Ensure consistent ordering.

johnmay · johnmay · commit dc49e6dc6cad · 2020-09-29T11:52:29.000+01:00
diff --git a/storage/smiles/src/main/java/org/openscience/cdk/smiles/CxSmilesGenerator.java b/storage/smiles/src/main/java/org/openscience/cdk/smiles/CxSmilesGenerator.java
@@ -348,6 +348,7 @@ public int compare(CxDataSgroup a, CxDataSgroup b) {
         if (numSgroups > 0) {
             boolean firstSgH = true;
             if (state.mysgroups != null) {
+                state.mysgroups.sort(Comparator.comparingInt(o -> o.id));
                 for (CxSgroup sgroup : state.mysgroups) {
                     if (sgroup.children.isEmpty())
                         continue;
@@ -358,7 +359,9 @@ public int compare(CxDataSgroup a, CxDataSgroup b) {
                     }
                     sb.append(sgroup.id).append(':');
                     boolean first = true;
-                    for (CxSgroup child : sgroup.children) {
+                    List<CxSgroup> children = new ArrayList<>(sgroup.children);
+                    children.sort(Comparator.comparingInt(o -> o.id));
+                    for (CxSgroup child : children) {
                         if (child.id < 0)
                             continue;
                         if (!first)
diff --git a/storage/smiles/src/test/java/org/openscience/cdk/smiles/CxSmilesTest.java b/storage/smiles/src/test/java/org/openscience/cdk/smiles/CxSmilesTest.java
@@ -401,6 +401,6 @@ public void atomValues() throws InvalidSmilesException {
         SmilesParser smipar = new SmilesParser(bldr);
         IAtomContainer mol = smipar.parseSmiles("CN1CCCCC1.CO.O |Sg:c:0,1,2,3,4,5,6::,Sg:c:7,8::,Sg:c:9::,Sg:mix:0,1,2,3,4,5,6,7,8,9::,Sg:mix:7,8,9::,SgH:3:4.0,4:2.1|");
         SmilesGenerator smigen = new SmilesGenerator(SmiFlavor.CxSmiles);
-        assertThat(smigen.create(mol), is("CN1CCCCC1.CO.O |Sg:c:0,1,2,3,4,5,6:c:,Sg:c:7,8:c:,Sg:c:9:c:,Sg:mix:0,1,2,3,4,5,6,7,8,9:mix:,Sg:mix:7,8,9:mix:,SgH:4:2.1,3:4.0|"));
+        assertThat(smigen.create(mol), is("CN1CCCCC1.CO.O |Sg:c:0,1,2,3,4,5,6:c:,Sg:c:7,8:c:,Sg:c:9:c:,Sg:mix:0,1,2,3,4,5,6,7,8,9:mix:,Sg:mix:7,8,9:mix:,SgH:3:0.4,4:1.2|"));
     }
 }

Original file line number	Diff line number	Diff line change
`@@ -401,6 +401,6 @@ public void atomValues() throws InvalidSmilesException {`
`401`	`401`	`SmilesParser smipar = new SmilesParser(bldr);`
`402`	`402`	`IAtomContainer mol = smipar.parseSmiles("CN1CCCCC1.CO.O \|Sg:c:0,1,2,3,4,5,6::,Sg:c:7,8::,Sg:c:9::,Sg:mix:0,1,2,3,4,5,6,7,8,9::,Sg:mix:7,8,9::,SgH:3:4.0,4:2.1\|");`
`403`	`403`	`SmilesGenerator smigen = new SmilesGenerator(SmiFlavor.CxSmiles);`
`404`		`- assertThat(smigen.create(mol), is("CN1CCCCC1.CO.O \|Sg:c:0,1,2,3,4,5,6:c:,Sg:c:7,8:c:,Sg:c:9:c:,Sg:mix:0,1,2,3,4,5,6,7,8,9:mix:,Sg:mix:7,8,9:mix:,SgH:4:2.1,3:4.0\|"));`
	`404`	`+ assertThat(smigen.create(mol), is("CN1CCCCC1.CO.O \|Sg:c:0,1,2,3,4,5,6:c:,Sg:c:7,8:c:,Sg:c:9:c:,Sg:mix:0,1,2,3,4,5,6,7,8,9:mix:,Sg:mix:7,8,9:mix:,SgH:3:0.4,4:1.2\|"));`
`405`	`405`	`}`
`406`	`406`	`}`