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)