import numpy as np

from ase import Atoms
from ase.calculators.emt import EMT
from ase.constraints import FixAtoms, FixBondLength
from ase.db import connect
from ase.io import read
from ase.structure import molecule
from ase.test import must_raise


for name in ['y2.json', 'y2.db']:
    c = connect(name)
    print(name, c)

    id = c.reserve(abc=7)
    c.delete([d.id for d in c.select(abc=7)])
    id = c.reserve(abc=7)
    assert c[id].abc == 7
    
    a = c.get_atoms(id)
    c.write(Atoms())
    ch4 = molecule('CH4', calculator=EMT())
    ch4.constraints = [FixAtoms(indices=[1]),
                       FixBondLength(0, 2)]
    f1 = ch4.get_forces()
    print(f1)
    
    c.delete([d.id for d in c.select(C=1)])
    chi = np.array([1 + 0.5j, 0.5])
    id = c.write(ch4, data={'1-butyne': 'bla-bla', 'chi': chi})

    row = c.get(id)
    print(row.data['1-butyne'], row.data.chi)
    assert (row.data.chi == chi).all()
    
    assert len(c.get_atoms(C=1).constraints) == 2

    f2 = c.get(C=1).forces
    assert abs(f2.sum(0)).max() < 1e-14
    f3 = c.get_atoms(C=1).get_forces()
    assert abs(f1 - f3).max() < 1e-14
    a = read(name + '@' + str(id))
    f4 = a.get_forces()
    assert abs(f1 - f4).max() < 1e-14

    with must_raise(ValueError):
        c.update(id, abc={'a': 42})

    c.update(id, grr='hmm')
    row = c.get(C=1)
    assert row.id == id
    assert (row.data.chi == chi).all()

    with must_raise(ValueError):
        c.write(ch4, foo=['bar', 2])
