public static IAtomContainer getMoleculeWithCoordinates(IAtomContainer molecule)
throws Exception {
StructureDiagramGenerator sdg = new StructureDiagramGenerator();
sdg.setMolecule((IMolecule) molecule);
sdg.generateCoordinates();
return sdg.getMolecule();
}
/*
* Creates a structure image based on a MOL string. The image rendering is
* done with CDK.
*/
public final Image getImage4MOL(IAtomContainer molAC) throws Exception {
// creates CDK Molecule object and get the renderer
// Molecule mol = prepareMolecule(molfile);
IMolecule molSource = new Molecule(molAC);
StructureDiagramGenerator sdg = new StructureDiagramGenerator();
sdg.setMolecule(molSource);
sdg.generateCoordinates();
IMolecule mol = sdg.getMolecule();
Java2DRenderer renderer = prepareRenderer(mol);
BufferedImage bimage = null;
try {
// paint molecule to java.awt.BufferedImage
bimage = new BufferedImage(vRenderSizeX, vRenderSizeY, BufferedImage.TYPE_BYTE_INDEXED);
Graphics2D g = bimage.createGraphics();
g.setBackground(Color.WHITE);
g.setColor(Color.WHITE);
g.fillRect(0, 0, vRenderSizeX, vRenderSizeY);
renderer.paintMolecule(mol, g, new Rectangle(0, 0, vRenderSizeX, vRenderSizeY));
} catch (Exception e) {
e.printStackTrace();
throw new Exception("Rendering of structure(s) failed");
}
return bimage;
}
/*
* Creates a structure PDF based on a MOL string
*/
public final void writeMOL2PDFFile(IMolecule molSource, File epsFile) throws Exception {
// creates CDK Molecule object and get the renderer
// Molecule mol = prepareMolecule(MOLString);
StructureDiagramGenerator sdg = new StructureDiagramGenerator();
sdg.setMolecule(molSource);
sdg.generateCoordinates();
IMolecule mol = sdg.getMolecule();
Java2DRenderer renderer = prepareRenderer(mol);
try {
// paint molecule to java.awt.BufferedImage
VectorGraphics vg = new PDFGraphics2D(epsFile, new Dimension(vRenderSizeX, vRenderSizeY));
Properties p = new Properties();
p.setProperty("PageSize", "A5");
vg.setProperties(p);
vg.startExport();
renderer.paintMolecule(mol, vg, new Rectangle(vRenderSizeX, vRenderSizeY));
vg.endExport();
} catch (Exception e) {
e.printStackTrace();
throw new Exception("PDF rendering of structure(s) failed");
}
}
/**
* Automatically generate coordinates if a user has provided a molecule without them.
*
* @param container a molecule
* @return if coordinates needed to be generated
* @throws CDKException coordinates could not be generated
*/
private boolean ensure2dLayout(IAtomContainer container) throws CDKException {
if (!GeometryUtil.has2DCoordinates(container)) {
StructureDiagramGenerator sdg = new StructureDiagramGenerator();
sdg.generateCoordinates(container);
return true;
}
return false;
}
private void atomLayout(IAtomContainer atomContainer) {
IMolecule mol = atomContainer.getBuilder().newInstance(IMolecule.class, atomContainer);
sdg.setMolecule(mol, false);
try {
sdg.generateCoordinates();
} catch (Exception e) {
e.printStackTrace();
}
}
private void display(IAtomContainer molecule) {
StructureDiagramGenerator sdg = new StructureDiagramGenerator();
try {
sdg.setMolecule((IAtomContainer) molecule.clone());
sdg.generateCoordinates(new Vector2d(0, 1));
} catch (Exception exc) {
System.out.println("*** Exit due to an unexpected error during coordinate generation ***");
exc.printStackTrace();
}
}
/**
* Helper method to generate 2d coordinates when JChempaint loads a molecule
* without 2D coordinates. Typically happens for SMILES strings.
