jchempaintabstractapplet.java

化学图形处理软件

/*
 *  Copyright (C) 2002-2007  The Jmol Development Team
 *
 *  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.
 *  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.cdk.applications.jchempaint.applet;

import java.awt.BorderLayout;
import java.awt.Color;
import java.awt.Dimension;
import java.awt.event.MouseAdapter;
import java.awt.event.MouseEvent;
import java.io.InputStreamReader;
import java.io.StringReader;
import java.io.StringWriter;
import java.net.URL;
import java.util.Calendar;
import java.util.Iterator;
import java.util.StringTokenizer;

import javax.swing.JApplet;
import javax.vecmath.Point2d;
import javax.vecmath.Vector2d;

import org.openscience.cdk.ChemModel;
import org.openscience.cdk.DefaultChemObjectBuilder;
import org.openscience.cdk.MoleculeSet;
import org.openscience.cdk.applications.jchempaint.InsertTextPanel;
import org.openscience.cdk.applications.jchempaint.JCPPropertyHandler;
import org.openscience.cdk.applications.jchempaint.JChemPaintModel;
import org.openscience.cdk.applications.jchempaint.JChemPaintPanel;
import org.openscience.cdk.applications.swing.JExternalFrame;
import org.openscience.cdk.geometry.GeometryTools;
import org.openscience.cdk.interfaces.IAtom;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.interfaces.IChemModel;
import org.openscience.cdk.interfaces.IMolecule;
import org.openscience.cdk.io.IChemObjectReader;
import org.openscience.cdk.io.MDLV2000Reader;
import org.openscience.cdk.io.MDLWriter;
import org.openscience.cdk.io.ReaderFactory;
import org.openscience.cdk.layout.HydrogenPlacer;
import org.openscience.cdk.layout.StructureDiagramGenerator;
import org.openscience.cdk.smiles.SmilesGenerator;
import org.openscience.cdk.smiles.SmilesParser;
import org.openscience.cdk.tools.HydrogenAdder;
import org.openscience.cdk.tools.manipulator.ChemModelManipulator;

/**
 * The
 * 
 * @cdk.module jchempaint.applet
 * @author dirk49
 * @cdk.created 22. April 2005
 */
public abstract class JChemPaintAbstractApplet extends JApplet {
	private JChemPaintPanel theJcpp = null;
	private JChemPaintModel theModel = null;
	//private String localeString = null;
	//private PropertyResourceBundle appletProperties = null;
	JExternalFrame jexf = null;

	private static String appletInfo = "JChemPaint Applet. See http://cdk.sourceforge.net "
			+ "for more information";

	private static String[][] paramInfo = {
			{ "background", "color", 	"Background color as integer" },
			{ "atomNumbersVisible", "true or false", "should atom numbers be shown"},
			{ "load", "url", "URL of the chemical data" },
			{ "compact", "true or false", "compact means elements shown as dots, no figures etc. (default false)"},
			{ "tooltips", "string like 'atomumber|test|atomnumber|text", "the texts will be used as tooltips for the respective atoms (leave out if none required"},
			{ "impliciths", "true or false", "the implicit hs will be added from start (default false)"},
			{ "spectrumRenderer", "string", "name of a spectrum applet (see subproject in NMRShiftDB) where peaks should be highlighted when hovering over atom"},
			{ "hightlightTable", "true or false", "if true peaks in a table will be highlighted when hovering over atom, ids are assumed to be tableid$atomnumber (default false)"},
			{ "smiles", "string", "a structure to load as smiles"},
			{ "scrollbars", "true or false", "if the molecule is too big to be displayed in normal size, shall scrollbars be used (default) or the molecule be resized - only for viewer applet"}
	};

