def test_is_contextual(self):
"""Test is_contextual method returns expected result."""
self.assertEqual(Compound(names=['Coumarin 343']).is_contextual, False)
self.assertEqual(
Compound(melting_points=[MeltingPoint(value='240')]).is_contextual,
False)
self.assertEqual(
Compound(melting_points=[MeltingPoint(units='K')]).is_contextual,
True)
self.assertEqual(
Compound(melting_points=[MeltingPoint(
apparatus='Some apparatus')]).is_contextual, True)
self.assertEqual(
Compound(labels=['3a'],
melting_points=[MeltingPoint(apparatus='Some apparatus')
]).is_contextual, False)
self.assertEqual(
Compound(uvvis_spectra=[UvvisSpectrum(
apparatus='Some apparatus')]).is_contextual, True)
self.assertEqual(
Compound(
uvvis_spectra=[UvvisSpectrum(peaks=[UvvisPeak(
value='378')])]).is_contextual, False)
self.assertEqual(
Compound(
uvvis_spectra=[UvvisSpectrum(peaks=[UvvisPeak(
units='nm')])]).is_contextual, True)
def test_get_peak_indices(self):
peak1 = UvvisPeak(value='123')
peak2 = UvvisPeak(extinction='35000')
uvvis = UvvisSpectrum(peaks=[peak1, peak2])
val, ext = indep.get_peak_indices(uvvis)
self.assertEqual(val, [0])
self.assertEqual(ext, [1])
def test_just_value_one_extinction(self):
'''Tests just value for failure case with one extinction'''
u = UvvisSpectrum()
peak = UvvisPeak()
peak.extinction = 12345
u.peaks.append(peak)
self.assertEqual(u.just_value(), False)
def test_merge_uvvis_3(self):
"""Checks check_prev works in this context"""
uvvis_prev_1 = UvvisSpectrum(peaks=[UvvisPeak(value='123')])
uvvis_prev_2 = UvvisSpectrum(peaks=[UvvisPeak(value='456')])
uvvis_current_1 = UvvisSpectrum(peaks=[UvvisPeak(extinction='35000')])
uvvis_current_2 = UvvisSpectrum(peaks=[UvvisPeak(extinction='40000')])
comp_prev = Compound(uvvis_spectra=[uvvis_prev_1, uvvis_prev_2])
comp_current = Compound(
uvvis_spectra=[uvvis_current_1, uvvis_current_2])
table_records = [comp_prev]
comp_current = indep.merge_uvvis(comp_current, table_records)
gold_prev = {
'uvvis_spectra': [{
'peaks': [{
'value': '123',
'extinction': '35000'
}]
}, {
'peaks': [{
'value': '456',
'extinction': '40000'
}]
}]
}
gold_current = {}
self.assertEqual(gold_prev, comp_prev.serialize())
self.assertEqual(gold_current, comp_current.serialize())
def test_merge_uvvis_1(self):
"""Checks merge_peak_obj works in this context"""
uvvis = UvvisSpectrum(peaks=[
UvvisPeak(value='123'),
UvvisPeak(value='456'),
UvvisPeak(extinction='35000'),
UvvisPeak(extinction='40000')
])
comp = Compound(uvvis_spectra=[uvvis])
table_records = []
resolved_comp = indep.merge_uvvis(comp, table_records)
gold = {
'uvvis_spectra': [{
'peaks': [{
'value': '123',
'extinction': '35000'
}, {
'value': '456',
'extinction': '40000'
}]
}]
}
print(resolved_comp.serialize())
self.assertEqual(gold, resolved_comp.serialize())
def test_merge_uvvis(self):
# Case 1 : one value per extinction
uvvis1 = UvvisSpectrum(peaks=[UvvisPeak(value='345')])
uvvis2 = UvvisSpectrum(peaks=[UvvisPeak(extinction='35000')])
