# XXXXX GRRRR copied from other qmmm tests.  FOR SHAME!

def test_turbomole_qmmm():
    """Test the Turbomole calculator in simple QMMM and
    explicit interaction QMMM simulations."""
    from math import cos, sin, pi

    import numpy as np

    from ase import Atoms
    from ase.calculators.tip3p import TIP3P, epsilon0, sigma0, rOH, angleHOH
    from ase.calculators.qmmm import SimpleQMMM, EIQMMM, LJInteractions
    from ase.calculators.turbomole import Turbomole
    from ase.constraints import FixInternals
    from ase.optimize import BFGS

    r = rOH
    a = angleHOH * pi / 180
    D = np.linspace(2.5, 3.5, 30)

    interaction = LJInteractions({('O', 'O'): (epsilon0, sigma0)})
    qm_par = {'esp fit': 'kollman', 'multiplicity': 1}

    for calc in [
            TIP3P(),
            SimpleQMMM([0, 1, 2], Turbomole(**qm_par), TIP3P(), TIP3P()),
            SimpleQMMM([0, 1, 2], Turbomole(**qm_par), TIP3P(), TIP3P(),
                       vacuum=3.0),
            EIQMMM([0, 1, 2], Turbomole(**qm_par), TIP3P(), interaction),
            EIQMMM([3, 4, 5], Turbomole(**qm_par), TIP3P(), interaction,
                   vacuum=3.0),
            EIQMMM([0, 1, 2], Turbomole(**qm_par), TIP3P(), interaction,
                   vacuum=3.0)]:
        dimer = Atoms('H2OH2O',
                      [(r * cos(a), 0, r * sin(a)),
                       (r, 0, 0),
                       (0, 0, 0),
                       (r * cos(a / 2), r * sin(a / 2), 0),
                       (r * cos(a / 2), -r * sin(a / 2), 0),
                       (0, 0, 0)])
        dimer.calc = calc

        E = []
        F = []
        for d in D:
            dimer.positions[3:, 0] += d - dimer.positions[5, 0]
            E.append(dimer.get_potential_energy())
            F.append(dimer.get_forces())

        F = np.array(F)

    #    plt.plot(D, E)

        F1 = np.polyval(np.polyder(np.polyfit(D, E, 7)), D)
        F2 = F[:, :3, 0].sum(1)
        error = abs(F1 - F2).max()
        assert error < 0.01

        dimer.constraints = FixInternals(
            bonds=[(r, (0, 2)), (r, (1, 2)),
                   (r, (3, 5)), (r, (4, 5))],
            angles=[(a, (0, 2, 1)), (a, (3, 5, 4))])
        opt = BFGS(dimer,
                   trajectory=calc.name + '.traj', logfile=calc.name + 'd.log')
        opt.run(0.01)

        e0 = dimer.get_potential_energy()
        d0 = dimer.get_distance(2, 5)
        R = dimer.positions
        v1 = R[1] - R[5]
        v2 = R[5] - (R[3] + R[4]) / 2
        a0 = np.arccos(np.dot(v1, v2) /
                       (np.dot(v1, v1) * np.dot(v2, v2))**0.5) / np.pi * 180
        fmt = '{0:>20}: {1:.3f} {2:.3f} {3:.3f} {4:.1f}'
        print(fmt.format(calc.name, -min(E), -e0, d0, a0))
