Пример #1
0
  /**
   * creates a virtual C-beta atom. this might be needed when working with GLY
   *
   * <p>thanks to Peter Lackner for a python template of this method.
   *
   * @param amino the amino acid for which a "virtual" CB atom should be calculated
   * @return a "virtual" CB atom
   * @throws StructureException
   */
  public static final Atom createVirtualCBAtom(AminoAcid amino) throws StructureException {

    AminoAcid ala = StandardAminoAcid.getAminoAcid("ALA");
    Atom aN = ala.getN();
    Atom aCA = ala.getCA();
    Atom aC = ala.getC();
    Atom aCB = ala.getCB();

    Atom[] arr1 = new Atom[3];
    arr1[0] = aN;
    arr1[1] = aCA;
    arr1[2] = aC;

    Atom[] arr2 = new Atom[3];
    arr2[0] = amino.getN();
    arr2[1] = amino.getCA();
    arr2[2] = amino.getC();

    // ok now we got the two arrays, do a SVD:

    SVDSuperimposer svd = new SVDSuperimposer(arr2, arr1);

    Matrix rotMatrix = svd.getRotation();
    Atom tranMatrix = svd.getTranslation();

    Calc.rotate(aCB, rotMatrix);

    Atom virtualCB = Calc.add(aCB, tranMatrix);
    virtualCB.setName("CB");
    virtualCB.setFullName(" CB ");

    return virtualCB;
  }
Пример #2
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 public Axis(RotationAxis rot) {
   theta = (float) rot.getAngle();
   x = (float) rot.getRotationAxis().getX();
   y = (float) rot.getRotationAxis().getY();
   z = (float) rot.getRotationAxis().getZ();
   screw = (float) (Calc.amount(rot.getScrewTranslation()) / Calc.amount(rot.getRotationAxis()));
   orthogonal =
       (float) (Calc.amount(rot.getOtherTranslation()) / Calc.amount(rot.getRotationAxis()));
 }
Пример #3
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 /**
  * Rotate a structure.
  *
  * @param structure a Structure object
  * @param rotationmatrix an array (3x3) of double representing the rotation matrix.
  * @throws StructureException ...
  */
 public static final void rotate(Structure structure, double[][] rotationmatrix)
     throws StructureException {
   double[][] m = rotationmatrix;
   if (m.length != 3) {
     throw new StructureException("matrix does not have size 3x3 !");
   }
   AtomIterator iter = new AtomIterator(structure);
   while (iter.hasNext()) {
     Atom atom = (Atom) iter.next();
     Calc.rotate(atom, rotationmatrix);
   }
 }
Пример #4
0
    @Override
    public double calculate(
        MultipleAlignment reference,
        AFPChain align,
        Atom[] ca1,
        Atom[] ca2,
        Map<String, Object> metaData) {
      try {

        List<Atom[]> structures = new ArrayList<Atom[]>(2);
        structures.add(ca1);
        structures.add(ca2);
        int[][] optAln = reference.getAlignmentMatrix(structures);

        // Create new arrays for the subset of atoms in the alignment.
        Atom[] ca1aligned = new Atom[reference.size()];
        Atom[] ca2aligned = new Atom[reference.size()];
        int pos = 0;
        for (int i = 0; i < optAln[0].length; i++) {
          ca1aligned[pos] = ca1[optAln[0][pos]];
          ca2aligned[pos] = (Atom) ca2[optAln[1][pos]].clone();
          pos++;
        }

        // Superimpose
        SVDSuperimposer svd = new SVDSuperimposer(ca1aligned, ca2aligned);
        Matrix matrix = svd.getRotation();
        Atom shift = svd.getTranslation();

        for (Atom a : ca2aligned) {
          Calc.rotate(a, matrix);
          Calc.shift(a, shift);
        }

        return SVDSuperimposer.getTMScore(ca1aligned, ca2aligned, ca1.length, ca2.length);
      } catch (StructureException e) {
        e.printStackTrace();
        return Double.NaN;
      }
    }
Пример #5
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  /**
   * Returns list of indices of atoms within probe distance to atom k.
   *
   * @param k index of atom for which we want neighbor indices
   */
  private ArrayList<Integer> findNeighborIndices(int k) {
    // looking at a typical protein case, number of neighbours are from ~10 to ~50, with an average
    // of ~30
    // Thus 40 seems to be a good compromise for the starting capacity
    ArrayList<Integer> neighbor_indices = new ArrayList<Integer>(40);

    double radius = radii[k] + probe + probe;

    for (int i = 0; i < atoms.length; i++) {
      if (i == k) continue;

      double dist = 0;

      dist = Calc.getDistance(atoms[i], atoms[k]);

      if (dist < radius + radii[i]) {
        neighbor_indices.add(i);
      }
    }

    return neighbor_indices;
  }