add ability to flip X Axis (CW vs CCW)

JensKrumsieck · Jun 20, 2023 · 43e8cd4 · 43e8cd4 · github-actions · Jun 20, 2023
1 parent ea06f9b
commit 43e8cd4
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Showing 3 changed files with 51 additions and 16 deletions.
diff --git a/PorphyStruct.Core/Analysis/MacrocycleAnalysis.cs b/PorphyStruct.Core/Analysis/MacrocycleAnalysis.cs
@@ -111,12 +111,29 @@ protected virtual IEnumerable<AtomDataPoint> CalculateDataPoints()
         }
     }
 
-    public void InvertDataPoints()
+    public void InvertYDataPoints()
     {
         _dataPoints = _dataPoints!.Invert();
         Properties!.Rebuild();
     }
 
+    //flips the x axis positions by remapping
+    public void InvertXDataPoints()
+    {
+        Dictionary<string, Atom> newMapping = new();
+        var orderedMap = _mapping.OrderBy(s => RingAtoms.IndexOf(s.Key)).ToList();
+        for (var i = 0; i < orderedMap.Count; i++)
+        {
+            if(Type == MacrocycleType.Porphyrin && orderedMap[i].Key != "C20")
+                newMapping[orderedMap[i].Key] = orderedMap[_mapping.Count - (i+2)].Value;
+            else newMapping[orderedMap[i].Key] = orderedMap[_mapping.Count - (i+1)].Value;
+        }
+        if(Type == MacrocycleType.Porphyrin) 
+            newMapping["C20"] = _mapping["C20"];
+        _mapping = newMapping;
+        Properties!.Rebuild();
+    }
+
     /// <summary>
     /// Rotates Datapoints for Porphyrin: 90 deg, for Norcorrole and Porphycene 180 deg
     /// </summary>

diff --git a/PorphyStruct.ViewModel/AnalysisViewModel.cs b/PorphyStruct.ViewModel/AnalysisViewModel.cs
@@ -48,11 +48,22 @@ public bool Inverted
         get => _inverted;
         set => Set(ref _inverted, value, () =>
         {
-            ExperimentalSeries.Inverted = value;
-            Analysis.InvertDataPoints();
-            OnPropertyChanged(nameof(Analysis));
-            if(SimulationVisible) SimulationChanged();
-            Invalidate();
+            Analysis.InvertYDataPoints();
+            DataChanged(true);
+        });
+    }
+
+    private bool _invertedX;
+    /// <summary>
+    /// Indicates whether the series are x flipped
+    /// </summary>
+    public bool InvertedX
+    {
+        get => _invertedX;
+        set => Set(ref _invertedX, value, () =>
+        {
+            Analysis.InvertXDataPoints();
+            DataChanged(true);
         });
     }
 
@@ -65,19 +76,14 @@ public void Rotate()
                 break;
             case MacrocycleType.Norcorrole:
             case MacrocycleType.Porphycene:
-                Analysis.RotateDataPoints(10, false);
+                Analysis.RotateDataPoints(10, true);
                 break;
             case MacrocycleType.Corrole:
             case MacrocycleType.Corrphycene:
             default:
                 break;
         }
-        ExperimentalBonds.ClearAndNotify();
-        foreach (var (a1, a2) in Analysis.BondDataPoints())
-            ExperimentalBonds.Add(new BondAnnotation(a1, a2, ExperimentalSeries));
-        OnPropertyChanged(nameof(Analysis));
-        if(SimulationVisible) SimulationChanged();
-        Invalidate();
+        DataChanged();
     }
 
     private void Invalidate()
@@ -145,6 +151,17 @@ public void SimulationChanged()
         Invalidate();
     }
 
+    public void DataChanged(bool resetData = false)
+    {
+        if (resetData) 
+            ExperimentalSeries.ItemsSource = Analysis.DataPoints;
+        ExperimentalBonds.ClearAndNotify();
+        foreach (var (a1, a2) in Analysis.BondDataPoints())
+            ExperimentalBonds.Add(new BondAnnotation(a1, a2, ExperimentalSeries));
+        OnPropertyChanged(nameof(Analysis));
+        if(SimulationVisible) SimulationChanged();
+        Invalidate();
+    }    
     /// <summary>
     /// Calculates Conformation
     /// </summary>

diff --git a/PorphyStruct.WPF/MainWindow.xaml b/PorphyStruct.WPF/MainWindow.xaml
@@ -21,9 +21,9 @@
         Title="PorphyStruct"
         Background="{DynamicResource Background}"
         Icon="Resources/porphystruct.ico"
-        MinWidth="1250" MinHeight="650"
+        MinWidth="1400" MinHeight="650"
         x:Name="Main"
-        TitlebarBackground="{DynamicResource TitleBar}" Height="750" Width="1440">
+        TitlebarBackground="{DynamicResource TitleBar}" Height="750" Width="1400">
     <commons:DefaultWindow.TitlebarContent>
         <Grid VerticalAlignment="Center" x:Name="TitleGrid">
             <Grid.ColumnDefinitions>
@@ -64,7 +64,8 @@
                         <Separator/>
                         <ListBox SelectionMode="Multiple">
                             <ListBoxItem Style="{DynamicResource ToolbarListItem}" IsSelected="{Binding SelectedItem.SimulationVisible}" extension:ControlExtension.AttachedIcon="Wand" Content="Simulation" IsEnabled="{Binding SelectedItem, Converter={converter:NotNullConverter}}"/>
-                            <ListBoxItem Style="{DynamicResource ToolbarListItem}" IsSelected="{Binding SelectedItem.Inverted}" extension:ControlExtension.AttachedIcon="PlusMinusBox" Content="Invert" IsEnabled="{Binding SelectedItem, Converter={converter:NotNullConverter}}"/>
+                            <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}}"/>
                     </ToolBar>