*
* @param molecules
* @throws Exception
*/
private static void generate2dCoordinates(
final List<IAtomContainer> molecules) {
final StructureDiagramGenerator sdg = new StructureDiagramGenerator();
for (int atIdx = 0; atIdx < molecules.size(); atIdx++) {
final IAtomContainer mol = molecules.get(atIdx);
sdg.setMolecule(mol.getBuilder().newInstance(IAtomContainer.class,
mol));
try {
sdg.generateCoordinates();
} catch (final Exception e) {
e.printStackTrace();
}
final IAtomContainer ac = sdg.getMolecule();
for (int i = 0; i < ac.getAtomCount(); i++) {
mol.getAtom(i).setPoint2d(ac.getAtom(i).getPoint2d());
}
}
}
public static void main(final String[] args) {
// String mf;
// String molfile;
try {
// BufferedReader reader = new BufferedReader(new FileReader("renderTest.mol"));
// StringBuffer sbuff = new StringBuffer();
// String line;
//
// while ( (line = reader.readLine()) != null ) {
// sbuff.append(line + "\n");
// }
// reader.close();
// molfile = sbuff.toString();
// System.out.println(molfile);
// the graph
SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
PubChemWebService pw = new PubChemWebService();
String PCID = "1148";
IAtomContainer container = pw.getSingleMol(PCID);
container = AtomContainerManipulator.removeHydrogens(container);
// IAtomContainer container = sp.parseSmiles("OC1C(O)=COC(CO)C1(O)");
// Render.Draw(container, "test");
IMolecule test = new Molecule(container);
StructureDiagramGenerator sdg = new StructureDiagramGenerator();
sdg.setMolecule(test);
sdg.generateCoordinates();
IMolecule mol = sdg.getMolecule();
// adds implicit H atoms to molecule
// CDKAtomTypeMatcher matcher = CDKAtomTypeMatcher.getInstance(mol.getBuilder());
// for (IAtom atom : mol.atoms()) {
// IAtomType type = matcher.findMatchingAtomType(mol, atom);
// AtomTypeManipulator.configure(atom, type);
// }
//
// CDKHydrogenAdder adder = CDKHydrogenAdder.getInstance(mol.getBuilder());
// adder.addImplicitHydrogens(mol);
// AtomContainerManipulator.convertImplicitToExplicitHydrogens(mol);
// detects aromaticity; used to display aromatic ring systems correctly
CDKHueckelAromaticityDetector.detectAromaticity(mol);
Render.Draw(mol, "test");
DisplayStructureVector test12 =
new DisplayStructureVector(200, 200, "/home/swolf/", true, true);
// test12.writeMOL2PNGFile(mol, "test_cdk12.png");
// test12.writeMOL2PDFFile(mol, new File("/home/swolf/test_cdk12.pdf"));
test12.writeMOL2SVGFile(mol, new File("/home/swolf/" + PCID + ".svg"));
// ChemRenderer crender = new ChemRenderer();
// crender.writeMOL2PNGFile(mol, new File("/home/swolf/test_new.png"));
// crender.writeMOL2EPSFile(mol, new File("/home/swolf/test_new.eps"));
// crender.writeMOL2PDFFile(mol, new File("/home/swolf/test_new.pdf"));
// crender.writeMOL2SVGFile(molfile,new File("Output.svg"));
} catch (Exception e) {
System.out.println("Error: " + e.getMessage() + ".");
e.printStackTrace();
}
}
/**
* Inserts a molecule into the current set, usually from Combobox or Insert
* field, with possible shifting of the existing set.
*
* @param chemPaintPanel
* @param molecule
* @param generateCoordinates
* @param shiftPanel
* @throws CDKException
*/
public static void generateModel(
final AbstractJChemPaintPanel chemPaintPanel,
IAtomContainer molecule, final boolean generateCoordinates,
final boolean shiftPasted) throws CDKException {
if (molecule == null) {
return;
}
final IChemModel chemModel = chemPaintPanel.getChemModel();
IAtomContainerSet moleculeSet = chemModel.getMoleculeSet();
if (moleculeSet == null) {
moleculeSet = new AtomContainerSet();
}
// On copy & paste on top of an existing drawn structure, prevent the
// pasted section to be drawn exactly on top or to far away from the
// original by shifting it to a fixed position next to it.
if (shiftPasted) {
double maxXCurr = Double.NEGATIVE_INFINITY;
double minXPaste = Double.POSITIVE_INFINITY;
for (final IAtomContainer atc : moleculeSet.atomContainers()) {
// Detect the right border of the current structure..
for (final IAtom atom : atc.atoms()) {
if (atom.getPoint2d().x > maxXCurr) {
maxXCurr = atom.getPoint2d().x;
}
}
// Detect the left border of the pasted structure..
for (final IAtom atom : molecule.atoms()) {
if (atom.getPoint2d().x < minXPaste) {
minXPaste = atom.getPoint2d().x;
}
}
}
if (maxXCurr != Double.NEGATIVE_INFINITY
&& minXPaste != Double.POSITIVE_INFINITY) {
// Shift the pasted structure to be nicely next to the existing
// one.
