import pytest
from ase.build import fcc111
from ase.ga.data import PrepareDB, DataConnection
from ase.ga.offspring_creator import OffspringCreator
from ase.ga import set_raw_score


def test_add_candidates(tmp_path):
    db_file = tmp_path / 'gadb.db'
    db = PrepareDB(db_file)

    slab1 = fcc111('Ag', size=(2, 2, 2))
    db.add_unrelaxed_candidate(slab1)

    slab2 = fcc111('Cu', size=(2, 2, 2))
    set_raw_score(slab2, 4)
    db.add_relaxed_candidate(slab2)
    assert slab2.info['confid'] == 3

    db = DataConnection(db_file)
    assert db.get_number_of_unrelaxed_candidates() == 1

    slab3 = db.get_an_unrelaxed_candidate()
    old_confid = slab3.info['confid']
    slab3[0].symbol = 'Au'
    db.add_unrelaxed_candidate(slab3, 'mutated: Parent {0}'.format(old_confid))
    new_confid = slab3.info['confid']
    # confid should update when using add_unrelaxed_candidate
    assert old_confid != new_confid
    slab3[1].symbol = 'Au'
    db.add_unrelaxed_step(slab3, 'mutated: Parent {0}'.format(new_confid))
    # confid should not change when using add_unrelaxed_step
    assert slab3.info['confid'] == new_confid

    with pytest.raises(AssertionError):
        db.add_relaxed_step(slab3)
    set_raw_score(slab3, 3)
    db.add_relaxed_step(slab3)

    slab4 = OffspringCreator.initialize_individual(slab1,
                                                   fcc111('Au', size=(2, 2, 2)))
    set_raw_score(slab4, 67)
    db.add_relaxed_candidate(slab4)
    assert slab4.info['confid'] == 7

    more_slabs = []
    for m in ['Ni', 'Pd', 'Pt']:
        slab = fcc111(m, size=(2, 2, 2))
        slab = OffspringCreator.initialize_individual(slab1, slab)
        set_raw_score(slab, sum(slab.get_masses()))
        more_slabs.append(slab)
    db.add_more_relaxed_candidates(more_slabs)
    assert more_slabs[1].info['confid'] == 9
