKrumsieck.TinyMVVM" Version="1.0.0" />
     <PackageReference Include="OxyPlot.Core" Version="2.1.2" />
     <PackageReference Include="OxyPlot.SkiaSharp" Version="2.1.2" />

diff --git a/PorphyStruct.ViewModel.Windows/MacrocycleViewModel.cs b/PorphyStruct.ViewModel.Windows/MacrocycleViewModel.cs
@@ -10,34 +10,6 @@ namespace PorphyStruct.ViewModel.Windows;
 
 public class MacrocycleViewModel : ViewModel.MacrocycleViewModel
 {
-    private Atom _selectedAtom;
-    /// <summary>
-    /// Gets or Sets the selected Atom
-    /// </summary>
-    public Atom SelectedAtom
-    {
-        get => _selectedAtom;
-        set => Set(ref _selectedAtom, value, () =>
-        {
-            foreach (var atom in Atoms3D)
-                atom.IsSelected = atom.Atom.Equals(_selectedAtom);
-            var found = false;
-            foreach (var viewModel in Items)
-            {
-                if (!viewModel.Analysis.Atoms.Contains(_selectedAtom))
-                {
-                    viewModel.ExperimentalSeries.ClearSelection();
-                    viewModel.Model.InvalidatePlot(true);
-                    continue;
-                }
-                SelectedIndex = Items.IndexOf(viewModel);
-                var index = viewModel.Analysis.GetMappingIndex(_selectedAtom);
-                viewModel.ExperimentalSeries.SelectItem(index);
-                viewModel.Model.InvalidatePlot(true);
-                break;
-            }
-        });
-    }
     /// <summary>
     /// 3D Representation of Atoms
     /// </summary>
@@ -102,4 +74,11 @@ protected override void Validate()
             }
         }
     }
+
+    public override void HandleAtomSelect(Atom selectedAtom)
+    {
+        base.HandleAtomSelect(selectedAtom);
+        foreach (var atom in Atoms3D)
+            atom.IsSelected = atom.Atom.Equals(selectedAtom);
+    }
 }
diff --git a/PorphyStruct.ViewModel.Windows/PorphyStruct.ViewModel.Windows.csproj b/PorphyStruct.ViewModel.Windows/PorphyStruct.ViewModel.Windows.csproj
@@ -6,7 +6,7 @@
   </PropertyGroup>
 
   <ItemGroup>
-	  <PackageReference Include="ChemSharp.Molecules.HelixToolkit" Version="2.0.0" />
+	  <PackageReference Include="ChemSharp.Molecules.HelixToolkit" Version="2.0.1" />
     <ProjectReference Include="..\PorphyStruct.ViewModel\PorphyStruct.ViewModel.csproj" />
   </ItemGroup>
 

diff --git a/PorphyStruct.ViewModel/AnalysisViewModel.cs b/PorphyStruct.ViewModel/AnalysisViewModel.cs
@@ -14,6 +14,8 @@ public class AnalysisViewModel : ListItemViewModel<MacrocycleViewModel, Analysis
     public MacrocycleAnalysis Analysis { get; }
 
     public DefaultPlotModel Model { get; }
+
+    public PlotController Controller { get; set; }
 
     public DefaultScatterSeries ExperimentalSeries { get; } = new();
 
@@ -99,6 +101,16 @@ public AnalysisViewModel(MacrocycleViewModel parent, MacrocycleAnalysis analysis
         //Init Object
         Analysis = analysis;
         Model = new DefaultPlotModel();
+        Controller = new PlotController();
+        Controller.BindMouseEnter(PlotCommands.HoverSnapTrack);
+        var handleSelect = new DelegatePlotCommand<OxyMouseDownEventArgs>((v, c, e) =>
+        {
+            var args = new HitTestArguments(e.Position, 10);
+            var result = ExperimentalSeries.HitTest(args);
+            if (result?.Item is not AtomDataPoint point) return;
+            Parent.SelectedAtom = point.Atom;
+        });
+        Controller.Bind(new OxyMouseDownGesture(OxyMouseButton.Left), handleSelect);
         Model.Init();
         Model.Series.Add(ExperimentalSeries);
         Model.Series.Add(SimulationSeries);