	public String getAppletInfo() {
		return appletInfo;
	}

	public String[][] getParameterInfo() {
		return paramInfo;
	}

//	private String getValue(String propertyName, String defaultValue) {
//		String stringValue = getParameter(propertyName);
//		if (stringValue != null)
//			return stringValue;
//		if (appletProperties != null) {
//			try {
//				stringValue = appletProperties.getString(propertyName);
//				return stringValue;
//			} catch (MissingResourceException ex) {
//			}
//		}
//		return defaultValue;
//	}
//
//	private int getValue(String propertyName, int defaultValue) {
//		String stringValue = getValue(propertyName, null);
//		if (stringValue != null)
//			try {
//				return Integer.parseInt(stringValue);
//			} catch (NumberFormatException ex) {
//				logger.debug(propertyName + ":" + stringValue
//						+ " is not an integer");
//			}
//		return defaultValue;
//	}
//
//	private double getValue(String propertyName, double defaultValue) {
//		String stringValue = getValue(propertyName, null);
//		if (stringValue != null)
//			try {
//				return (new Double(stringValue)).doubleValue();
//			} catch (NumberFormatException ex) {
//				logger.debug(propertyName + ":" + stringValue
//						+ " is not a floating point number");
//			}
//		return defaultValue;
//	}

	public void initPanelAndModel(JChemPaintPanel jcpp) {
		getContentPane().removeAll();
		getContentPane().setLayout(new BorderLayout());
		try{
	    	theModel.setTitle("JCP Applet" /* getNewFrameName() */);
    		theModel.setAuthor(JCPPropertyHandler.getInstance().getJCPProperties().getProperty("General.UserName"));
    	}catch(NullPointerException ex){
    		//It seems we get an npe here sometimes. the line is not necessary
    	}
		// Package self = Package.getPackage("org.openscience.cdk.applications.jchempaint");
		// String version = self.getImplementationVersion();
		// model.setSoftware("JChemPaint " + version);
		theModel.setSoftware("JChemPaint " /*+  version */);
		theModel.setGendate((Calendar.getInstance()).getTime().toString());
		jcpp.setJChemPaintModel(theModel,new Dimension((int)this.getWidth()-100,(int)this.getHeight()-100));
		jcpp.registerModel(theModel);
		if(getParameter("detachable")!=null && getParameter("detachable").equals("true"))
			jcpp.addFilePopUpMenu();		
		if(getParameter("compact")!=null && getParameter("compact").equals("true")){
			theModel.getRendererModel().setIsCompact(true);
		}
		if(getParameter("impliciths")!=null && getParameter("impliciths").equals("false")){
			 theModel.getControllerModel().setAutoUpdateImplicitHydrogens(false);
			 theModel.getRendererModel().setShowImplicitHydrogens(false);
			 theModel.getRendererModel().setShowEndCarbons(false);
		}else{
			 theModel.getControllerModel().setAutoUpdateImplicitHydrogens(true);
			 theModel.getRendererModel().setShowImplicitHydrogens(true);
			 theModel.getRendererModel().setShowEndCarbons(true);
			 
			 HydrogenAdder hydrogenAdder = new HydrogenAdder("org.openscience.cdk.tools.ValencyChecker");
			 if(theModel.getChemModel()!=null && theModel.getChemModel().getMoleculeSet()!=null){
	        	java.util.Iterator mols = theModel.getChemModel().getMoleculeSet().molecules();
				while (mols.hasNext())
				{
					org.openscience.cdk.interfaces.IMolecule molecule = (IMolecule)mols.next();
					if (molecule != null)
						
					{
						try{
								hydrogenAdder.addImplicitHydrogensToSatisfyValency(molecule);
						}catch(Exception ex){
							//do nothing
						}
					}
				}
			 }
			 
