def add_phase(self, filename):
jcpds_object = jcpds()
try:
jcpds_object.load_file(filename)
self.phases.append(jcpds_object)
self.reflections.append([])
except (ZeroDivisionError, UnboundLocalError, ValueError):
raise PhaseLoadError(filename)
def test_reflection_editing_and_saving_of_files(self):
# Erwin has selected a gold jcpds in the Dioptas interface with cubic symmetry
# and wants to look for the reflections entered
self.jcpds = jcpds()
self.jcpds.load_file(os.path.join(jcpds_path, 'au_Anderson.jcpds'))
self.jcpds_controller = JcpdsEditorController(jcpds_path, jcpds_phase=self.jcpds)
self.jcpds_view = self.jcpds_controller.widget
# he sees that there are 13 reflections predefined in the table
self.assertEqual(self.jcpds_view.reflection_table.rowCount(), 13)
# he checks if the values are correct:
self.assertAlmostEqual(self.get_reflection_table_value(0, 4), 2.355, delta=0.001)
self.assertEqual(self.get_reflection_table_value(1, 1), 0)
self.assertAlmostEqual(self.get_reflection_table_value(12, 4), 0.6449, delta=0.0001)
self.assertEqual(self.get_reflection_table_value(12, 3), 10)
# then he decides to change the lattice parameter and sees that the values in the table are changing:
self.enter_value_into_spinbox(self.jcpds_view.lattice_a_sb, 4)
self.assertEqual(self.jcpds_view.reflection_table.rowCount(), 13)
self.assertEqual(self.get_reflection_table_value(1, 4), 2)
# After playing with the lattice parameter he sets it back to the original value and looks at the reflections
# He thinks that he doesn't need the sixth reflection because it any way has to low intensity
self.enter_value_into_spinbox(self.jcpds_view.lattice_a_sb, 4.0786)
self.jcpds_view.reflection_table.selectRow(5)
QTest.mouseClick(self.jcpds_view.reflections_delete_btn, QtCore.Qt.LeftButton)
self.assertEqual(self.jcpds_view.reflection_table.rowCount(), 12)
self.assertAlmostEqual(self.get_reflection_table_value(5, 4), 0.9358, delta=0.0002)
self.assertEqual(len(self.jcpds.reflections), 12)
# then he changed his mind and wants to add the reflection back:
QTest.mouseClick(self.jcpds_view.reflections_add_btn, QtCore.Qt.LeftButton)
QtGui.QApplication.processEvents()
self.assertEqual(len(self.jcpds.reflections), 13)
self.assertEqual(self.jcpds_view.reflection_table.rowCount(), 13)
self.assertEqual(self.jcpds_view.get_selected_reflections()[0], 12)
self.assertEqual(self.get_reflection_table_value(12, 0), 0) # h
self.assertEqual(self.get_reflection_table_value(12, 1), 0) # k
self.assertEqual(self.get_reflection_table_value(12, 2), 0) # l
self.assertEqual(self.get_reflection_table_value(12, 3), 0) # intensity
self.assertEqual(self.get_reflection_table_value(12, 4), 0) # d
# then he edits he and realizes how the d spacings are magically calculated
self.insert_reflection_table_value(12, 0, 1)
self.assertEqual(self.get_reflection_table_value(12, 4), 4.0786)
self.insert_reflection_table_value(12, 1, 1)
self.assertAlmostEqual(self.get_reflection_table_value(12, 4),
calculate_cubic_d_spacing(1, 1, 0, 4.0786),
delta=0.0001)
self.insert_reflection_table_value(12, 2, 3)
self.assertAlmostEqual(self.get_reflection_table_value(12, 4),
calculate_cubic_d_spacing(1, 1, 3, 4.0786),
delta=0.0001)
# then she decides that everybody should screw with the table and clears it:
QTest.mouseClick(self.jcpds_view.reflections_clear_btn, QtCore.Qt.LeftButton)
self.assertEqual(self.jcpds_view.reflection_table.rowCount(), 0)
self.assertEqual(len(self.jcpds.reflections), 0)
self.assertEqual(len(self.jcpds_view.get_selected_reflections()), 0)
# he finds this phase much more promising and wants to give it a new name
self.enter_value_into_text_field(self.jcpds_view.comments_txt,
'HAHA this is a phase you will never see in your spectrum')
self.assertEqual(self.jcpds.comments[0], 'HAHA this is a phase you will never see in your spectrum')
# then he sees the save_as button and is happy to save his non-sense for later users
filename = os.path.join(jcpds_path,'au_mal_anders.jcpds')
self.jcpds_controller.save_as_btn_clicked(filename)
self.assertTrue(os.path.exists(filename))
# he decides to change the lattice parameter and then reload the file to see if everything is ok
self.enter_value_into_spinbox(self.jcpds_view.lattice_a_sb, 10)
self.jcpds.load_file(filename)
self.jcpds_controller = JcpdsEditorController(jcpds_path, jcpds_phase=self.jcpds)
self.jcpds_view = self.jcpds_controller.widget
self.assertEqual(float(str(self.jcpds_view.lattice_a_sb.text())), 4.0786)
self.assertEqual(float(str(self.jcpds_view.lattice_b_sb.text())), 4.0786)
self.assertEqual(float(str(self.jcpds_view.lattice_c_sb.text())), 4.0786)
# then he decides to make this phase it little bit more useful and adds some peaks and saves this as a different
# version and trys to load it again...
QTest.mouseClick(self.jcpds_view.reflections_add_btn, QtCore.Qt.LeftButton)
QTest.mouseClick(self.jcpds_view.reflections_add_btn, QtCore.Qt.LeftButton)
QTest.mouseClick(self.jcpds_view.reflections_add_btn, QtCore.Qt.LeftButton)
self.insert_reflection_table_value(0, 0, 1)
self.insert_reflection_table_value(0, 3, 100)
self.insert_reflection_table_value(1, 1, 1)
self.insert_reflection_table_value(1, 3, 50)
self.insert_reflection_table_value(2, 2, 1)
self.insert_reflection_table_value(2, 3, 20)
filename = os.path.join(jcpds_path, 'au_mal_anders_vers2.jcpds')
self.jcpds_controller.save_as_btn_clicked(filename)
self.jcpds.load_file(filename)
self.jcpds_controller = JcpdsEditorController(jcpds_path, jcpds_phase=self.jcpds)
def setUp(self):
self.app = QtGui.QApplication(sys.argv)
self.calibration_model = CalibrationModel()
self.jcpds = jcpds()
def setUp(self):
self.jcpds = jcpds()