final int MARGIN = 1;
final double SHIFT = maxXCurr - minXPaste;
for (final IAtom atom : molecule.atoms()) {
atom.setPoint2d(new Point2d(atom.getPoint2d().x + MARGIN
+ SHIFT, atom.getPoint2d().y));
}
}
}
if (generateCoordinates) {
// now generate 2D coordinates
final StructureDiagramGenerator sdg = new StructureDiagramGenerator();
sdg.setTemplateHandler(new TemplateHandler(moleculeSet.getBuilder()));
try {
sdg.setMolecule(molecule);
sdg.generateCoordinates(new Vector2d(0, 1));
molecule = sdg.getMolecule();
} catch (final Exception exc) {
JOptionPane.showMessageDialog(chemPaintPanel,
GT._("Structure could not be generated"));
throw new CDKException("Cannot depict structure");
}
}
if (moleculeSet.getAtomContainer(0).getAtomCount() == 0) {
moleculeSet.getAtomContainer(0).add(molecule);
} else {
moleculeSet.addAtomContainer(molecule);
}
final IUndoRedoFactory undoRedoFactory = chemPaintPanel.get2DHub()
.getUndoRedoFactory();
final UndoRedoHandler undoRedoHandler = chemPaintPanel.get2DHub()
.getUndoRedoHandler();
if (undoRedoFactory != null) {
final IUndoRedoable undoredo = undoRedoFactory
.getAddAtomsAndBondsEdit(chemPaintPanel.get2DHub()
.getIChemModel(), molecule, null, "Paste",
chemPaintPanel.get2DHub());
undoRedoHandler.postEdit(undoredo);
}
chemPaintPanel.getChemModel().setMoleculeSet(moleculeSet);
chemPaintPanel.updateUndoRedoControls();
chemPaintPanel.get2DHub().updateView();
}
/*
* this is a test contributed by mario baseda / see bug #1610997
* @cdk.bug 1610997
*/
@Test
public void testModel3D_bug_1610997() throws Exception {
Assume.assumeTrue(runSlowTests());
boolean notCalculatedResults = false;
List inputList = new ArrayList();
////////////////////////////////////////////////////////////////////////////////////////////
// generate the input molecules. This are molecules without x, y, z coordinats
String[] smiles =
new String[] {
"CC",
"OCC",
"O(C)CCC",
"c1ccccc1",
"C(=C)=C",
"OCC=CCc1ccccc1(C=C)",
"O(CC=C)CCN",
"CCCCCCCCCCCCCCC",
"OCC=CCO",
"NCCCCN"
};
SmilesParser sp = new SmilesParser(NoNotificationChemObjectBuilder.getInstance());
IAtomContainer[] atomContainer = new IAtomContainer[smiles.length];
for (int i = 0; i < smiles.length; i++) {
atomContainer[i] = sp.parseSmiles(smiles[i]);
inputList.add(atomContainer[i]);
}
System.out.println(inputList.size());
///////////////////////////////////////////////////////////////////////////////////////////
// Generate 2D coordinats for the input molecules with the Structure Diagram Generator
StructureDiagramGenerator str;
List resultList = new ArrayList();
for (Iterator iter = inputList.iterator(); iter.hasNext(); ) {
IAtomContainer molecules = (IAtomContainer) iter.next();
str = new StructureDiagramGenerator();
str.setMolecule((IMolecule) molecules);
str.generateCoordinates();
resultList.add(str.getMolecule());
}
inputList = resultList;
/////////////////////////////////////////////////////////////////////////////////////////////
// Delete x and y coordinats
for (Iterator iter = inputList.iterator(); iter.hasNext(); ) {
IAtomContainer molecules = (IAtomContainer) iter.next();
for (Iterator atom = molecules.atoms().iterator(); atom.hasNext(); ) {
Atom last = (Atom) atom.next();
last.setPoint2d(null);
}
}
////////////////////////////////////////////////////////////////////////////////////////////////////
// Test for the method Model3DBuildersWithMM2ForceField
ModelBuilder3D mb3d = ModelBuilder3D.getInstance();
for (Iterator iter = inputList.iterator(); iter.hasNext(); ) {
IAtomContainer molecules = (IAtomContainer) iter.next();
IMolecule mol = molecules.getBuilder().newInstance(IMolecule.class, molecules);
mol = mb3d.generate3DCoordinates(mol, false);
System.out.println("Calculation done");
}
for (Iterator iter = inputList.iterator(); iter.hasNext(); ) {
IAtomContainer molecule = (IAtomContainer) iter.next();
checkAverageBondLength(molecule);
for (Iterator atom = molecule.atoms().iterator(); atom.hasNext(); ) {
Atom last = (Atom) atom.next();
if (last.getPoint3d() == null) notCalculatedResults = true;
}
}
Assert.assertFalse(notCalculatedResults);
}
/**
* Automatically generate coordinates if a user has provided reaction without them.
*
* @param rxn reaction
* @throws CDKException coordinates could not be generated
*/
private void ensure2dLayout(IReaction rxn) throws CDKException {
StructureDiagramGenerator sdg = new StructureDiagramGenerator();
sdg.setAlignMappedReaction(alignMappedReactions);
sdg.generateCoordinates(rxn);
}
