Ejemplo n.º 1
0
 @Test
 public void testCalculateMissingHydrogens_Aromatic() throws Exception {
   IAtomContainer pyrrole = MoleculeFactory.makePyrrole();
   IAtom n = pyrrole.getAtom(1);
   IRingSet rs = (new SSSRFinder(pyrrole)).findSSSR();
   IRing ring = (IRing) rs.getAtomContainer(0);
   for (int j = 0; j < ring.getBondCount(); j++) {
     ring.getBond(j).setFlag(CDKConstants.ISAROMATIC, true);
   }
   Assert.assertEquals(5, ring.getBondCount());
   Assert.assertEquals(1, satcheck.calculateNumberOfImplicitHydrogens(n, pyrrole));
 }
Ejemplo n.º 2
0
  /**
   * Place ring with user provided angles.
   *
   * @param ring the ring to place.
   * @param ringCenter center coordinates of the ring.
   * @param bondLength given bond length.
   * @param startAngles a map with start angles when drawing the ring.
   */
  public void placeRing(
      IRing ring, Point2d ringCenter, double bondLength, Map<Integer, Double> startAngles) {
    double radius = this.getNativeRingRadius(ring, bondLength);
    double addAngle = 2 * Math.PI / ring.getRingSize();

    IAtom startAtom = ring.getFirstAtom();
    Point2d p = new Point2d(ringCenter.x + radius, ringCenter.y);
    startAtom.setPoint2d(p);
    double startAngle = Math.PI * 0.5;

    /* Different ring sizes get different start angles to have
     * visually correct placement */
    int ringSize = ring.getRingSize();
    if (startAngles.get(ringSize) != null) startAngle = startAngles.get(ringSize);

    List<IBond> bonds = ring.getConnectedBondsList(startAtom);
    /*
     * Store all atoms to draw in consecutive order relative to the
     * chosen bond.
     */
    Vector<IAtom> atomsToDraw = new Vector<IAtom>();
    IAtom currentAtom = startAtom;
    IBond currentBond = (IBond) bonds.get(0);
    for (int i = 0; i < ring.getBondCount(); i++) {
      currentBond = ring.getNextBond(currentBond, currentAtom);
      currentAtom = currentBond.getConnectedAtom(currentAtom);
      atomsToDraw.addElement(currentAtom);
    }
    atomPlacer.populatePolygonCorners(atomsToDraw, ringCenter, startAngle, addAngle, radius);
  }
Ejemplo n.º 3
0
  /**
   * Generated coordinates for a given ring, which is connected to a spiro ring. The rings share
   * exactly one atom.
   *
   * @param ring The ring to be placed
   * @param sharedAtoms The atoms of this ring, also members of another ring, which are already
   *     placed
   * @param sharedAtomsCenter The geometric center of these atoms
   * @param ringCenterVector A vector pointing the the center of the new ring
   * @param bondLength The standard bondlength
   */
  public void placeSpiroRing(
      IRing ring,
      IAtomContainer sharedAtoms,
      Point2d sharedAtomsCenter,
      Vector2d ringCenterVector,
      double bondLength) {

    logger.debug("placeSpiroRing");
    double radius = getNativeRingRadius(ring, bondLength);
    Point2d ringCenter = new Point2d(sharedAtomsCenter);
    ringCenterVector.normalize();
    ringCenterVector.scale(radius);
    ringCenter.add(ringCenterVector);
    double addAngle = 2 * Math.PI / ring.getRingSize();

    IAtom startAtom = sharedAtoms.getAtom(0);

    // double centerX = ringCenter.x;
    // double centerY = ringCenter.y;

    // int direction = 1;

    IAtom currentAtom = startAtom;
    double startAngle =
        GeometryTools.getAngle(
            startAtom.getPoint2d().x - ringCenter.x, startAtom.getPoint2d().y - ringCenter.y);
    /*
     * Get one bond connected to the spiro bridge atom.
     * It doesn't matter in which direction we draw.
     */
    java.util.List bonds = ring.getConnectedBondsList(startAtom);

    IBond currentBond = (IBond) bonds.get(0);

    Vector atomsToDraw = new Vector();
    /*
     * Store all atoms to draw in consequtive order relative to the
     * chosen bond.
     */
    for (int i = 0; i < ring.getBondCount(); i++) {
      currentBond = ring.getNextBond(currentBond, currentAtom);
      currentAtom = currentBond.getConnectedAtom(currentAtom);
      atomsToDraw.addElement(currentAtom);
    }
    logger.debug("currentAtom  " + currentAtom);
    logger.debug("startAtom  " + startAtom);

