Minor tweaks to selecting rotation of structure.

johnmay · johnmay · commit 4adf2235da93 · 2019-07-03T13:16:28.000+01:00
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
@@ -108,7 +108,7 @@
  */
 public class StructureDiagramGenerator {
 
-    private static final double                  DEFAULT_BOND_LENGTH      = 1.5;
+    static final double                          DEFAULT_BOND_LENGTH      = 1.5;
     private static final Vector2d                DEFAULT_BOND_VECTOR      = new Vector2d(0, 1);
     private static final IdentityTemplateLibrary DEFAULT_TEMPLATE_LIBRARY = IdentityTemplateLibrary.loadFromResource("custom-templates.smi")
                                                                                                    .add(IdentityTemplateLibrary.loadFromResource("chebi-ring-templates.smi"));
@@ -893,9 +893,9 @@ private void refinePlacement(IAtomContainer molecule) {
                 }
             }
 
-            // no attachment point, rorate to maximise horizontal spread etc.
+            // no attachment point, rotate to maximise horizontal spread etc.
             if (begAttach == null) {
-                selectOrientation(molecule, 2 * DEFAULT_BOND_LENGTH, 1);
+                selectOrientation(molecule, DEFAULT_BOND_LENGTH, 1);
             }
             // use attachment point bond to rotate
             else {
@@ -964,6 +964,7 @@ private static void selectOrientation(IAtomContainer mol, double widthDiff, int
 
 
         double maxWidth = minmax[2] - minmax[0];
+        double begWidth = maxWidth;
         int maxAligned = countAlignedBonds(mol);
 
         Point2d[] coords = new Point2d[mol.getAtomCount()];
@@ -978,11 +979,11 @@ private static void selectOrientation(IAtomContainer mol, double widthDiff, int
             minmax = GeometryUtil.getMinMax(mol);
 
             double width = minmax[2] - minmax[0];
-            double delta = Math.abs(width - maxWidth);
+            double delta = Math.abs(width - begWidth);
 
             // if this orientation is significantly wider than the
             // best so far select it
-            if (delta > widthDiff && width > maxWidth) {
+            if (delta >= widthDiff && width > maxWidth) {
                 maxWidth = width;
                 for (int j = 0; j < mol.getAtomCount(); j++)
                     coords[j] = new Point2d(mol.getAtom(j).getPoint2d());
