zmatrixreadertest.java

来自「化学图形处理软件」· Java 代码 · 共 88 行

/* ZMatrixReaderTest.java
 * 
 * Autor: Stephan Michels
 * EMail: [e-mail]
 * Datum: 20.7.2001
 * 
 * Copyright (C) 2001-2007  The Chemistry Development Kit (CDK) project
 * 
 * Contact: [e-mail]
 * 
 * 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.test.io;

import java.io.FileReader;
import java.util.Iterator;

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

import org.openscience.cdk.ChemFile;
import org.openscience.cdk.ChemObject;
import org.openscience.cdk.graph.rebond.RebondTool;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.io.IChemObjectReader;
import org.openscience.cdk.io.ZMatrixReader;
import org.openscience.cdk.test.CDKTestCase;
import org.openscience.cdk.tools.manipulator.ChemModelManipulator;

/**
 * @cdk.module test-io
 */
public class ZMatrixReaderTest extends CDKTestCase {
    
    private String inFile;
    
    public ZMatrixReaderTest(String name) {
        super(name);
        inFile = "";
    }
    
    public void setInFile(String file) {
        this.inFile = file;
    }
    
    public static Test suite() {
        return new TestSuite(ZMatrixReaderTest.class);
    }

    public void testAccepts() {
    	ZMatrixReader reader = new ZMatrixReader();
    	assertTrue(reader.accepts(ChemFile.class));
    }

    // Do we have a ZMatrix test file??
    public void xtestFile() throws Exception {
    	IChemObjectReader reader;
    	System.out.println("Loading: " + inFile);
    	reader = new ZMatrixReader(new FileReader(inFile));
    	System.out.println("Expecting ZMatrix format...");

    	ChemFile chemFile = (ChemFile)reader.read((ChemObject)new ChemFile());

    	org.openscience.cdk.interfaces.IChemSequence chemSequence = chemFile.getChemSequence(0);
    	org.openscience.cdk.interfaces.IChemModel chemModel = chemSequence.getChemModel(0);
		RebondTool rebonder = new RebondTool(2.0, 0.5, 0.5);
    	Iterator containers = ChemModelManipulator.getAllAtomContainers(chemModel).iterator();
    	while (containers.hasNext()) {
    		IAtomContainer atomContainer = (IAtomContainer)containers.next();
    		rebonder.rebond(atomContainer);
    	}
	}
    
}