From c223c19ee39a8c7a389d49b681ebdf57f151c7b8 Mon Sep 17 00:00:00 2001
From: Gareth Jones <java.jones@gmail.com>
Date: Thu, 22 Sep 2022 21:38:54 -0600
Subject: [PATCH] Add ColorPalette_Vect to SWIG bindings (#5580)

* Added swig bindings for C# and ColorMap

* Update ColourPalette_Vect name

* Simple test/verification
---
 Code/JavaWrappers/MolDraw2D.i                 |  3 +-
 .../RDKitCSharpTest/MolDrawHighlightTest.cs   | 70 +++++++++++++++++++
 2 files changed, 71 insertions(+), 2 deletions(-)
 create mode 100755 Code/JavaWrappers/csharp_wrapper/RDKitCSharpTest/MolDrawHighlightTest.cs

diff --git a/Code/JavaWrappers/MolDraw2D.i b/Code/JavaWrappers/MolDraw2D.i
index 782b0b18c..2108264b6 100644
--- a/Code/JavaWrappers/MolDraw2D.i
+++ b/Code/JavaWrappers/MolDraw2D.i
@@ -53,15 +53,14 @@
 
 %template(Int_String_Map) std::map< int, std::string >;
 
-#ifdef SWIGJAVA
 %template(ColourPalette) std::map< int, RDKit::DrawColour >;
-#endif
 
 %template(Int_Double_Map) std::map< int, double >;
 %template(Float_Pair) std::pair<float,float>;
 %template(Float_Pair_Vect) std::vector< std::pair<float,float> >;
 %template(ROMol_Ptr_Vect) std::vector<RDKit::ROMol*>;
 %template(Point2D_Vect) std::vector<RDGeom::Point2D *>;
+%template(ColourPalette_Vect) std::vector< std::map< int, RDKit::DrawColour > >;
 
 %ignore RDKit::MolDraw2DSVG::MolDraw2DSVG(int,int,std::ostream &);
 %ignore RDKit::MolDraw2DUtils::contourAndDrawGaussians(
diff --git a/Code/JavaWrappers/csharp_wrapper/RDKitCSharpTest/MolDrawHighlightTest.cs b/Code/JavaWrappers/csharp_wrapper/RDKitCSharpTest/MolDrawHighlightTest.cs
new file mode 100755
index 000000000..479fc2be1
--- /dev/null
+++ b/Code/JavaWrappers/csharp_wrapper/RDKitCSharpTest/MolDrawHighlightTest.cs
@@ -0,0 +1,70 @@
+using System.IO;
+using GraphMolWrap;
+using Xunit;
+
+namespace RdkitTests;
+
+/*
+ *  Verifies that code to highlight multiple atoms/bonds is working in C#.
+ *  Does not include any assertions
+ */
+public class MolDrawHighlightTest
+{
+    [Fact]
+    public void TestDrawMolecule()
+    {
+        var testFile = "testMolHighLight.png";
+        if (File.Exists(testFile))
+        {
+            File.Delete(testFile);
+        }
+        var mol = RWMol.MolFromSmiles("c1ccc(C)c(C)c1C");
+        var drawer = new MolDraw2DCairo(300, 300, -1, -1, true);
+        drawer.drawOptions().addAtomIndices = true;
+        var red = new DrawColour(1.0, 0.0, 0.0);
+        var green = new DrawColour(0.0, 1.0, 0.0);
+        var blue = new DrawColour(0.0, 0.0, 1.0);
+        var highlightAtoms = new Int_Vect {1, 2};
+        var atomMap = new ColourPalette {new (1, red), new (2, green)};
+        var highlightBonds = new Int_Vect {3, 4, 5};
+        var bondMap = new ColourPalette {new (3, red), new (4, green), new (5, blue)};
+        drawer.drawMolecule(mol, highlightAtoms, highlightBonds, atomMap, bondMap);
+        drawer.drawMolecule(mol);
+        drawer.finishDrawing();
+        drawer.writeDrawingText(testFile);
+    }
+    
+    [Fact]
+    public void TestDrawMolecules()
+    { 
+        var testFile = "testMolsHighLight.png";
+        if (File.Exists(testFile))
+        {
+            File.Delete(testFile);
+        }
+        var mol = RWMol.MolFromSmiles("c1ccc(C)c(C)c1C");
+        var mol2 = RWMol.MolFromSmiles("c1ccc(C)c(C)c1");
+        var mols = new ROMol_Ptr_Vect { mol, mol2 };
+        var drawer = new MolDraw2DCairo(600, 300, 300, 300, true);
+        drawer.drawOptions().addAtomIndices = true;
+        var red = new DrawColour(1.0, 0.0, 0.0);
+        var green = new DrawColour(0.0, 1.0, 0.0);
+        var blue = new DrawColour(0.0, 0.0, 1.0);
+        var legends = new Str_Vect { "Mol1", "Mol2" };
+        var highlightAtoms = new Int_Vect_Vect {new Int_Vect {1, 2}, new Int_Vect {3, 4}};
+        var atomMap = new ColourPalette_Vect
+        {
+            new ColourPalette{ new(1, red), new (2, green) },
+            new ColourPalette{ new(2, red), new (3, green) }
+        };
+        var highlightBonds = new Int_Vect_Vect { new Int_Vect{3, 4, 5}, new Int_Vect {4, 5, 6}};
+        var bondMap = new ColourPalette_Vect
+        {
+            new ColourPalette{ new(3, red), new (4, green), new (5, blue) },
+            new ColourPalette{ new(4, red), new (5, green), new (6, blue) }
+        };
+        drawer.drawMolecules(mols, legends, highlightAtoms, highlightBonds, atomMap, bondMap);
+        drawer.finishDrawing();
+        drawer.writeDrawingText(testFile);
+    }
+}
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