/* $RCSfile$
* $Author$
* $Date$
* $Revision$
*
* Copyright (C) 2004-2007 The Chemistry Development Kit (CDK) project
*
* Contact: cdk-devel@lists.sourceforge.net
*
* This library 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 library 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 library; if not, write to the Free Software
* Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA.
*/
package org.openscience.cdk.io;
import java.io.BufferedWriter;
import java.io.IOException;
import java.io.OutputStream;
import java.io.OutputStreamWriter;
import java.io.StringWriter;
import java.io.Writer;
import java.util.Iterator;
import javax.vecmath.Point3d;
import org.openscience.cdk.CDKConstants;
import org.openscience.cdk.annotations.TestClass;
import org.openscience.cdk.annotations.TestMethod;
import org.openscience.cdk.exception.CDKException;
import org.openscience.cdk.interfaces.IAtom;
import org.openscience.cdk.interfaces.IBond;
import org.openscience.cdk.interfaces.IChemObject;
import org.openscience.cdk.interfaces.IMolecule;
import org.openscience.cdk.interfaces.IMoleculeSet;
import org.openscience.cdk.io.formats.HINFormat;
import org.openscience.cdk.io.formats.IResourceFormat;
import org.openscience.cdk.tools.LoggingToolFactory;
/**
* Writer that outputs in the HIN format.
*
* @author Rajarshi Guha <rajarshi@presidency.com>
* @cdk.module io
* @cdk.githash
* @cdk.created 2004-01-27
*/
@TestClass("org.openscience.cdk.io.HINWriterTest")
public class HINWriter extends DefaultChemObjectWriter {
private BufferedWriter writer;
/**
* Constructor.
*
* @param out the stream to write the HIN file to.
*/
public HINWriter(Writer out) {
try {
if (out instanceof BufferedWriter) {
writer = (BufferedWriter) out;
} else {
writer = new BufferedWriter(out);
}
} catch (Exception exc) {
LoggingToolFactory.createLoggingTool(HINWriter.class)
.debug(exc.toString());
}
}
public HINWriter(OutputStream output) {
this(new OutputStreamWriter(output));
}
public HINWriter() {
this(new StringWriter());
}
@TestMethod("testGetFormat")
public IResourceFormat getFormat() {
return HINFormat.getInstance();
}
public void setWriter(Writer out) throws CDKException {
if (out instanceof BufferedWriter) {
writer = (BufferedWriter) out;
} else {
writer = new BufferedWriter(out);
}
}
public void setWriter(OutputStream output) throws CDKException {
setWriter(new OutputStreamWriter(output));
}
/**
* Flushes the output and closes this object.
*/
@TestMethod("testClose")
public void close() throws IOException {
writer.close();
}
@TestMethod("testAccepts")
public boolean accepts(Class classObject) {
Class[] interfaces = classObject.getInterfaces();
for (int i = 0; i < interfaces.length; i++) {
if (IMolecule.class.equals(interfaces[i])) return true;
if (IMoleculeSet.class.equals(interfaces[i])) return true;
}
return false;
}
public void write(IChemObject object) throws CDKException {
if (object instanceof IMolecule) {
try {
IMoleculeSet som = object.getBuilder().newMoleculeSet();
som.addMolecule((IMolecule) object);
writeMolecule(som);
} catch (Exception ex) {
throw new CDKException("Error while writing HIN file: " + ex.getMessage(), ex);
}
} else if (object instanceof IMoleculeSet) {
try {
writeMolecule((IMoleculeSet) object);
} catch (IOException ex) {
//
}
} else {
throw new CDKException("HINWriter only supports output of Molecule or SetOfMolecule classes.");
}
}
/**
* writes all the molecules supplied in a MoleculeSet class to
* a single HIN file. You can also supply a single Molecule object
* as well
*
* @param som the set of molecules to write
*/
private void writeMolecule(IMoleculeSet som) throws IOException {
//int na = 0;
//String info = "";
String sym;
double chrg;
//boolean writecharge = true;
for (int molnum = 0; molnum < som.getMoleculeCount(); molnum++) {
IMolecule mol = som.getMolecule(molnum);
try {
String molname = "mol " + (molnum + 1) + " " + mol.getProperty(CDKConstants.TITLE);
writer.write(molname, 0, molname.length());
writer.newLine();
// Loop through the atoms and write them out:
java.util.Iterator atoms = mol.atoms().iterator();
int i = 0;
while (atoms.hasNext()) {
IAtom atom = (IAtom)atoms.next();
String line = "atom ";
sym = atom.getSymbol();
chrg = atom.getCharge();
Point3d point = atom.getPoint3d();
line = line + Integer.toString(i + 1) + " - " + sym + " ** - " +
Double.toString(chrg) + " " +
Double.toString(point.x) + " " +
Double.toString(point.y) + " " +
Double.toString(point.z) + " ";
String buf = "";
int ncon = 0;
Iterator bonds = mol.bonds().iterator();
while (bonds.hasNext()) {
IBond bond = (IBond)bonds.next();
if (bond.contains(atom)) {
// current atom is in the bond so lets get the connected atom
IAtom connectedAtom = bond.getConnectedAtom(atom);
IBond.Order bondOrder = bond.getOrder();
int serial;
String bondType = "";
// get the serial no for this atom
serial = mol.getAtomNumber(connectedAtom);
if (bondOrder == IBond.Order.SINGLE) bondType = "s";
else if (bondOrder == IBond.Order.DOUBLE) bondType = "d";
else if (bondOrder == IBond.Order.TRIPLE) bondType = "t";
else if (bond.getFlag(CDKConstants.ISAROMATIC)) bondType = "a";
buf = buf + Integer.toString(serial + 1) + " " + bondType + " ";
ncon++;
}
}
line = line + " " + Integer.toString(ncon) + " " + buf;
writer.write(line, 0, line.length());
writer.newLine();
i++;
}
String buf = "endmol " + (molnum + 1);
writer.write(buf, 0, buf.length());
writer.newLine();
} catch (IOException e) {
throw e;
}
}
}
}