uvvis1.merge_uvvis(uvvis2)
gold = {'peaks': [{'value': '345', 'extinction': '35000'}]}
self.assertEqual(gold, uvvis1.serialize())
# Case 2 : One extinction, multiple values
uvvis1 = UvvisSpectrum(
peaks=[UvvisPeak(
value='123'), UvvisPeak(value='456')])
uvvis2 = UvvisSpectrum(peaks=[UvvisPeak(extinction='35000')])
uvvis1.merge_uvvis(uvvis2)
gold = {
'peaks': [{
'extinction': '35000',
'value': '123'
}, {
'extinction': '35000',
'value': '456'
}]
}
self.assertEqual(gold, uvvis1.serialize())
def test_check_prev(self):
uvvis_prev_1 = UvvisSpectrum(peaks=[UvvisPeak(value='123')])
uvvis_prev_2 = UvvisSpectrum(peaks=[UvvisPeak(value='456')])
uvvis_current_1 = UvvisSpectrum(peaks=[UvvisPeak(extinction='35000')])
uvvis_current_2 = UvvisSpectrum(peaks=[UvvisPeak(extinction='40000')])
comp_prev = Compound(uvvis_spectra=[uvvis_prev_1, uvvis_prev_2])
comp_current = Compound(
uvvis_spectra=[uvvis_current_1, uvvis_current_2])
table_records = [comp_prev]
comp_current = indep.check_prev(comp_current, [], [0, 1],
table_records)
gold_prev = {
'uvvis_spectra': [{
'peaks': [{
'value': '123',
'extinction': '35000'
}]
}, {
'peaks': [{
'value': '456',
'extinction': '40000'
}]
}]
}
gold_current = {}
self.assertEqual(gold_prev, comp_prev.serialize())
self.assertEqual(gold_current, comp_current.serialize())
def test_just_value_multiple_values(self):
u = UvvisSpectrum()
peaks = [UvvisPeak(), UvvisPeak(), UvvisPeak()]
values = [467, 234, 123]
for i, peak in enumerate(peaks):
peak.value = values[i]
u.peaks.append(peak)
self.assertEqual(u.just_value(), True)
def test_just_value_one_value(self):
'''Tests just value for a spectrum with one value'''
u = UvvisSpectrum()
peak = UvvisPeak()
peak.value = 467
u.peaks.append(peak)
self.assertEqual(u.just_value(), True)
def test_get_indices(self):
uvvis1 = UvvisSpectrum(
peaks=[UvvisPeak(
value='123'), UvvisPeak(value='456')])
uvvis2 = UvvisSpectrum(peaks=[UvvisPeak(extinction='35000')])
uvvis3 = UvvisSpectrum(peaks=[UvvisPeak(extinction='40000')])
comp = Compound(uvvis_spectra=[uvvis1, uvvis2, uvvis3])
val, ext = indep.get_indices(comp)
self.assertEqual(val, [0])
self.assertEqual(ext, [1, 2])
def test_merge_all_uvvis_2(self):
uvvis1 = UvvisSpectrum(peaks=[UvvisPeak(value='345')])
uvvis2 = UvvisSpectrum(peaks=[UvvisPeak(value='123')])
comp = Compound(uvvis_spectra=[uvvis1, uvvis2])
gold = Compound(uvvis_spectra=[
UvvisSpectrum(
peaks=[UvvisPeak(value='345'),
UvvisPeak(value='123')])
])
self.assertEqual(indep.merge_all_uvvis(comp), gold)
def test_merge_peaks(self):
uvvis = UvvisSpectrum(
peaks=[UvvisPeak(value='123'),
UvvisPeak(extinction='35000')])
uvvis.merge_peaks(0, 1)
gold = {
'peaks': [{
'extinction': '35000',
'value': '123'
}, {
'extinction': '35000'
}]
}
self.assertEqual(gold, uvvis.serialize())
def test_merge_peaks_and_uvvis(self):
""" Tests merge_peaks_and_uvvis correctly merges values from 1 uvvis object containing multiple peaks to
