def test_setDataType():
m = Model()
assert m._y_calc_name == "y_calc_sum"
assert m._y_obs_name == "y_obs"
assert m._sy_obs_name == "sy_obs"
m.setDataType("Boom")
assert m._y_calc_name == "y_calc_sum"
assert m._y_obs_name == "y_obs"
assert m._sy_obs_name == "sy_obs"
m.setDataType("Sum")
assert m._y_calc_name == "y_calc_sum"
assert m._y_obs_name == "y_obs"
assert m._sy_obs_name == "sy_obs"
m.setDataType("Difference")
assert m._y_calc_name == "y_calc_diff"
assert m._y_obs_name == "y_obs_diff"
assert m._sy_obs_name == "sy_obs_diff"
m.setDataType("Up")
assert m._y_calc_name == "y_calc_up"
assert m._y_obs_name == "y_obs_up"
assert m._sy_obs_name == "sy_obs_up"
m.setDataType("Down")
assert m._y_calc_name == "y_calc_down"
assert m._y_obs_name == "y_obs_down"
assert m._sy_obs_name == "sy_obs_down"
def test_CellParametersModel():
file_path = QUrl(TEST_FILE).toLocalFile()
calculator = CryspyCalculator(file_path)
interface = QtCalculatorInterface(calculator)
m = Model()
m.setCalculatorInterface(interface)
assert m._a_role == 257
assert m._gamma_role == 262
assert isinstance(m._model, QStandardItemModel)
assert isinstance(m._project_dict, ProjectDict)
assert len(m._model.roleNames()) == 6
# assure _setModelFromProject got called
assert m._model.rowCount() == 1
assert m._model.columnCount() == 1
# Test stuff from _setModelFromProject here
assert m._model.item(0, 0).data(role=m._a_role) == 8.36212
assert m._model.item(0, 0).data(role=m._b_role) == 8.36212
assert m._model.item(0, 0).data(role=m._c_role) == 8.36212
assert m._model.item(0, 0).data(role=m._alpha_role) == 90.0
assert m._model.item(0, 0).data(role=m._beta_role) == 90.0
assert m._model.item(0, 0).data(role=m._gamma_role) == 90.0
# test asModel
assert m._model == m.asModel()
def test__yDiffMax():
m = Model()
assert m._yDiffMax() == 1
m._setYDiffMax(2)
assert m._yDiffMax() == 2
m._setYDiffMax(-99.99)
assert m._yDiffMax() == -99.99
def test__yDiffMin():
m = Model()
assert m._yDiffMin() == 0
m._setYDiffMin(2)
assert m._yDiffMin() == 2
m._setYDiffMin(-99.99)
assert m._yDiffMin() == -99.99
def test_CellBoxModelModel():
file_path = QUrl(TEST_FILE).toLocalFile()
calculator = CryspyCalculator(file_path)
interface = QtCalculatorInterface(calculator)
m = Model()
m.setCalculatorInterface(interface)
assert m._x_role == 257
assert m._y_role == 258
assert m._z_role == 259
assert isinstance(m._model, QStandardItemModel)
assert isinstance(m._project_dict, ProjectDict)
assert len(m._model.roleNames()) == 3
# assure _setModelFromProject got called
assert m._model.rowCount() == 3000
assert m._model.columnCount() == 1
# Test stuff from _setModelFromProject here
assert m._model.item(0, 0).data(role=m._x_role) == 0.0
assert m._model.item(0, 0).data(role=m._y_role) == 0.0
assert m._model.item(0, 0).data(role=m._z_role) == 0.0
assert m._model.item(2999, 0).data(role=m._x_role) == 8.36212
assert m._model.item(2999, 0).data(role=m._y_role) == 8.36212
assert m._model.item(2999,
0).data(role=m._z_role) == pytest.approx(8.32867)
# test asModel
assert m._model == m.asModel()
def test_CalculatedDataModel():
file_path = QUrl(TEST_FILE).toLocalFile()
calculator = CryspyCalculator(file_path)
interface = QtCalculatorInterface(calculator)
m = Model()
m.setCalculatorInterface(interface)
assert isinstance(m._model, QStandardItemModel)
assert isinstance(m._headers_model, QStandardItemModel)
assert isinstance(m._project_dict, ProjectDict)
# assure _setModelFromProject got called
assert m._model.rowCount() == 381
