Created
June 12, 2011 20:47
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Ring fill generator for CDK
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package customgenerator; | |
import java.awt.Color; | |
import java.util.ArrayList; | |
import java.util.List; | |
import javax.vecmath.Point2d; | |
import javax.vecmath.Vector2d; | |
import org.openscience.cdk.geometry.GeometryTools; | |
import org.openscience.cdk.interfaces.IAtom; | |
import org.openscience.cdk.interfaces.IAtomContainer; | |
import org.openscience.cdk.interfaces.IRingSet; | |
import org.openscience.cdk.renderer.RendererModel; | |
import org.openscience.cdk.renderer.elements.ElementGroup; | |
import org.openscience.cdk.renderer.elements.IRenderingElement; | |
import org.openscience.cdk.renderer.elements.PathElement; | |
import org.openscience.cdk.renderer.generators.IGenerator; | |
import org.openscience.cdk.renderer.generators.IGeneratorParameter; | |
import org.openscience.cdk.ringsearch.SSSRFinder; | |
public class RingPlateGenerator implements IGenerator<IAtomContainer> { | |
@Override | |
public List<IGeneratorParameter<?>> getParameters() { | |
return new ArrayList<IGeneratorParameter<?>>(); | |
} | |
@Override | |
public IRenderingElement generate(IAtomContainer atomContainer, RendererModel model) { | |
ElementGroup ringPaths = new ElementGroup(); | |
SSSRFinder ringFinder = new SSSRFinder(atomContainer); | |
IRingSet ringSet = ringFinder.findSSSR(); | |
for (IAtomContainer ring : ringSet.atomContainers()) { | |
ringPaths.add(generateRing(ring)); | |
} | |
return ringPaths; | |
} | |
private PathElement generateRing(IAtomContainer atomContainer) { | |
Point2d center = GeometryTools.get2DCenter(atomContainer); | |
List<Point2d> points = new ArrayList<Point2d>(); | |
for (IAtom atom : atomContainer.atoms()) { | |
Point2d p = atom.getPoint2d(); | |
Vector2d v = new Vector2d(center); | |
v.sub(p); | |
v.scaleAdd(0.2, v, p); | |
points.add(new Point2d(v)); | |
} | |
return new PathElement(points, Color.DARK_GRAY); | |
} | |
} |
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