import unittest from datetime import datetime from pathlib import Path from PyQt5.QtCore import Qt from PyQt5.QtGui import QIcon, QColor from PyQt5.QtWidgets import QWidget from qtpy.QtTest import QTest from finalcif import VERSION from finalcif.appwindow import AppWindow from finalcif.gui.custom_classes import COL_DATA, COL_CIF, COL_EDIT from finalcif.tools.misc import unify_line_endings from tests.helpers import addr class TestNothingOpened(unittest.TestCase): """A CIF fle in a complete work folder""" def setUp(self) -> None: self.myapp = AppWindow(unit_test=True) self.myapp.running_inside_unit_test = True self.myapp.hide() self.myapp.setWindowIcon(QIcon('./icon/multitable.png')) self.myapp.setWindowTitle('FinalCif v{}'.format(VERSION)) Path('foo.cif').unlink(missing_ok=True) Path('cu_BruecknerJK_153F40_0m-finalcif.cif').unlink(missing_ok=True) def tearDown(self) -> None: self.myapp.close() def test_save_noting(self): self.myapp.save_current_cif_file() self.assertEqual(False, Path('cu_BruecknerJK_153F40_0m-finalcif.cif').exists()) class TestFileIsOpened(unittest.TestCase): """A CIF fle in a complete work folder""" def setUp(self) -> None: self.testcif = Path('tests/examples/work/cu_BruecknerJK_153F40_0m.cif').absolute() self.myapp = AppWindow(self.testcif, unit_test=True) self.myapp.running_inside_unit_test = True self.myapp.hide() self.myapp.setWindowIcon(QIcon('./icon/multitable.png')) self.myapp.setWindowTitle('FinalCif v{}'.format(VERSION)) Path('tests/examples/work/foo.cif').unlink(missing_ok=True) Path('tests/examples/work/cu_BruecknerJK_153F40_0m-finalcif.cif').unlink(missing_ok=True) def tearDown(self) -> None: Path('foo.cif').unlink(missing_ok=True) Path('tests/examples/work/cu_BruecknerJK_153F40_0m-finalcif.cif').unlink(missing_ok=True) self.myapp.close() def test_save_action(self): self.myapp.save_current_cif_file() self.assertEqual(True, Path('tests/examples/work/cu_BruecknerJK_153F40_0m-finalcif.cif').exists()) class TestWorkfolder(unittest.TestCase): """A CIF fle in a complete work folder""" def setUp(self) -> None: self.testcif = Path('tests/examples/work/cu_BruecknerJK_153F40_0m.cif').resolve() # TODO: Adapt this to the bahavior with the changes file: Path('tests/examples/work/cu_BruecknerJK_153F40_0m-finalcif_changes.cif').unlink(missing_ok=True) self.myapp = AppWindow(self.testcif, unit_test=True) self.myapp.equipment.import_equipment_from_file('test-data/Crystallographer_Details.cif') self.myapp.running_inside_unit_test = True self.myapp.hide() self.myapp.setWindowIcon(QIcon('./icon/multitable.png')) self.myapp.setWindowTitle('FinalCif v{}'.format(VERSION)) def tearDown(self) -> None: self.testcif.with_suffix('.ins').unlink(missing_ok=True) self.testcif.with_suffix('.lst').unlink(missing_ok=True) self.testcif.with_suffix('.2fcf').unlink(missing_ok=True) Path('tests/testcif_file.cif').unlink(missing_ok=True) Path('tests/examples/work/cu_BruecknerJK_153F40_0m-finalcif_changes.cif').unlink(missing_ok=True) self.myapp.close() def key_row(self, key: str) -> int: return self.myapp.ui.cif_main_table.row_from_key(key) def cell_widget(self, row: int, col: int) -> QWidget: return self.myapp.ui.cif_main_table.cellWidget(row, col) def cell_widget_class(self, row: int, col: int) -> str: return str(self.myapp.ui.cif_main_table.cellWidget(row, col).