assert m._model.columnCount() == 8
assert m._headers_model.rowCount() == 1
assert m._headers_model.columnCount() == 8
# Test stuff from _setModelFromProject here
assert m._model.item(0, 0).data(role=Qt.DisplayRole) == 4.0
assert pytest.approx(
m._model.item(0, 3).data(role=Qt.DisplayRole), 438.3046174533981)
assert m._model.item(380, 0).data(role=Qt.DisplayRole) == 80.0
assert pytest.approx(
m._model.item(380, 3).data(role=Qt.DisplayRole), -58.83263649312255)
# test asModel
assert m._model == m.asModel()
assert m._headers_model == m.asHeadersModel()
def test_FileStructureModel():
file_path = QUrl(TEST_FILE).toLocalFile()
calculator = CryspyCalculator(file_path)
interface = QtCalculatorInterface(calculator)
m = Model()
m.setCalculatorInterface(interface)
assert isinstance(m._model, QStandardItemModel)
# assure _setModelFromProject got called
assert m._model.rowCount() == 1
assert m._model.columnCount() == 1
phaseRole = Qt.UserRole + 1
expRole = Qt.UserRole + 2
calcRole = Qt.UserRole + 3
assert len(m._model.roleNames()) == 3
assert m._model.roleNames()[phaseRole] == b"phasesRole"
assert str(m._model.roleNames()[expRole]) == "b'experimentsRole'"
assert str(m._model.roleNames()[calcRole]) == "b'calculationsRole'"
assert 'data_Fe3O4' in m._model.item(0, 0).data(role=phaseRole)
assert 'data_pd' in m._model.item(0, 0).data(role=expRole)
assert '_refln_index_k' in m._model.item(0, 0).data(role=calcRole)
def test_AtomMspsModel():
file_path = QUrl(TEST_FILE).toLocalFile()
calculator = CryspyCalculator(file_path)
interface = QtCalculatorInterface(calculator)
m = Model()
m.setCalculatorInterface(interface)
assert isinstance(m._model, QStandardItemModel)
assert isinstance(m._project_dict, ProjectDict)
assert m._label_role == 257
assert m._chi23_role == 265
# assure _setModelFromProject got called
assert m._model.rowCount() == 3
assert m._model.columnCount() == 1
# Test stuff from _setModelFromProject here
assert m._model.item(0, 0).data() == 'Fe3A'
assert m._model.item(0, 0).data(role=m._type_role) == 'Cani'
assert m._model.item(0, 0).data(role=m._chiiso_role) == ''
assert m._model.item(0, 0).data(role=m._chi11_role) == -3.468
assert m._model.item(0, 0).data(role=m._chi22_role) == -3.468
assert m._model.item(0, 0).data(role=m._chi33_role) == -3.468
assert m._model.item(0, 0).data(role=m._chi12_role) == 0.0
assert m._model.item(0, 0).data(role=m._chi13_role) == 0.0
assert m._model.item(0, 0).data(role=m._chi23_role) == 0.0
assert m._model.item(1, 0).data() == 'Fe3B'
assert m._model.item(1, 0).data(role=m._type_role) == 'Cani'
assert m._model.item(1, 0).data(role=m._chiiso_role) == ''
assert m._model.item(1, 0).data(role=m._chi11_role) == 3.041
assert m._model.item(1, 0).data(role=m._chi22_role) == 3.041
assert m._model.item(1, 0).data(role=m._chi33_role) == 3.041
assert m._model.item(1, 0).data(role=m._chi12_role) == 0.0
assert m._model.item(1, 0).data(role=m._chi13_role) == 0.0
assert m._model.item(1, 0).data(role=m._chi23_role) == 0.0
assert m._model.item(2, 0).data() == 'O'
assert m._model.item(2, 0).data(role=m._type_role) is None
assert m._model.item(2, 0).data(role=m._chi11_role) is None
assert m._model.item(2, 0).data(role=m._chi11_role) is None
assert m._model.item(2, 0).data(role=m._chi22_role) is None
assert m._model.item(2, 0).data(role=m._chi33_role) is None
assert m._model.item(2, 0).data(role=m._chi12_role) is None
assert m._model.item(2, 0).data(role=m._chi13_role) is None
assert m._model.item(2, 0).data(role=m._chi23_role) is None
