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VABCVolumeTest.java
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VABCVolumeTest.java
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/* Copyright (C) 2011 Egon Willighagen <egonw@users.sf.net>
*
* Contact: cdk-devel@lists.sourceforge.net
*
* This program is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU Lesser General Public License for more details.
*
* You should have received a copy of the GNU Lesser General Public License
* along with this program; if not, write to the Free Software
* Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA.
*/
package org.openscience.cdk.geometry.volume;
import junit.framework.Assert;
import org.junit.BeforeClass;
import org.junit.Test;
import org.openscience.cdk.exception.InvalidSmilesException;
import org.openscience.cdk.interfaces.IMolecule;
import org.openscience.cdk.nonotify.NoNotificationChemObjectBuilder;
import org.openscience.cdk.smiles.SmilesParser;
public class VABCVolumeTest {
private static SmilesParser smilesParser;
@BeforeClass
public static void setup() {
smilesParser = new SmilesParser(
NoNotificationChemObjectBuilder.getInstance()
);
}
/**
* Test from Table 1 from {@cdk.cite Zhao2003}.
*/
@Test
public void testMethane() throws InvalidSmilesException {
IMolecule methane = smilesParser.parseSmiles("C");
double volume = VABCVolume.calculate(methane);
Assert.assertEquals(25.83, volume, 0.01);
}
}