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import pytest
from ase.io.cif import CIFBlock, parse_loop, CIFLoop
def test_parse_cifloop_simple():
dct = parse_loop(['_apples',
'_verysmallrocks',
'2 200',
'3 300',
'4 400'][::-1])
assert dct['_apples'] == [2, 3, 4]
assert dct['_verysmallrocks'] == [200, 300, 400]
def test_parse_cifloop_warn_duplicate_header():
with pytest.warns(UserWarning):
parse_loop(['_hello', '_hello'])
def test_parse_cifloop_incomplete():
with pytest.raises(RuntimeError):
parse_loop(['_spam', '_eggs', '1 2', '1'][::-1])
def test_cifloop_roundtrip():
loop = CIFLoop()
loop.add('_potatoes', [2.5, 3.0, -1.0], '{:8.5f}')
loop.add('_eggs', [1, 2, 3], '{:2d}')
string = loop.tostring() + '\n'
print('hmm', string)
lines = string.splitlines()[::-1]
assert lines.pop() == 'loop_'
for line in lines:
print(repr(line))
dct = parse_loop(lines)
assert dct['_potatoes'] == pytest.approx([2.5, 3.0, -1.0])
assert dct['_eggs'] == [1, 2, 3]
@pytest.fixture
def cifblock():
return CIFBlock('hello', {'_cifkey': 42})
def test_repr(cifblock):
text = repr(cifblock)
assert 'hello' in text
assert '_cifkey' in text
def test_mapping(cifblock):
assert len(cifblock) == 1
assert len(list(cifblock)) == 1
def test_various(cifblock):
assert cifblock.get_cellpar() is None
assert cifblock.get_cell().rank == 0
def test_deuterium():
# Verify that the symbol 'D' becomes hydrogen ('H') with mass 2(-ish).
symbols = ['H', 'D', 'D', 'He']
block = CIFBlock('deuterium', dict(_atom_site_type_symbol=symbols))
assert block.get_symbols() == ['H', 'H', 'H', 'He']
masses = block._get_masses()
assert all(masses.round().astype(int) == [1, 2, 2, 4])
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