# test asModel
assert m._model == m.asModel()
def test_AtomSitesModel():
file_path = QUrl(TEST_FILE).toLocalFile()
calculator = CryspyCalculator(file_path)
interface = QtCalculatorInterface(calculator)
m = Model()
m.setCalculatorInterface(interface)
assert isinstance(m._model, QStandardItemModel)
assert isinstance(m._project_dict, ProjectDict)
assert m._label_role == 257
assert m._occupancy_role == 263
# assure _setModelFromProject got called
assert m._model.rowCount() == 3
assert m._model.columnCount() == 1
# Test stuff from _setModelFromProject here
assert m._model.item(0, 0).data() == 'Fe3A'
assert m._model.item(0, 0).data(role=m._atom_role) == 'Fe3+'
assert m._model.item(0, 0).data(role=m._color_role) == 0.945
assert m._model.item(0, 0).data(role=m._x_role) == 0.125
assert m._model.item(0, 0).data(role=m._y_role) == 0.125
assert m._model.item(0, 0).data(role=m._z_role) == 0.125
assert m._model.item(0, 0).data(role=m._occupancy_role) == 1.0
assert m._model.item(1, 0).data() == 'Fe3B'
assert m._model.item(1, 0).data(role=m._atom_role) == 'Fe3+'
assert m._model.item(1, 0).data(role=m._color_role) == 0.945
assert m._model.item(1, 0).data(role=m._x_role) == 0.5
assert m._model.item(1, 0).data(role=m._y_role) == 0.5
assert m._model.item(1, 0).data(role=m._z_role) == 0.5
assert m._model.item(1, 0).data(role=m._occupancy_role) == 1.0
assert m._model.item(2, 0).data() == 'O'
assert m._model.item(2, 0).data(role=m._atom_role) == 'O2-'
assert m._model.item(2, 0).data(role=m._color_role) == 0.5803
assert m._model.item(2, 0).data(role=m._x_role) == 0.25521
assert m._model.item(2, 0).data(role=m._y_role) == 0.25521
assert m._model.item(2, 0).data(role=m._z_role) == 0.25521
assert m._model.item(2, 0).data(role=m._occupancy_role) == 1.0
# test asModel
assert m._model == m.asModel()
def test_StatusModelModel():
file_path = QUrl(TEST_FILE).toLocalFile()
calculator = CryspyCalculator(file_path)
interface = QtCalculatorInterface(calculator)
m = Model()
m.setCalculatorInterface(interface)
assert isinstance(m._statusBarModel, QStandardItemModel)
assert isinstance(m._chartDisplayModel, QStandardItemModel)
# assure _setModelFromProject got called
assert m._statusBarModel.rowCount() == 4
assert m._statusBarModel.columnCount() == 1
assert m._chartDisplayModel.rowCount() == 2
assert m._chartDisplayModel.columnCount() == 1
assert len(m._statusBarModel.roleNames()) == len(m._roles_dict['status'])
assert len(m._chartDisplayModel.roleNames()) == len(m._roles_dict['plot'])
assert b'label' in m._roles_dict['status'].values()
assert b'value' in m._roles_dict['status'].values()
assert b'label' in m._roles_dict['plot'].values()
assert b'value' in m._roles_dict['plot'].values()
fr = Qt.UserRole + 1
offset = 100
assert m._statusBarModel.item(0,
0).data(role=fr + 1) == pytest.approx(340.79)
assert m._statusBarModel.item(2, 0).data(role=fr + 1) == 1
assert m._statusBarModel.item(3, 0).data(role=fr + 1) == 1
assert m._statusBarModel.item(1, 0).data(role=fr + 1) == 1
assert m._chartDisplayModel.item(0, 0).data(role=fr + offset +
1) == pytest.approx(340.79)
assert m._chartDisplayModel.item(1, 0).data(role=fr + offset + 1) == 1
assert m._statusBarModel == m.returnStatusBarModel()
assert m._chartDisplayModel == m.returnChartModel()
def test_FitablesModelModel():
file_path = QUrl(TEST_FILE).toLocalFile()
calculator = CryspyCalculator(file_path)
interface = QtCalculatorInterface(calculator)
m = Model()
m.setCalculatorInterface(interface)
