VirtualHydrogenCounterTest.java

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package com.chemhack.jsMolEditor.client.test;

import com.chemhack.jsMolEditor.client.model.VirtualHydrogenCounter;
import com.chemhack.jsMolEditor.client.model.Molecule;
import com.chemhack.jsMolEditor.client.model.Atom;
import com.chemhack.jsMolEditor.client.model.DefaultMolecule;
import com.google.gwt.junit.client.GWTTestCase;

/**
 * @author Richard L. Apodaca
 *         Duan Lian
 */
public class VirtualHydrogenCounterTest extends GWTTestCase {
    private VirtualHydrogenCounter counter = new VirtualHydrogenCounter();

    public String getModuleName() {
        return "com.chemhack.jsMolEditor.Editor";
    }


    public void testItShouldSayMethanolOxygenHasOneVirtualHydrogen() {
        Molecule molecule = new DefaultMolecule();
        Atom c = molecule.addAtom("C");
        Atom o = molecule.addAtom("O");

        molecule.connect(c, o, 1);

        assertEquals(1, counter.countVirtualHydrogens(o));
    }

    public void testItShouldSayHydrogenChlorideHasOneVirtualHydrogen() {
        Molecule molecule = new DefaultMolecule();
        Atom cl = molecule.addAtom("Cl");

        assertEquals(1, counter.countVirtualHydrogens(cl));
    }

    public void testItShoudSayMethylamineNitrogenHasTwoVirtualHydrogens() {
        Molecule molecule = new DefaultMolecule();
        Atom c = molecule.addAtom("C");
        Atom n = molecule.addAtom("N");

        molecule.connect(c, n, 1);

        assertEquals(2, counter.countVirtualHydrogens(n));
    }

    public void testItShouldSayEthaneCarbonHasThreeVirtualHydrogens() {
        Molecule molecule = new DefaultMolecule();
        Atom c1 = molecule.addAtom("C");
        Atom c2 = molecule.addAtom("C");

        molecule.connect(c1, c2, 1);

        assertEquals(3, counter.countVirtualHydrogens(c1));
    }

    public void testItShouldSayHydroxylSingletRadicalHasOneVirtualHydrogen() {
        Molecule molecule = new DefaultMolecule();
        Atom o = molecule.addAtom("O");

        o.setRadical(1);

        assertEquals(1, counter.countVirtualHydrogens(o));
    }

    public void testItShouldSayMethylamineSingletRadicalNitrogenHasOneVirtualHydrogen() {
        Molecule molecule = new DefaultMolecule();
        Atom c = molecule.addAtom("C");
        Atom n = molecule.addAtom("N");

        n.setRadical(1);
        molecule.connect(c, n, 1);

        assertEquals(1, counter.countVirtualHydrogens(n));
    }

    public void testItShouldSayEthylRadicalCarbonHasTwoHydrogens() {
        Molecule molecule = new DefaultMolecule();
        Atom c1 = molecule.addAtom("C");
        Atom c2 = molecule.addAtom("C");

        c2.setRadical(1);
        molecule.connect(c1, c2, 1);

        assertEquals(2, counter.countVirtualHydrogens(c2));
    }

    public void testItShouldSayMethylDoubletRadicalCarbonHasTwoHydrogens() {
        Molecule molecule = new DefaultMolecule();
        Atom c = molecule.addAtom("C");

        c.setRadical(2);

        assertEquals(2, counter.countVirtualHydrogens(c));
    }

    public void testItShouldSayChlorineRadicalHasNoHydrogens() {
        Molecule molecule = new DefaultMolecule();
        Atom cl = molecule.addAtom("Cl");

        cl.setRadical(1);

        assertEquals(0, counter.countVirtualHydrogens(cl));
    }

    public void testItShouldSayMethylamineAnionNitrogenHasOneHydrogen() {
        Molecule molecule = new DefaultMolecule();
        Atom c = molecule.addAtom("C");
        Atom n = molecule.addAtom("N");

        n.setCharge(-1);
        molecule.connect(c, n, 1);

        assertEquals(1, counter.countVirtualHydrogens(n));
    }

    public void testItShouldSayTempoOxygenAtomHasNoHydrogens() {
//    String TEMPO = "[NO NAME]\n  CHEMWRIT          2D\nCreated with ChemWriter - http://metamolecular.com/chemwriter\n 11 11  0  0  0  0  0  0  0  0  0 V2000\n    7.3600   -6.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2260   -7.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0921   -6.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0921   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2260   -5.1800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.3600   -5.800     0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.5921   -4.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.0921   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8600   -4.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3600   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2260   -4.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  1  0  0  0  0\n  2  3  1  0  0  0  0\n  3  4  1  0  0  0  0\n  4  5  1  0  0  0  0\n  5  6  1  0  0  0  0\n  6  1  1  0  0  0  0\n  4  7  1  0  0  0  0\n  4  8  1  0  0  0  0\n  6  9  1  0  0  0  0\n  6 10  1  0  0  0  0\n  5 11  1  0  0 \nM  RAD  1  11   1\nM  END";
//    Molecule tempo = MoleculeKit.readMolfile(TEMPO);
//
//    assertEquals("O", tempo.getAtom(10).getSymbol());
//    assertEquals(0, counter.countVirtualHydrogens(tempo.getAtom(10)));
    }
}