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AtomSymmetryClassGenerator.java
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AtomSymmetryClassGenerator.java
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package app;
import java.awt.Color;
import java.util.ArrayList;
import java.util.HashMap;
import java.util.List;
import java.util.Map;
import javax.vecmath.Point2d;
import org.openscience.cdk.interfaces.IAtom;
import org.openscience.cdk.interfaces.IAtomContainer;
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.OvalElement;
import org.openscience.cdk.renderer.generators.IAtomContainerGenerator;
import org.openscience.cdk.renderer.generators.IGeneratorParameter;
import org.openscience.cdk.signature.Orbit;
public class AtomSymmetryClassGenerator implements IAtomContainerGenerator {
private Map<Orbit, Color> orbitColorMap;
public AtomSymmetryClassGenerator() {
orbitColorMap = new HashMap<Orbit, Color>();
}
public void setOrbits(List<Orbit> orbits) {
orbitColorMap.clear();
int i = 0;
for (Orbit o : orbits) {
orbitColorMap.put(o, getColorForIndex(i));
i++;
}
}
public Color getColorForIndex(int i) {
switch (i) {
case 0: return Color.RED;
case 1: return Color.ORANGE;
case 2: return Color.YELLOW;
case 3: return Color.GREEN;
case 4: return Color.BLUE;
case 5: return Color.MAGENTA;
default: return Color.BLACK;
}
}
public IRenderingElement generate(IAtomContainer atomContainer,
RendererModel model) {
ElementGroup elements = new ElementGroup();
for (Orbit o : orbitColorMap.keySet()) {
Color color = orbitColorMap.get(o);
System.out.println("setting color " + color);
for (int i : o) {
IAtom a = atomContainer.getAtom(i);
Point2d p = a.getPoint2d();
elements.add(new OvalElement(p.x, p.y, 0.25, color));
}
}
return elements;
}
public List<IGeneratorParameter<?>> getParameters() {
return new ArrayList<IGeneratorParameter<?>>();
}
}