assert isinstance(m._model, QStandardItemModel)
# assure _setModelFromProject got called
assert m._model.rowCount() == 24
assert m._model.columnCount() == 1
assert len(m._model.roleNames()) == len(m._roles_dict)
assert b'path' in m._roles_dict.values()
assert b'refine' in m._roles_dict.values()
# Test stuff from _setModelFromProject here
# first and last row
assert m._model.item(0, 0).data(role=Qt.UserRole+2) == 'phases Fe3O4 cell length_a'
assert m._model.item(0, 0).data(role=Qt.UserRole+3) == 8.36212
assert m._model.item(0, 0).data(role=Qt.UserRole+4) == 0.0
assert m._model.item(0, 0).data(role=Qt.UserRole+5) == pytest.approx(6.68969)
assert m._model.item(0, 0).data(role=Qt.UserRole+6) == 10.034544
assert m._model.item(0, 0).data(role=Qt.UserRole+7) is True
assert m._model.item(0, 0).data(role=Qt.UserRole+8) == '\u212B'
assert m._model.item(21, 0).data(role=Qt.UserRole+2) == 'experiments pd resolution y'
assert m._model.item(21, 0).data(role=Qt.UserRole+3) == 0.0
assert m._model.item(21, 0).data(role=Qt.UserRole+4) == 0.0
assert m._model.item(21, 0).data(role=Qt.UserRole+5) == -1.0
assert m._model.item(21, 0).data(role=Qt.UserRole+6) == 1.0
assert m._model.item(21, 0).data(role=Qt.UserRole+7) is False
assert m._model.item(21, 0).data(role=Qt.UserRole+8) == ''
# test asModel
assert m._model == m.asModel()
def test_MeasuredDataModel():
file_path = QUrl(TEST_FILE).toLocalFile()
calculator = CryspyCalculator(file_path)
interface = QtCalculatorInterface(calculator)
m = Model()
m.setCalculatorInterface(interface)
assert isinstance(m._model, QStandardItemModel)
assert isinstance(m._headers_model, QStandardItemModel)
# assure _setModelFromProject got called
assert m._model.rowCount() == 381
assert m._model.columnCount() == 9
assert m._headers_model.rowCount() == 1
assert m._headers_model.columnCount() == 9
# Test stuff from _setModelFromProject here
assert m._model.item(0, 0).data(role=Qt.DisplayRole) == 4.0
assert m._model.item(0, 6).data(role=Qt.DisplayRole) == 128.97
assert m._model.item(380, 0).data(role=Qt.DisplayRole) == 80.0
assert m._model.item(380, 6).data(role=Qt.DisplayRole) == 27.81
assert m._headers_model.item(0, 0).data(role=Qt.DisplayRole) == 'x'
assert m._headers_model.item(0, 1).data(role=Qt.DisplayRole) == 'y_obs'
assert m._headers_model.item(0, 2).data(role=Qt.DisplayRole) == 'sy_obs'
assert m._headers_model.item(0, 3).data(role=Qt.DisplayRole) == 'y_obs_diff'
assert m._headers_model.item(0, 4).data(role=Qt.DisplayRole) == 'sy_obs_diff'
assert m._headers_model.item(0, 5).data(role=Qt.DisplayRole) == 'y_obs_up'
assert m._headers_model.item(0, 6).data(role=Qt.DisplayRole) == 'sy_obs_up'
assert m._headers_model.item(0, 7).data(role=Qt.DisplayRole) == 'y_obs_down'
assert m._headers_model.item(0, 8).data(role=Qt.DisplayRole) == 'sy_obs_down'
# test asModel
assert m._model == m.asModel()
assert m._headers_model == m.asHeadersModel()
def test_CellBoxModel_bad_calculator():
calculator = None
# null calculator
with pytest.raises(AttributeError):
m = Model()
m.setCalculatorInterface(calculator)
# null file
file_path = None
# with pytest.raises(TypeError):
calculator = CryspyCalculator(file_path)
# epty file
file_path = QUrl("file:Tests/Data/empty.cif").toLocalFile()
# apparently it is fine now - no exception raised
calculator = CryspyCalculator(file_path)
# old style rcif
file_path = QUrl("file:Tests/Data/full.rcif").toLocalFile()
# with pytest.raises(AttributeError):
calculator = CryspyCalculator(file_path)
