/* $RCSfile$
* $Author$
* $Date$
* $Revision$
*
* Copyright (C) 2002-2007 The Chemistry Development Kit (CDK) project
*
* Contact: cdk-devel@lists.sf.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.inchi;
import org.openscience.cdk.ChemFile;
import org.openscience.cdk.ChemModel;
import org.openscience.cdk.ChemSequence;
import org.openscience.cdk.Molecule;
import org.openscience.cdk.MoleculeSet;
import org.openscience.cdk.tools.ILoggingTool;
import org.openscience.cdk.tools.LoggingToolFactory;
import org.xml.sax.Attributes;
import org.xml.sax.helpers.DefaultHandler;
/**
* SAX2 implementation for INChI XML fragment parsing.
*
* <p>The supported elements are: identifier, formula and
* connections. All other elements are not parsed (at this moment).
* This parser is written based on the INChI files in data/ichi
* for version 1.1Beta.
*
* <p>The returned ChemFile contains a ChemSequence in
* which the ChemModel represents the molecule.
*
* @cdk.module extra
* @cdk.githash
*
* @see org.openscience.cdk.io.INChIReader
*
* @cdk.require java1.4+
*/
public class INChIHandler extends DefaultHandler {
private static ILoggingTool logger =
LoggingToolFactory.createLoggingTool(INChIHandler.class);
private INChIContentProcessorTool inchiTool;
private ChemFile chemFile;
private ChemSequence chemSequence;
private ChemModel chemModel;
private MoleculeSet setOfMolecules;
private Molecule tautomer;
/** Used to store all chars between two tags */
private String currentChars;
/**
* Constructor for the IChIHandler.
**/
public INChIHandler() {
inchiTool = new INChIContentProcessorTool();
}
public void doctypeDecl(String name, String publicId, String systemId)
throws Exception {
logger.info("DocType root element: " + name);
logger.info("DocType root PUBLIC: " + publicId);
logger.info("DocType root SYSTEM: " + systemId);
}
public void startDocument() {
chemFile = new ChemFile();
chemSequence = new ChemSequence();
chemModel = new ChemModel();
setOfMolecules = new MoleculeSet();
}
public void endDocument() {
chemFile.addChemSequence(chemSequence);
}
public void endElement(String uri, String local, String raw) {
logger.debug("end element: ", raw);
if ("identifier".equals(local)) {
if (tautomer != null) {
// ok, add tautomer
setOfMolecules.addMolecule(tautomer);
chemModel.setMoleculeSet(setOfMolecules);
chemSequence.addChemModel(chemModel);
}
} else if ("formula".equals(local)) {
if (tautomer != null) {
logger.info("Parsing <formula> chars: ", currentChars);
tautomer = new Molecule(inchiTool.processFormula(
setOfMolecules.getBuilder().newAtomContainer(), currentChars
));
} else {
logger.warn("Cannot set atom info for empty tautomer");
}
} else if ("connections".equals(local)) {
if (tautomer != null) {
logger.info("Parsing <connections> chars: ", currentChars);
inchiTool.processConnections(currentChars, tautomer, -1);
} else {
logger.warn("Cannot set dbond info for empty tautomer");
}
} else {
// skip all other elements
}
}
/**
* Implementation of the startElement() procedure overwriting the
* DefaultHandler interface.
*
* @param uri the Universal Resource Identifier
* @param local the local name (without namespace part)
* @param raw the complete element name (with namespace part)
* @param atts the attributes of this element
*/
public void startElement(String uri, String local,
String raw, Attributes atts) {
currentChars = "";
logger.debug("startElement: ", raw);
logger.debug("uri: ", uri);
logger.debug("local: ", local);
logger.debug("raw: ", raw);
if ("INChI".equals(local)) {
// check version
for (int i = 0; i < atts.getLength(); i++) {
if (atts.getQName(i).equals("version"))
logger.info("INChI version: ", atts.getValue(i));
}
} else if ("structure".equals(local)) {
tautomer = new Molecule();
} else {
// skip all other elements
}
}
/**
* Implementation of the characters() procedure overwriting the
* DefaultHandler interface.
*
* @param ch characters to handle
*/
public void characters(char ch[], int start, int length) {
logger.debug("character data");
currentChars += new String(ch, start, length);
}
public ChemFile getChemFile() {
return chemFile;
}
}