diff --git a/PorphyStruct.ViewModel/MacrocycleViewModel.cs b/PorphyStruct.ViewModel/MacrocycleViewModel.cs
@@ -1,4 +1,5 @@
 using System.ComponentModel;
+using ChemSharp.Molecules;
 using PorphyStruct.Core;
 using PorphyStruct.Core.Analysis.Properties;
 using TinyMVVM;
@@ -12,6 +13,16 @@ public class MacrocycleViewModel : ListingViewModel<AnalysisViewModel>
     /// </summary>
     public string Filename { get; }
 
+    private Atom? _selectedAtom;
+    /// <summary>
+    /// Gets or Sets the selected Atom
+    /// </summary>
+    public Atom? SelectedAtom
+    {
+        get => _selectedAtom;
+        set => Set(ref _selectedAtom, value, () => HandleAtomSelect(_selectedAtom));
+    }
+
     /// <summary>
     /// The opened Macrocycle
     /// </summary>
@@ -47,6 +58,8 @@ public async Task Analyze()
             SelectedIndex = Items.IndexOf(analysis);
             analysis.PropertyChanged += Child_Changed;
         }
+
+        SelectedIndexChanged += (sender, args) => SelectedAtom = null;
     }
 
     private void Child_Changed(object? sender, PropertyChangedEventArgs e)
@@ -59,4 +72,22 @@ private void Child_Changed(object? sender, PropertyChangedEventArgs e)
         OnSelectedIndexChanged();
     }
     protected virtual void Validate() { }
+
+    public virtual void HandleAtomSelect(Atom? selectedAtom)
+    {
+        foreach (var viewModel in Items)
+        {
+            if (!viewModel.Analysis.Atoms.Contains(selectedAtom))
+            {
+                viewModel.ExperimentalSeries.ClearSelection();
+                viewModel.Model.InvalidatePlot(true);
+                continue;
+            }
+            SelectedIndex = Items.IndexOf(viewModel);
+            var index = viewModel.Analysis.GetMappingIndex(selectedAtom);
+            viewModel.ExperimentalSeries.SelectItem(index);
+            viewModel.Model.InvalidatePlot(true);
+            break;
+        }
+    }
 }
diff --git a/PorphyStruct.ViewModel/PorphyStruct.ViewModel.csproj b/PorphyStruct.ViewModel/PorphyStruct.ViewModel.csproj
@@ -5,7 +5,7 @@
   </PropertyGroup>
 
   <ItemGroup>
-    <PackageReference Include="ChemSharp.Molecules" Version="2.0.0" />
+    <PackageReference Include="ChemSharp.Molecules" Version="2.0.1" />
     <PackageReference Include="JensKrumsieck.TinyMVVM" Version="1.0.0" />
     <PackageReference Include="OxyPlot.Core" Version="2.1.2" />
   </ItemGroup>