		}
		if(getParameter("tooltips")!=null){
			StringTokenizer st=new StringTokenizer(getParameter("tooltips"),"|");
			IAtomContainer container = theModel.getChemModel().getBuilder().newAtomContainer();
        	Iterator containers = ChemModelManipulator.getAllAtomContainers(theModel.getChemModel()).iterator();
        	while (containers.hasNext()) {
        		container.add((IAtomContainer)containers.next());
        	}
			while(st.hasMoreTokens()){
				IAtom atom = container.getAtom(Integer.parseInt(st.nextToken())-1);
				theModel.getRendererModel().getToolTipTextMap().put(atom,st.nextToken());
			}
			theModel.getRendererModel().setShowTooltip(true);
		}
		if(theJcpp.getJChemPaintModel()!=null){
			jcpp.scaleAndCenterMolecule(theModel.getChemModel(),new Dimension((int)this.getSize().getWidth()-100,(int)this.getSize().getHeight()-100));
		if(theModel.getChemModel().getMoleculeSet()!=null){
	        int smallestX=Integer.MAX_VALUE;
	        int largestX=Integer.MIN_VALUE;
	        int smallestY=Integer.MAX_VALUE;
	        int largestY=Integer.MIN_VALUE;
	        for(int i=0;i<theModel.getChemModel().getMoleculeSet().getMoleculeCount();i++){
	          for(int k=0;k<theModel.getChemModel().getMoleculeSet().getMolecule(i).getAtomCount();k++){
	            if(((Point2d)theModel.getRendererModel().getRenderingCoordinate(theModel.getChemModel().getMoleculeSet().getMolecule(i).getAtom(k))).x<smallestX)
	              smallestX=(int)((Point2d)theModel.getRendererModel().getRenderingCoordinate(theModel.getChemModel().getMoleculeSet().getMolecule(i).getAtom(k))).x;
	            if(((Point2d)theModel.getRendererModel().getRenderingCoordinate(theModel.getChemModel().getMoleculeSet().getMolecule(i).getAtom(k))).x>largestX)
	              largestX=(int)((Point2d)theModel.getRendererModel().getRenderingCoordinate(theModel.getChemModel().getMoleculeSet().getMolecule(i).getAtom(k))).x;
	            if(((Point2d)theModel.getRendererModel().getRenderingCoordinate(theModel.getChemModel().getMoleculeSet().getMolecule(i).getAtom(k))).y<smallestY)
	              smallestY=(int)((Point2d)theModel.getRendererModel().getRenderingCoordinate(theModel.getChemModel().getMoleculeSet().getMolecule(i).getAtom(k))).y;
	            if(((Point2d)theModel.getRendererModel().getRenderingCoordinate(theModel.getChemModel().getMoleculeSet().getMolecule(i).getAtom(k))).y>largestY)
	              largestY=(int)((Point2d)theModel.getRendererModel().getRenderingCoordinate(theModel.getChemModel().getMoleculeSet().getMolecule(i).getAtom(k))).y;
	          }
	        }
	        if(!theModel.getRendererModel().getIsCompact()){
	        	if(jcpp.isShowscrollbars()){
			        int x=largestX-smallestX+30;
			        int y=largestY - smallestY+30;
			        if(x<300)
			          x=300;
			        if(y<300)
			          y=300;
			        theModel.getRendererModel().setBackgroundDimension(new Dimension(x,y));
	        	}
		        jcpp.scaleAndCenterMolecule(theModel.getChemModel(),theModel.getRendererModel().getBackgroundDimension());
	        }else{
	        	theModel.getRendererModel().setBackgroundDimension(new Dimension((int)(.9*this.getSize().getWidth()),(int)(.9*this.getSize().getHeight())));
	        	IAtomContainer atomContainer = theModel.getChemModel().getBuilder().newAtomContainer();
            	Iterator containers = ChemModelManipulator.getAllAtomContainers(theModel.getChemModel()).iterator();
            	while (containers.hasNext()) {
            		atomContainer.add((IAtomContainer)containers.next());
            	}
	    		GeometryTools.translateAllPositive(atomContainer,theModel.getRendererModel().getRenderingCoordinates());
	    		GeometryTools.scaleMolecule(atomContainer, theModel.getRendererModel().getBackgroundDimension(), 0.8,theModel.getRendererModel().getRenderingCoordinates());			
	    		GeometryTools.center(atomContainer, theModel.getRendererModel().getBackgroundDimension(),theModel.getRendererModel().getRenderingCoordinates());

	        }
	      }
	    }
		//embedded means that additional instances can't be created, which is
		// needed for applet as well
		jcpp.setEmbedded();
		getContentPane().add(jcpp, BorderLayout.CENTER);
	}

	// Code for both loadModel methods taken from JCPCDK applet