adjustbondordersedittest.java

化学图形处理软件

package org.openscience.cdk.test.applications.undoredo;

import java.io.IOException;
import java.util.HashMap;
import java.util.Iterator;
import java.util.Set;

import junit.framework.Test;
import junit.framework.TestSuite;

import org.openscience.cdk.AtomContainer;
import org.openscience.cdk.Bond;
import org.openscience.cdk.Molecule;
import org.openscience.cdk.applications.undoredo.AdjustBondOrdersEdit;
import org.openscience.cdk.templates.MoleculeFactory;
import org.openscience.cdk.test.CDKTestCase;
import org.openscience.cdk.tools.SaturationChecker;

/**
 * Junit test for the AdjustBondOrdesEdit class
 * 
 * @author tohel
 * @cdk.module test-extra
 */
public class AdjustBondOrdersEditTest extends CDKTestCase {

	private Molecule clearMol;

	private Molecule fittingMol;

	private SaturationChecker satChecker;

	public AdjustBondOrdersEditTest() throws IOException,
			ClassNotFoundException {
		satChecker = new SaturationChecker();
	}

	public static Test suite() {
		return new TestSuite(AdjustBondOrdersEditTest.class);
	}

	/*
	 * Test method for
	 * 'org.openscience.cdk.applications.undoredo.AdjustBondOrdesEdit.redo()'
	 */
	public void testClearBondOrdersRedo() throws Exception {
		HashMap changedBonds = makeClearMolecule();
		AdjustBondOrdersEdit edit = new AdjustBondOrdersEdit(changedBonds);
		edit.undo();
		edit.redo();
		Set keys = changedBonds.keySet();
		Iterator it = keys.iterator();
		while (it.hasNext()) {
			Bond bond = (Bond) it.next();
			double[] bondOrders = (double[]) changedBonds.get(bond);
			assertTrue(bond.getOrder() == bondOrders[0]);
		}
	}

	/*
	 * Test method for
	 * 'org.openscience.cdk.applications.undoredo.AdjustBondOrdesEdit.redo()'
	 */
	public void testFitBondOrdersRedo() throws Exception {
		HashMap changedBonds = makeFittingMolecule();
		AdjustBondOrdersEdit edit = new AdjustBondOrdersEdit(changedBonds);
		edit.undo();
		edit.redo();
		Set keys = changedBonds.keySet();
		Iterator it = keys.iterator();
		while (it.hasNext()) {
			Bond bond = (Bond) it.next();
			double[] bondOrders = (double[]) changedBonds.get(bond);
			assertTrue(bond.getOrder() == bondOrders[0]);
		}
	}

	/*
	 * Test method for
	 * 'org.openscience.cdk.applications.undoredo.AdjustBondOrdesEdit.undo()'
	 */
	public void testClearBondOrdersUndo() throws Exception {
		HashMap changedBonds = makeClearMolecule();
		AdjustBondOrdersEdit edit = new AdjustBondOrdersEdit(changedBonds);
		edit.undo();
		Set keys = changedBonds.keySet();
		Iterator it = keys.iterator();
		while (it.hasNext()) {
			Bond bond = (Bond) it.next();
			double[] bondOrders = (double[]) changedBonds.get(bond);
			assertTrue(bond.getOrder() == bondOrders[1]);
		}
	}

	/*
	 * Test method for
	 * 'org.openscience.cdk.applications.undoredo.AdjustBondOrdesEdit.undo()'
	 */
	public void testFitBondOrdersUndo() throws Exception {
		HashMap changedBonds = makeFittingMolecule();
		AdjustBondOrdersEdit edit = new AdjustBondOrdersEdit(changedBonds);
		edit.undo();
		Set keys = changedBonds.keySet();
		Iterator it = keys.iterator();
		while (it.hasNext()) {
			Bond bond = (Bond) it.next();
			double[] bondOrders = (double[]) changedBonds.get(bond);
			assertTrue(bond.getOrder() == bondOrders[1]);
		}
	}

	private HashMap makeClearMolecule() throws Exception {
		HashMap changedBonds = new HashMap();
		clearMol = MoleculeFactory.makeAlphaPinene();
		AtomContainer containerCopy = (AtomContainer) clearMol.clone();
		satChecker.unsaturateBonds(clearMol);
		for (int j = 0; j < containerCopy.getBondCount(); j++) {
			org.openscience.cdk.interfaces.IBond bondCopy = containerCopy.getBond(j);
			org.openscience.cdk.interfaces.IBond bond = clearMol.getBond(j);
			if (bond.getOrder() != bondCopy.getOrder()) {
				double[] bondOrders = new double[2];
				bondOrders[0] = bond.getOrder();
				bondOrders[1] = bondCopy.getOrder();
				changedBonds.put(bond, bondOrders);
			}
		}
		return changedBonds;
	}

	private HashMap makeFittingMolecule() throws Exception {
		HashMap changedBonds = new HashMap();
		fittingMol = MoleculeFactory.makeAlphaPinene();
		AtomContainer containerCopy = (AtomContainer) fittingMol.clone();
		satChecker.saturate(fittingMol);
		for (int j = 0; j < containerCopy.getBondCount(); j++) {
			org.openscience.cdk.interfaces.IBond bondCopy = containerCopy.getBond(j);
			org.openscience.cdk.interfaces.IBond bond = fittingMol.getBond(j);
			if (bond.getOrder() != bondCopy.getOrder()) {
				double[] bondOrders = new double[2];
				bondOrders[0] = bond.getOrder();
				bondOrders[1] = bondCopy.getOrder();
				changedBonds.put(bond, bondOrders);
			}
		}
		return changedBonds;
	}

}