diff --git a/PorphyStruct.WPF/MainWindow.xaml b/PorphyStruct.WPF/MainWindow.xaml
@@ -67,7 +67,7 @@
                             <ListBoxItem Style="{DynamicResource ToolbarListItem}" IsSelected="{Binding SelectedItem.Inverted}" extension:ControlExtension.AttachedIcon="PlusMinusBox" Content="InvertY" IsEnabled="{Binding SelectedItem, Converter={converter:NotNullConverter}}"/>
                             <ListBoxItem Style="{DynamicResource ToolbarListItem}" IsSelected="{Binding SelectedItem.InvertedX}" extension:ControlExtension.AttachedIcon="FlipHorizontal" Content="InvertX" IsEnabled="{Binding SelectedItem, Converter={converter:NotNullConverter}}"/>
                         </ListBox>
-                        <Button extension:ControlExtension.AttachedIcon="RotateClockwise" Content="Rotate" Click="Rotate_OnClick" IsEnabled="{Binding SelectedItem,  Converter={converterlocal:SufficientSymmetryConverter}}"/>
+                        <Button extension:ControlExtension.AttachedIcon="RotateClockwise" Content="Shift" Click="Rotate_OnClick" IsEnabled="{Binding SelectedItem,  Converter={converterlocal:SufficientSymmetryConverter}}"/>
                     </ToolBar>
                     <ToolBar>
                         <Button extension:ControlExtension.AttachedIcon="Console" Content="Batch" Click="Batch_OnClick" />
@@ -203,11 +203,11 @@
                 </TabControl.Background>
                 <TabControl.ContentTemplate>
                     <DataTemplate DataType="viewModel:AnalysisViewModel">
-                        <wpf:PlotView x:Name="PlotView" Model="{Binding Model}"/>
+                        <wpf:PlotView x:Name="PlotView" Model="{Binding Model}" Controller="{Binding Controller}"/>
                     </DataTemplate>
                 </TabControl.ContentTemplate>
             </TabControl>
-            <h:HelixViewport3D Grid.Column="1" Grid.Row="0" x:Name="Viewport3D"
+            <h:HelixViewport3D Grid.Column="1" Grid.Row="0" x:Name="Viewport3D" Drop="OnFileDrop"
                                MouseLeftButtonDown="Viewport3D_OnMouseLeftButtonDown"
                                ShowViewCube="False" ShowCoordinateSystem="True" 
                                ZoomExtentsWhenLoaded="True" IsHeadLightEnabled="True" >

diff --git a/PorphyStruct.WPF/MainWindow.xaml.cs b/PorphyStruct.WPF/MainWindow.xaml.cs
@@ -2,6 +2,7 @@
 using System.Reflection;
 using System.Windows;
 using System.Windows.Input;
+using System.Windows.Media;
 using System.Windows.Navigation;
 using ChemSharp.Mathematics;
 using ChemSharp.Molecules.HelixToolkit;
@@ -31,6 +32,7 @@ public partial class MainWindow : DefaultWindow
     public MainWindow()
     {
         Settings.Instance.Load();
+        Atom3D.SelectionColor = Brushes.Fuchsia;
         InitializeComponent();
         CheckUpdate();
     }

diff --git a/PorphyStruct.WPF/PorphyStruct.WPF.csproj b/PorphyStruct.WPF/PorphyStruct.WPF.csproj
@@ -27,7 +27,7 @@
     </ItemGroup>
 
     <ItemGroup>
-        <PackageReference Include="ChemSharp.Molecules.HelixToolkit" Version="2.0.0" />
+        <PackageReference Include="ChemSharp.Molecules.HelixToolkit" Version="2.0.1" />
         <PackageReference Include="JensKrumsieck.ThemeCommons.MaterialDesign" Version="1.0.0" />
         <PackageReference Include="OxyPlot.SkiaSharp.Wpf" Version="2.1.2" />
     </ItemGroup>

diff --git a/PorphyStruct.Web/PorphyStruct.Web.csproj b/PorphyStruct.Web/PorphyStruct.Web.csproj
@@ -7,7 +7,7 @@
   </PropertyGroup>
 
   <ItemGroup>
-    <PackageReference Include="ChemSharp.Molecules.Blazor" Version="2.0.0" />
+    <PackageReference Include="ChemSharp.Molecules.Blazor" Version="2.0.1" />
     <PackageReference Include="Microsoft.AspNetCore.ClientAssets" Version="0.1.0-alpha.21528.2" />
     <PackageReference Include="Microsoft.AspNetCore.Components.WebAssembly" Version="7.0.3" />
     <PackageReference Include="Microsoft.AspNetCore.Components.WebAssembly.DevServer" Version="7.0.3" PrivateAssets="all" />