def test_onModelChanged():
file_path = QUrl(TEST_FILE).toLocalFile()
calculator = CryspyCalculator(file_path)
interface = QtCalculatorInterface(calculator)
m = Model()
m.setCalculatorInterface(interface)
phase_index = m._model.index(2, 0) # 3rd element (from phase block)
experiment_index = m._model.index(m._model.rowCount()-3, 0) # 4th from below (from experiment block)
# ######################
# Check unsupported role
# ######################
edit_role = Qt.UserRole + 101 # path edit role
new_edit = []
m._model.setData(phase_index, new_edit, edit_role)
# ######################
# Check refine parameter
# ######################
display_role = Qt.UserRole + 7
edit_role = Qt.UserRole + 107
old_display = False
new_display = True
old_edit = None
new_edit = True
# Initial state
assert m._model.data(phase_index, display_role) == old_display
assert m._model.data(phase_index, edit_role) == old_edit
assert m._model.data(experiment_index, display_role) == old_display
assert m._model.data(experiment_index, edit_role) == old_edit
# Model changes via display role
m._model.setData(phase_index, new_display, display_role)
assert m._model.data(phase_index, display_role) == new_display
assert m._model.data(phase_index, edit_role) == old_edit
m._model.setData(experiment_index, new_display, display_role)
assert m._model.data(experiment_index, display_role) == new_display
assert m._model.data(experiment_index, edit_role) == old_edit
# Model changes via edit role
m._model.setData(phase_index, new_edit, edit_role)
assert m._model.data(phase_index, display_role) == new_display
assert m._model.data(phase_index, edit_role) == old_edit
m._model.setData(experiment_index, new_edit, edit_role)
assert m._model.data(experiment_index, display_role) == new_display
assert m._model.data(experiment_index, edit_role) == old_edit
# #####################
# Check value parameter
# #####################
display_role = Qt.UserRole + 3
edit_role = Qt.UserRole + 103
old_display = 0
old_edit = None
new_display = 0.5
new_edit = 0.5
# Initial state
assert m._model.data(phase_index, display_role) == old_display
assert m._model.data(phase_index, edit_role) == old_edit
assert m._model.data(experiment_index, display_role) == old_display
assert m._model.data(experiment_index, edit_role) == old_edit
# Model changes via display role
m._model.setData(phase_index, new_display, display_role)
assert m._model.data(phase_index, display_role) == new_display
assert m._model.data(phase_index, edit_role) == old_edit
m._model.setData(experiment_index, new_display, display_role)
assert m._model.data(experiment_index, display_role) == new_display
assert m._model.data(experiment_index, edit_role) == old_edit
# Model changes via edit role
m._model.setData(phase_index, new_edit, edit_role)
assert m._model.data(phase_index, display_role) == new_display
assert m._model.data(phase_index, edit_role) == old_edit
m._model.setData(experiment_index, new_edit, edit_role)
assert m._model.data(experiment_index, display_role) == new_display
assert m._model.data(experiment_index, edit_role) == old_edit
# Model changes via edit role outside min/max limits
m._model.setData(phase_index, -100, Qt.UserRole + 103)
assert m._model.data(phase_index, Qt.UserRole + 5) == -120
m._model.setData(phase_index, 100, Qt.UserRole + 103)
assert m._model.data(phase_index, Qt.UserRole + 6) == 120
m._model.setData(phase_index, 1000, Qt.UserRole + 103)
m._model.setData(phase_index, 1000, Qt.UserRole + 105)
