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Add ColorPalette_Vect to SWIG bindings (#5580)

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* Added swig bindings for C# and ColorMap

* Update ColourPalette_Vect name

* Simple test/verification
This commit is contained in:
Gareth Jones
2022-09-22 21:38:54 -06:00
committed by GitHub
parent a1df50bec8
commit c223c19ee3
2 changed files with 71 additions and 2 deletions
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3
Code/JavaWrappers/MolDraw2D.i
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@@ -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(

70
Code/JavaWrappers/csharp_wrapper/RDKitCSharpTest/MolDrawHighlightTest.cs Executable file
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@@ -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);
}
}