Added the option to specify element order as a parameter of getHTML()

Change-Id: Id4e37bb3ce2f30971ee3a533ad802ba4fb43e9e0 Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
cdk · Jul 1, 2012 · 6df66fb · 6df66fb
1 parent 76d32b9
commit 6df66fb
Show file tree

Hide file tree

Showing 2 changed files with 34 additions and 1 deletion.
diff --git a/src/main/org/openscience/cdk/tools/manipulator/MolecularFormulaManipulator.java b/src/main/org/openscience/cdk/tools/manipulator/MolecularFormulaManipulator.java
@@ -336,12 +336,33 @@ public static String getHTML(IMolecularFormula formula) {
 	 */
 	@TestMethod("testGetHTML_IMolecularFormula_boolean_boolean")
 	public static String getHTML(IMolecularFormula formula, boolean chargeB, boolean isotopeB) {
-		String htmlString = "";
 		String[] orderElements;
 		if (containsElement(formula, formula.getBuilder().newInstance(IElement.class,"C")))
 			orderElements = generateOrderEle_Hill_WithCarbons();
 		else
 			orderElements = generateOrderEle_Hill_NoCarbons();
+		return getHTML(formula, orderElements, chargeB, isotopeB);
+	}
+
+	/**
+	 * Returns the string representation of the molecule formula with numbers 
+	 * wrapped in &lt;sub&gt;&lt;/sub&gt; tags and the isotope of each Element
+	 * in &lt;sup&gt;&lt;/sup&gt; tags and the total charge of IMolecularFormula
+	 * in &lt;sup&gt;&lt;/sup&gt; tags. Useful for displaying formulae in Swing
+	 * components or on the web.
+	 * 
+	 *
+	 * @param   formula  The IMolecularFormula object
+	 * @param   orderElements The order of Elements
+	 * @param   chargeB  True, If it has to show the charge
+	 * @param   isotopeB True, If it has to show the Isotope mass
+	 * @return           A HTML representation of the molecular formula
+	 * @see              #getHTML(IMolecularFormula)
+	 * 
+	 */
+	@TestMethod("testGetHTML_IMolecularFormula_arrayString_boolean_boolean")
+	public static String getHTML(IMolecularFormula formula, String[] orderElements, boolean chargeB, boolean isotopeB) {
+		String htmlString = "";
 		for (String orderElement : orderElements) {
 			IElement element = formula.getBuilder().newInstance(IElement.class,orderElement);
 			if (containsElement(formula, element)) {

diff --git a/src/test/org/openscience/cdk/tools/manipulator/MolecularFormulaManipulatorTest.java b/src/test/org/openscience/cdk/tools/manipulator/MolecularFormulaManipulatorTest.java
@@ -549,6 +549,18 @@ public void testGetHTML_IMolecularFormula_boolean_boolean() {
         Assert.assertEquals("C<sub>10</sub><sup>1-</sup>", MolecularFormulaManipulator.getHTML(formula,true,false));
     }
     @Test 
+    public void testGetHTML_IMolecularFormula_arrayString_boolean_boolean() {
+		IMolecularFormula formula = new MolecularFormula();
+		formula.addIsotope(builder.newInstance(IIsotope.class,"C"), 2);
+		formula.addIsotope(builder.newInstance(IIsotope.class,"H"), 2);
+
+		String[] newOrder = new String[2];
+		newOrder[0] = "H";
+		newOrder[1] = "C";
+
+        Assert.assertEquals("H<sub>2</sub>C<sub>2</sub>", MolecularFormulaManipulator.getHTML(formula, newOrder, false, false));
+    }
+    @Test 
     public void testGetHTML_IMolecularFormulaWhitIsotope() {
     	MolecularFormula formula = new MolecularFormula();
     	formula.addIsotope(ifac.getMajorIsotope("C"),2);