AtomicSystemTest.java

/*
 * MX Cheminformatics Tools for Java
 * 
 * Copyright (c) 2007, 2008 Metamolecular, LLC
 * 
 * http://metamolecular.com
 *
 * Permission is hereby granted, free of charge, to any person obtaining a copy
 * of this software and associated documentation files (the "Software"), to deal
 * in the Software without restriction, including without limitation the rights
 * to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
 * copies of the Software, and to permit persons to whom the Software is
 * furnished to do so, subject to the following conditions:
 *
 * The above copyright notice and this permission notice shall be included in
 * all copies or substantial portions of the Software.
 *
 * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
 * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
 * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
 * AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
 * LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
 * OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN
 * THE SOFTWARE.
 */
package com.chemhack.jsMolEditor.client.test;

import com.chemhack.jsMolEditor.client.model.AtomicSystem;
import com.chemhack.jsMolEditor.client.model.Isotope;
import com.chemhack.jsMolEditor.client.calc.Measurement;
import com.google.gwt.junit.client.GWTTestCase;

import java.util.List;

/**
 * @author Richard L. Apodaca
 *         Duan Lian
 */
public class AtomicSystemTest extends GWTTestCase {

    private AtomicSystem system;

    @Override
    protected void gwtSetUp() throws Exception
    {
      system = AtomicSystem.getInstance();
    }
    
    public String getModuleName() {
        return "com.chemhack.jsMolEditor.Editor";
    }

    public void testItShouldFindAnAtomicNumber() {
        int atomicNumber = system.getAtomicNumber("H");

        assertEquals(1, atomicNumber);
    }

    public void testItShouldFindAVaidAtomicSymbol() {
        assertTrue(system.hasElement("C"));
    }

    public void testitShouldNotFindAnInvalidAtomicSymbol() {
        assertFalse(system.hasElement("R"));
    }

    public void testItShouldThrowWhenRequestingAnInvalidAtomicSymbol() {
        try {
            system.getAtomicNumber("VV");

            fail();
        }

        catch (IllegalArgumentException ignore) {

        }
    }

    public void testItShouldFindAllIsotopes() {
        List<Isotope> isotopes = system.getIsotopes("H");

        assertEquals(2, isotopes.size());
    }

    public void testItShouldThrowWhenFindingIsotopesForInvalidAtomSymbol() {
        try {
            system.getIsotopes("VV");

            fail();
        }

        catch (IllegalArgumentException ignore) {

        }
    }

    public void testItShouldFindAnAverageMass() {
        Measurement averageMass = system.getAverageMass("H");

        assertEquals(1.00794, averageMass.getValue());
        assertEquals(0.00007, averageMass.getError());
        assertEquals("u", averageMass.getUnits());
    }

    public void testItShouldThrowWhenFindingAverageMassForInvalidAtomicSymbol() {
        try {
            system.getAverageMass("VV");

            fail();
        }

        catch (IllegalArgumentException ignore) {

        }
    }

    public void testItShouldFindAnIsotopeWithAllProperties() {
        Isotope isotope = system.getIsotope("H", 1);

        assertEquals(1, isotope.getMassNumber());

        Measurement mass = isotope.getMass();

        assertNotNull(mass);
        assertEquals(1.0078250319, mass.getValue());
        assertEquals(0.00000000006, mass.getError());
        assertEquals("u", mass.getUnits());

        Measurement abundance = isotope.getAbundance();

        assertNotNull(abundance);
        assertEquals(0.999885, abundance.getValue());
        assertEquals(0.000070, abundance.getError());
        assertEquals("percent", abundance.getUnits());
    }

    public void testItShouldThrowWhenFindingValidSymbolWithInvalidIsotope() {
        try {
            system.getIsotope("C", 20);

            fail();
        }

        catch (IllegalArgumentException ignore) {

        }
    }
}