def test_setPhaseDefinition(cal):
calc = CryspyCalculator('')
interface = QtCalculatorInterface(calc)
interface.setPhaseDefinition(phase_path)
phase_added = interface.getPhase('Fe3O4')
phase_ref = cal.getPhase('Fe3O4')
assert phase_added['phasename'] == phase_ref['phasename']
assert phase_added['spacegroup']['crystal_system'].value == phase_ref[
'spacegroup']['crystal_system'].value
assert phase_added['spacegroup'][
'space_group_name_HM_ref'].value == phase_ref['spacegroup'][
'space_group_name_HM_ref'].value
assert phase_added['spacegroup'][
'space_group_IT_number'].value == phase_ref['spacegroup'][
'space_group_IT_number'].value
assert phase_added['spacegroup']['origin_choice'].value == phase_ref[
'spacegroup']['origin_choice'].value
assert phase_added['cell']['length_a'].value == phase_ref['cell'][
'length_a'].value
assert phase_added['cell']['length_b'].value == phase_ref['cell'][
'length_b'].value
assert phase_added['cell']['length_c'].value == phase_ref['cell'][
'length_c'].value
assert phase_added['cell']['angle_alpha'].value == phase_ref['cell'][
'angle_alpha'].value
assert phase_added['cell']['angle_beta'].value == phase_ref['cell'][
'angle_beta'].value
assert phase_added['cell']['angle_gamma'].value == phase_ref['cell'][
'angle_gamma'].value
assert phase_added['atoms']['Fe3A']['fract_x'].value == phase_ref['atoms'][
'Fe3A']['fract_x'].value
assert phase_added['atoms']['Fe3B']['fract_y'].value == phase_ref['atoms'][
'Fe3B']['fract_y'].value
assert phase_added['atoms']['O']['fract_z'].value == phase_ref['atoms'][
'O']['fract_z'].value
def test_addExperimentDefinition(cal):
calc = CryspyCalculator('')
interface = QtCalculatorInterface(calc)
interface.setPhaseDefinition(phase_path)
interface.addExperimentDefinition(exp_path)
exp_added = interface.getExperiment('pd')
exp_ref = cal.getExperiment('pd')
assert exp_added['name'] == exp_ref['name']
assert exp_added['wavelength'].value == exp_ref['wavelength'].value
assert exp_added['offset'].value == exp_ref['offset'].value
assert exp_added['phase']['Fe3O4']['name'] == exp_ref['phase']['Fe3O4'][
'name']
assert exp_added['phase']['Fe3O4']['scale'].value == exp_ref['phase'][
'Fe3O4']['scale'].value
def test_setPhaseDefinition_EmptyStr():
calc = CryspyCalculator('')
interface = QtCalculatorInterface(calc)
interface.setPhaseDefinition('')
def test_setPhaseDefinition_None():
calc = CryspyCalculator('')
interface = QtCalculatorInterface(calc)
interface.setPhaseDefinition(None)