Exemplo n.º 1
0
 public static void testgeometry(double n) {
   double[][] ap = p7(n);
   Matrix printer;
   printer = new Matrix(ap);
   printer.printdata();
   Project01.get_distances(ap);
 }
Exemplo n.º 2
0
  public static double[][] p7(double L) {
    // start with the diamond, and then add an upside down tetrahedron attached to the top
    double A = Math.sqrt(3) / 3 * L;
    double B = Math.sqrt(6) / 3 * L;
    double[][] atom_positions =
        new double[][] {
          {-0.5 * A, 0.5 * L, 0}, // triangle 1
          {0, 0, -B}, // bottom of diamond
          {-A, -0.5 * L, -B}, // lower outcrop
          {-0.5 * A, -0.5 * L, 0}, // triangle 3
          {0, 0, B}, // top of diamond
          {A, 0, B}, // top outcrop
          {A, 0, 0} // triangle 2
        };
    atom_positions =
        new double[][] {
          {-1.6840236246, 1.0684294406, -0.7116624148},
          {0.9085473330, -0.9868619425, -3.0525511272},
          {-3.0480218864, -2.1601542407, -2.4227185692},
          {-0.0788396616, -2.0510202515, 0.1632678720},
          {-0.7874706794, 0.4530580514, 3.0710994550},
          {2.7956298090, -1.6506873466, 2.8881018952},
          {1.8641787099, 1.1562362891, 0.2244628890}
        };
    Matrix apm = new Matrix(atom_positions);

    return apm.multiply(L).array;
  }
Exemplo n.º 3
0
 public static void testminimize(double n) {
   double[][] ap = p7(n);
   ap = minimize(ap);
   Matrix printer;
   printer = new Matrix(ap);
   printer.printdata();
   Project01.get_distances(ap);
   System.out.println(get_potential(ap));
 }