a list of extinctions containing one peak each"""
uvvis_value = UvvisSpectrum(
peaks=[UvvisPeak(
value='123'), UvvisPeak(value='456')])
uvvis_ext = UvvisSpectrum(peaks=[UvvisPeak(extinction='35000')])
uvvis_ext_2 = UvvisSpectrum(peaks=[UvvisPeak(extinction='40000')])
uvvis_value.merge_peaks_and_uvvis([uvvis_ext, uvvis_ext_2], [0, 1])
gold = {
'peaks': [{
'value': '123',
'extinction': '35000'
}, {
'value': '456',
'extinction': '40000'
}]
}
self.assertEqual(gold, uvvis_value.serialize())
def test_merge_peak_and_uvvis_obj(self):
uvvis_value = UvvisSpectrum(
peaks=[UvvisPeak(
value='123'), UvvisPeak(value='456')])
uvvis2 = UvvisSpectrum(peaks=[UvvisPeak(extinction='35000')])
uvvis3 = UvvisSpectrum(peaks=[UvvisPeak(extinction='40000')])
comp = Compound(uvvis_spectra=[uvvis_value, uvvis2, uvvis3])
resolved_comp = indep.merge_peak_and_uvvis_obj(comp, [0], [1, 2])
gold = {
'uvvis_spectra': [{
'peaks': [{
'extinction': '35000',
'value': '123'
}, {
'extinction': '40000',
'value': '456'
}]
}]
}
self.assertEqual(gold, resolved_comp.serialize())
def test_merge_all_uvvis_1(self):
peak1 = UvvisPeak(value='123', extinction='35000')
peak2 = UvvisPeak(value='456', extinction='40000')
comp = Compound(uvvis_spectra=[
UvvisSpectrum(peaks=[peak1]),
UvvisSpectrum(peaks=[peak2])
])
comp = indep.merge_all_uvvis(comp)
gold = {
'uvvis_spectra': [{
'peaks': [{
'value': '123',
'extinction': '35000'
}, {
'value': '456',
'extinction': '40000'
}]
}]
}
self.assertEqual(gold, comp.serialize())
def test_merge_peak_obj(self):
uvvis = UvvisSpectrum(peaks=[
UvvisPeak(value='123'),
UvvisPeak(value='456'),
UvvisPeak(extinction='35000'),
UvvisPeak(extinction='40000')
])
comp = Compound(uvvis_spectra=[uvvis])
resolved_comp = indep.merge_peak_obj(comp)
gold = {
'uvvis_spectra': [{
'peaks': [{
'value': '123',
'extinction': '35000'
}, {
'value': '456',
'extinction': '40000'
}]
}]
}
self.assertEqual(gold, resolved_comp.serialize())
def test_merge_uvvis_4(self):
"""Checks merge_all_uvvis works in this context"""
peak1 = UvvisPeak(value='123', extinction='35000')
peak2 = UvvisPeak(value='456', extinction='40000')
comp = Compound(uvvis_spectra=[
UvvisSpectrum(peaks=[peak1]),
UvvisSpectrum(peaks=[peak2])
])
row_compound = []
comp = indep.merge_uvvis(comp, row_compound)
gold = {
'uvvis_spectra': [{
'peaks': [{
'value': '123',
'extinction': '35000'
}, {
'value': '456',
'extinction': '40000'
}]
}]
}
self.assertEqual(gold, comp.serialize())
def test_just_value(self):
"""Test just_value returns true appropriately"""
self.assertEqual(
UvvisSpectrum(peaks=[UvvisPeak(value='467')]).just_value(), True)
self.assertEqual(
UvvisSpectrum(peaks=[
UvvisPeak(value='467'),
UvvisPeak(value='234'),
UvvisPeak(value='123')
]).just_value(), True)
self.assertEqual(
UvvisSpectrum(peaks=[UvvisPeak(value=None)]).just_value(), False)
self.assertEqual(
UvvisSpectrum(peaks=[
UvvisPeak(value='467'),
UvvisPeak(value='234'),
UvvisPeak(extinction='12000')
]).just_value(), False)