Change the order of components when aligned such that it matches the …

…order they are bonded in the product.
cdk · Sep 26, 2016 · 0d267c3 · 0d267c3
1 parent a9c32b1
commit 0d267c3
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Showing 2 changed files with 15 additions and 1 deletion.
diff --git a/app/depict/src/main/java/org/openscience/cdk/depict/DepictionGenerator.java b/app/depict/src/main/java/org/openscience/cdk/depict/DepictionGenerator.java
@@ -436,6 +436,8 @@ private static void setIfMissing(IChemObject chemObject, String key, String val)
      */
     public Depiction depict(IReaction rxn) throws CDKException {
 
+        ensure2dLayout(rxn); // can reorder components!
+
         final Color fgcol = getParameterValue(StandardGenerator.AtomColor.class).getAtomColor(rxn.getBuilder()
                                                                                                  .newInstance(IAtom.class, "C"));
 
@@ -466,7 +468,6 @@ public Depiction depict(IReaction rxn) throws CDKException {
         myHighlight.putAll(highlight);
         highlight.clear();
 
-        ensure2dLayout(rxn);
         final List<Double> reactantScales = prepareCoords(reactants);
         final List<Double> productScales = prepareCoords(products);
         final List<Double> agentScales = prepareCoords(agents);

diff --git a/tool/sdg/src/main/java/org/openscience/cdk/layout/StructureDiagramGenerator.java b/tool/sdg/src/main/java/org/openscience/cdk/layout/StructureDiagramGenerator.java
@@ -273,6 +273,19 @@ public final void generateCoordinates(final IReaction reaction) throws CDKExcept
                 generateCoordinates();
             }
 
+            // reorder reactants such that they are in the same order they appear on the right
+            reaction.getReactants().sortAtomContainers(new Comparator<IAtomContainer>() {
+                @Override
+                public int compare(IAtomContainer a, IAtomContainer b) {
+                    Point2d aCenter = GeometryUtil.get2DCenter(a);
+                    Point2d bCenter = GeometryUtil.get2DCenter(b);
+                    if (aCenter == null || bCenter == null)
+                        return 0;
+                    else
+                        return Double.compare(aCenter.x, bCenter.x);
+                }
+            });
+
         } else {
             for (IAtomContainer mol : reaction.getReactants().atomContainers())
                 generateCoordinates(mol);