m._model.setData(phase_index, 1000, Qt.UserRole + 106)
m._model.setData(phase_index, 100, Qt.UserRole + 103)
assert m._model.data(phase_index, Qt.UserRole + 5) == 80
m._model.setData(phase_index, -1000, Qt.UserRole + 103)
m._model.setData(phase_index, -1000, Qt.UserRole + 105)
m._model.setData(phase_index, -1000, Qt.UserRole + 106)
m._model.setData(phase_index, -100, Qt.UserRole + 103)
assert m._model.data(phase_index, Qt.UserRole + 6) == -80
m._model.setData(phase_index, 0, Qt.UserRole + 105)
m._model.setData(phase_index, 0, Qt.UserRole + 106)
m._model.setData(phase_index, 0, Qt.UserRole + 103)
assert m._model.data(phase_index, Qt.UserRole + 5) == -1
assert m._model.data(phase_index, Qt.UserRole + 6) == 1
m._model.setData(experiment_index, 0, Qt.UserRole + 105)
m._model.setData(experiment_index, 0, Qt.UserRole + 106)
m._model.setData(experiment_index, 0, Qt.UserRole + 103)
assert m._model.data(experiment_index, Qt.UserRole + 5) == -1
assert m._model.data(experiment_index, Qt.UserRole + 6) == 1
# ###################
# Check min parameter
# ###################
display_role = Qt.UserRole + 5
edit_role = Qt.UserRole + 105
old_display = -1
old_edit = None
new_display = -0.5
new_edit = -0.5
# Initial state
assert m._model.data(phase_index, display_role) == old_display
assert m._model.data(phase_index, edit_role) == old_edit
assert m._model.data(experiment_index, display_role) == old_display
assert m._model.data(experiment_index, edit_role) == old_edit
# Model changes via display role
m._model.setData(phase_index, new_display, display_role)
assert m._model.data(phase_index, display_role) == new_display
assert m._model.data(phase_index, edit_role) == old_edit
m._model.setData(experiment_index, new_display, display_role)
assert m._model.data(experiment_index, display_role) == new_display
assert m._model.data(experiment_index, edit_role) == old_edit
# Model changes via edit role
m._model.setData(phase_index, new_edit, edit_role)
assert m._model.data(phase_index, display_role) == new_display
assert m._model.data(phase_index, edit_role) == old_edit
m._model.setData(experiment_index, new_edit, edit_role)
assert m._model.data(experiment_index, display_role) == new_display
assert m._model.data(experiment_index, edit_role) == old_edit
# ###################
# Check max parameter
# ###################
display_role = Qt.UserRole + 6
edit_role = Qt.UserRole + 106
old_display = 1
old_edit = None
new_display = 0.5
new_edit = 0.5
# Initial state
assert m._model.data(phase_index, display_role) == old_display
assert m._model.data(phase_index, edit_role) == old_edit
assert m._model.data(experiment_index, display_role) == old_display
assert m._model.data(experiment_index, edit_role) == old_edit
# Model changes via display role
m._model.setData(phase_index, new_display, display_role)
assert m._model.data(phase_index, display_role) == new_display
assert m._model.data(phase_index, edit_role) == old_edit
m._model.setData(experiment_index, new_display, display_role)
assert m._model.data(experiment_index, display_role) == new_display
assert m._model.data(experiment_index, edit_role) == old_edit
# Model changes via edit role
m._model.setData(phase_index, new_edit, edit_role)
assert m._model.data(phase_index, display_role) == new_display
assert m._model.data(phase_index, edit_role) == old_edit
m._model.setData(experiment_index, new_edit, edit_role)
assert m._model.data(experiment_index, display_role) == new_display
assert m._model.data(experiment_index, edit_role) == old_edit