    atomPlacer.populatePolygonCorners(atomsToDraw, ringCenter, startAngle, addAngle, radius);
  }
Ejemplo n.º 4
0
  /**
   * Generated coordinates for a given ring, which is fused to another ring. The rings share exactly
   * one bond.
   *
   * @param ring The ring to be placed
   * @param sharedAtoms The atoms of this ring, also members of another ring, which are already
   *     placed
   * @param sharedAtomsCenter The geometric center of these atoms
   * @param ringCenterVector A vector pointing the the center of the new ring
   * @param bondLength The standard bondlength
   */
  public void placeFusedRing(
      IRing ring,
      IAtomContainer sharedAtoms,
      Point2d sharedAtomsCenter,
      Vector2d ringCenterVector,
      double bondLength) {
    logger.debug("RingPlacer.placeFusedRing() start");
    Point2d ringCenter = new Point2d(sharedAtomsCenter);
    double radius = getNativeRingRadius(ring, bondLength);
    double newRingPerpendicular = Math.sqrt(Math.pow(radius, 2) - Math.pow(bondLength / 2, 2));
    ringCenterVector.normalize();
    logger.debug("placeFusedRing->: ringCenterVector.length()" + ringCenterVector.length());
    ringCenterVector.scale(newRingPerpendicular);
    ringCenter.add(ringCenterVector);

    IAtom bondAtom1 = sharedAtoms.getAtom(0);
    IAtom bondAtom2 = sharedAtoms.getAtom(1);

    Vector2d bondAtom1Vector = new Vector2d(bondAtom1.getPoint2d());
    Vector2d bondAtom2Vector = new Vector2d(bondAtom2.getPoint2d());
    Vector2d originRingCenterVector = new Vector2d(ringCenter);

    bondAtom1Vector.sub(originRingCenterVector);
    bondAtom2Vector.sub(originRingCenterVector);

    double occupiedAngle = bondAtom1Vector.angle(bondAtom2Vector);

    double remainingAngle = (2 * Math.PI) - occupiedAngle;
    double addAngle = remainingAngle / (ring.getRingSize() - 1);

    logger.debug("placeFusedRing->occupiedAngle: " + Math.toDegrees(occupiedAngle));
    logger.debug("placeFusedRing->remainingAngle: " + Math.toDegrees(remainingAngle));
    logger.debug("placeFusedRing->addAngle: " + Math.toDegrees(addAngle));

    IAtom startAtom;

    double centerX = ringCenter.x;
    double centerY = ringCenter.y;

    double xDiff = bondAtom1.getPoint2d().x - bondAtom2.getPoint2d().x;
    double yDiff = bondAtom1.getPoint2d().y - bondAtom2.getPoint2d().y;

    double startAngle;
    ;

    int direction = 1;
    // if bond is vertical
    if (xDiff == 0) {
      logger.debug("placeFusedRing->Bond is vertical");
      // starts with the lower Atom
      if (bondAtom1.getPoint2d().y > bondAtom2.getPoint2d().y) {
        startAtom = bondAtom1;
      } else {
        startAtom = bondAtom2;
      }

      // changes the drawing direction
      if (centerX < bondAtom1.getPoint2d().x) {
        direction = 1;
      } else {
        direction = -1;
      }
    }

    // if bond is not vertical
    else {
      // starts with the left Atom
      if (bondAtom1.getPoint2d().x > bondAtom2.getPoint2d().x) {
        startAtom = bondAtom1;
      } else {
        startAtom = bondAtom2;
      }

      // changes the drawing direction
      if (centerY - bondAtom1.getPoint2d().y
          > (centerX - bondAtom1.getPoint2d().x) * yDiff / xDiff) {
        direction = 1;
      } else {
        direction = -1;
      }
    }
    startAngle =
        GeometryTools.getAngle(
            startAtom.getPoint2d().x - ringCenter.x, startAtom.getPoint2d().y - ringCenter.y);

    IAtom currentAtom = startAtom;
    // determine first bond in Ring
    //        int k = 0;
    //        for (k = 0; k < ring.getElectronContainerCount(); k++) {
    //            if (ring.getElectronContainer(k) instanceof IBond) break;
    //        }
    IBond currentBond = sharedAtoms.getBond(0);
    Vector atomsToDraw = new Vector();
    for (int i = 0; i < ring.getBondCount() - 2; i++) {
      currentBond = ring.getNextBond(currentBond, currentAtom);
      currentAtom = currentBond.getConnectedAtom(currentAtom);
      atomsToDraw.addElement(currentAtom);
    }
    addAngle = addAngle * direction;
    try {
      logger.debug("placeFusedRing->startAngle: " + Math.toDegrees(startAngle));
      logger.debug("placeFusedRing->addAngle: " + Math.toDegrees(addAngle));
      logger.debug("placeFusedRing->startAtom is: " + (molecule.getAtomNumber(startAtom) + 1));
      logger.debug("AtomsToDraw: " + atomPlacer.listNumbers(molecule, atomsToDraw));
    } catch (Exception exc) {
      logger.debug("Caught an exception while logging in RingPlacer");
    }
    atomPlacer.populatePolygonCorners(atomsToDraw, ringCenter, startAngle, addAngle, radius);
  }