/*
* Copyright (C) 1997-2009 Christoph Steinbeck, Stefan Kuhn, Mark Rijnbeek
*
* Contact: cdk-jchempaint@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.
* All we ask is that proper credit is given for our work, which includes
* - but is not limited to - adding the above copyright notice to the beginning
* of your source code files, and to any copyright notice that you may distribute
* with programs based on this work.
*
* 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.jchempaint.action;
import java.awt.event.ActionEvent;
import javax.swing.JFrame;
import org.openscience.cdk.ChemModel;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.jchempaint.GT;
import org.openscience.jchempaint.dialog.TextViewDialog;
import org.openscience.jchempaint.dialog.WaitDialog;
import org.openscience.jchempaint.inchi.InChI;
import org.openscience.jchempaint.inchi.InChITool;
/**
* Creates InChI(s) from the current model, to be displayed to user
* in pop out window.
*
* @cdk.module jchempaint
* @author Mark Rijnbeek
*/
public class CreateInChIAction extends JCPAction {
private static final long serialVersionUID = -4886982931009753347L;
TextViewDialog dialog = null;
JFrame frame = null;
public void actionPerformed(ActionEvent e) {
logger.debug("Trying to create InChI: ", type);
WaitDialog.showDialog();
if (dialog == null) {
dialog = new TextViewDialog(frame, "InChI", null, false, 40, 2);
}
ChemModel model = (ChemModel) jcpPanel.getChemModel();
if (model.getReactionSet() != null
&& model.getReactionSet().getReactionCount() > 0) {
dialog.setMessage(
GT.get("Problem"),
GT.get("You have reactions in JCP. Reactions cannot be shown as InChI!"));
} else {
StringBuffer dialogText = new StringBuffer();
int i = 0;
String eol = System.getProperty("line.separator");
for (IAtomContainer container : model.getMoleculeSet()
.atomContainers()) {
if (model.getMoleculeSet().getAtomContainerCount() > 1) {
dialogText.append(GT.get("Structure") + " #" + (i + 1)
+ eol);
}
try {
InChI inchi = InChITool.generateInchi(container);
dialogText.append(inchi.getInChI() + eol);
dialogText.append(inchi.getAuxInfo()+ eol);
dialogText.append(inchi.getKey() + eol);
} catch (Exception cdke) {
dialogText.append(GT.get("InChI generation failed")
+ ": " + cdke.getMessage() + eol + eol);
}
i++;
}
dialog.setMessage(GT.get("InChI generation") + ":", dialogText
.toString());
}
WaitDialog.hideDialog();
dialog.setVisible(true);
}
}