def test_MyParser_parseFile(db, data_key, meta):
data_file = db[data_key]
parser = MyParser()
parser.parseFile(data_file, meta=meta)
if meta:
for key, value in meta.items():
assert parser._meta[key] == value
def recipe(request):
parser = MyParser()
parser.parseFile(NI_GR)
stru = request.param(NI_CIF)
recipe = multi_phase([(F.sphericalCF, stru)], parser, fit_range=(2., 8.0, .1), values={
'psize_G0': 200}, sg_params={'G0': 225})
return recipe
def test_MyParser_parsePDFGetter(db, data_key, meta):
pdfgetter = db[data_key]
parser = MyParser()
parser.parsePDFGetter(pdfgetter, meta=meta)
if meta:
for key, value in meta.items():
assert parser._meta[key] == value
def test_MyParser_parseDict(db, meta):
parser = MyParser()
parser.parseDict(db['Ni_gr'], meta=meta)
recipe = multi_phase([db['Ni_stru']], parser, fit_range=(0., 8., .1))
con = next(iter(recipe.contributions.values()))
gen = next(iter(con.generators.values()))
# if meta = None, generator will use the default values
assert gen.getQmin() == parser._meta.get('qmin', 0.0)
assert gen.getQmax() == parser._meta.get('qmax', 100. * np.pi)
assert gen.qdamp.value == parser._meta.get('qdamp', 0.0)
assert gen.qbroad.value == parser._meta.get('qbroad', 0.0)
def test_make_contribution(db):
parser = MyParser()
parser.parseFile(db['Ni_gr_file'])
gen_config = GenConfig("G", db['Ni_stru'])
fun_config = FunConfig("f", F.sphericalCF)
con_config = ConConfig(name="test",
parser=parser,
fit_range=(0, 8, 0.01),
eq="G + B",
funconfigs=[fun_config],
genconfigs=[gen_config],
baselines=[GaussianGenerator("B")])
con = make_contribution(con_config)
assert len(con.generators) == 2
def test_ConConfig(db, kwargs, expect):
parser = MyParser()
parser.parseFile(db['Ni_gr_file'])
stru = db['Ni_stru']
con_config = ConConfig(
name="con",
parser=parser,
fit_range=(0., 8., .1),
genconfigs=[GenConfig('G0', stru)],
eq="G0",
**kwargs
)
for key, value in expect.items():
assert getattr(con_config, key) == value
def data(db):
parser = MyParser()
parser.parseFile(db["Ni_gr_file"], {"qdamp": 0.04, "qbroad": 0.02})
return parser
def test_MyParser_parseDict_error(data):
parser = MyParser()
with pytest.raises(ValueError):
parser.parseDict(data)