__class__) def get_combobox_items(self, row: int, col: int): widget = self.cell_widget(row, col) return [widget.itemText(i) for i in range(widget.count())] def cell_text(self, key: str, col: int) -> str: return unify_line_endings(self.myapp.ui.cif_main_table.getTextFromKey(key, col)) def equipment_click(self, field: str): listw = self.myapp.ui.EquipmentTemplatesListWidget self.myapp.ui.EquipmentTemplatesStackedWidget.setCurrentIndex(0) item = listw.findItems(field, Qt.MatchStartsWith)[0] listw.setCurrentItem(item) self.assertEqual(field, item.text()) rect = listw.visualItemRect(item) QTest.mouseDClick(listw.viewport(), Qt.LeftButton, Qt.NoModifier, rect.center()) # This is necessary: self.myapp.equipment.load_selected_equipment() def get_background_color(self, key: str, col: int) -> QColor: return self.myapp.ui.cif_main_table.itemFromKey(key, col).background().color() def testDataColumn(self): self.myapp.hide() # test of ccdc number added from email during load: self.assertEqual('1979688', self.cell_text('_database_code_depnum_ccdc_archive', COL_DATA)) # '_computing_structure_solution:' self.assertEqual('SHELXT (G. Sheldrick)', self.cell_text('_computing_structure_solution', COL_DATA)) self.assertEqual('direct', self.cell_text('_atom_sites_solution_primary', COL_DATA)) self.assertEqual('9624', self.cell_text('_cell_measurement_reflns_used', COL_DATA)) self.assertEqual('78.8605', self.cell_text('_cell_measurement_theta_max', COL_DATA)) self.assertEqual('2.547', self.cell_text('_cell_measurement_theta_min', COL_DATA)) # Test for auto-fill data: self.assertEqual('SAINT V8.40A', self.cell_text('_computing_cell_refinement', COL_DATA)) self.assertEqual('?', self.cell_text('_computing_cell_refinement', COL_CIF)) self.assertEqual('Bruker BIS V6.2.12/2019-08-12', self.cell_text('_computing_data_collection', COL_DATA)) self.assertEqual('SHELXT (G. Sheldrick)', self.cell_text('_computing_structure_solution', COL_DATA)) self.assertEqual('1.1', self.cell_text('_diffrn_source_current', COL_DATA)) self.assertEqual('50.0', self.cell_text('_diffrn_source_voltage', COL_DATA)) self.assertEqual('colourless', self.cell_text('_exptl_crystal_colour', COL_DATA)) self.assertEqual('plate', self.cell_text('_exptl_crystal_description', COL_DATA)) # _exptl_crystal_recrystallization_method Yellow: self.assertEqual('', self.cell_text('_exptl_crystal_recrystallization_method', COL_DATA)) # self.assertEqual('QPlainTextEdit {background-color: #faf796;}', # self.myapp.ui.cif_main_table.cellWidget(41, 1).styleSheet()) self.assertEqual( """Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.\nSheldrick, G.M. (2015). Acta Cryst. C71, 3-8.""", self.cell_text('_publ_section_references', COL_DATA)) self.assertEqual('geom', self.cell_text('_atom_sites_solution_hydrogens', 0)) self.assertEqual('', self.cell_text('_atom_sites_solution_hydrogens', COL_DATA)) self.assertEqual( """FinalCif V{} by Daniel Kratzert, Freiburg {}, https://dkratzert.de/finalcif.html""".format(VERSION, datetime.now().year), self.cell_text('_audit_creation_method', COL_DATA)) def test_abs_configuration_combo(self): self.assertEqual(10, self.key_row('_chemical_absolute_configuration')) self.assertEqual("", self.cell_widget_class(10, COL_CIF)) self.assertEqual("", self.cell_widget_class(10, COL_DATA)) self.assertEqual("", self.cell_widget_class(10, COL_EDIT)) def test_diffrn_radiation_type_combo(self): row = self.key_row('_diffrn_radiation_type') self.assertEqual("", self.cell_widget_class(row, COL_CIF)) self.assertEqual("", self.cell_widget_class(row, COL_DATA)) self.assertEqual("", self.cell_widget_class(row, COL_EDIT)) def test_diffrn_ambient_temperature_combo(self): row = self.key_row('_diffrn_ambient_temperature') self.assertEqual("", self.cell_widget_class(row, COL_CIF)) self.assertEqual("", self.cell_widget_class(row, COL_DATA)) self.assertEqual("", self.cell_widget_class(row, COL_EDIT)) def test_combo_items_ambient_temp(self): row = self.key_row('_diffrn_ambient_temperature') self.assertEqual( ['', '15(1)', '80(2)', '100(2)', '110(2)', '120(2)', '130(2)', '150(2)', '200(2)', '293.15(2)', '298(2)'], self.get_combobox_items(row, COL_EDIT)) def test_combo_items_radiation(self): row = self.key_row('_diffrn_radiation_type') self.assertEqual(['', 'Mo Kα', 'Cu Kα', 'Ag Kα', 'In Kα', 'Ga Kα', 'Fe Kα', 'W Kα'], self.get_combobox_items(row, COL_EDIT)) def test_ambient_conditions_combo(self): # Test if N~~2~ is correctly translated to N_2 row = self.key_row('_diffrn_ambient_environment') self.assertEqual('N₂', self.get_combobox_items(row, COL_EDIT)[1]) def test_combo_items_exptl_crystal_description(self): row = self.key_row('_exptl_crystal_description') self.assertEqual(['', 'block', 'needle', 'plate', 'prism', 'sphere'], self.get_combobox_items(row, COL_EDIT)) def test_combo_items_atom_sites_solution_primary(self): row = self.key_row('_atom_sites_solution_primary') self.assertEqual( ['', 'direct', 'vecmap', 'heavy', 'difmap', 'geom', 'disper', 'isomor', 'notdet', 'dual', 'iterative', 'other'], self.get_combobox_items(row, COL_EDIT)) def test_combo_items_exptl_crystal_colour(self): row = self.key_row('_exptl_crystal_colour') self.assertEqual( ['', 'colourless', 'white', 'black', 'yellow', 'red', 'blue', 'green', 'gray', 'pink', 'orange', 'violet', 'brown'], self.get_combobox_items(row, COL_EDIT)) def test_background_color_data(self): self.assertEqual('background-color: #d9ffc9;', self.myapp.ui.cif_main_table.widget_from_key('_computing_cell_refinement', COL_DATA).styleSheet()) self.assertEqual('background-color: #d9ffc9;', self.myapp.ui.cif_main_table.widget_from_key('_computing_data_collection', COL_DATA).styleSheet()) self.assertEqual('background-color: #d9ffc9;', self.myapp.ui.cif_main_table.widget_from_key('_computing_data_reduction', COL_DATA).styleSheet()) def test_background_color_theta_max(self): self.assertEqual('', self.myapp.ui.cif_main_table.widget_from_key('_cell_measurement_theta_max', COL_CIF).styleSheet()) self.assertEqual('background-color: #d9ffc9;', self.myapp.ui.cif_main_table.widget_from_key('_cell_measurement_theta_max', COL_DATA).styleSheet()) self.assertEqual('', self.myapp.ui.cif_main_table.widget_from_key('_cell_measurement_theta_max', COL_EDIT).styleSheet()) def test_color(self): self.assertEqual('', self.myapp.ui.cif_main_table.widget_from_key('_computing_molecular_graphics', COL_DATA).styleSheet()) def test_chemical_formula_moiety(self): self.assertEqual('?', self.cell_text('_chemical_formula_moiety', COL_CIF)) self.assertEqual('', self.cell_text('_chemical_formula_moiety', COL_DATA)) self.assertEqual('', self.cell_text('_chemical_formula_moiety', COL_EDIT)) def test_exptl_crystal_size(self): self.assertEqual('0.220', self.cell_text('_exptl_crystal_size_max', COL_DATA)) self.assertEqual('0.100', self.cell_text('_exptl_crystal_size_mid', COL_DATA)) self.assertEqual('0.040', self.cell_text('_exptl_crystal_size_min', COL_DATA)) def test_symmetry(self): self.assertEqual('18', self.cell_text('_space_group_IT_number', 0)) self.assertEqual('orthorhombic', self.cell_text('_space_group_crystal_system', 0)) self.assertEqual('P 21 21 2', self.cell_text('_space_group_name_H-M_alt', 0)) self.assertEqual('P 2 2ab', self.cell_text('_space_group_name_Hall', 0)) def test_abs_configuration(self): self.assertEqual('?', self.cell_text('_chemical_absolute_configuration', COL_CIF)) self.assertEqual('', self.cell_text('_chemical_absolute_configuration', COL_DATA)) self.assertEqual('', self.cell_text('_chemical_absolute_configuration', COL_EDIT)) self.assertIn('background-color: #faf796;', self.myapp.ui.cif_main_table.widget_from_key('_chemical_absolute_configuration', 1).styleSheet()) def allrows_test_key(self, key: str = '', results: list = None): # The results list is a list with three items for each data column in the main table. self.myapp.hide() for n, r in enumerate(results): # print(self.cell_text(key, n)) self.assertEqual(r, self.cell_text(key, n)) def test_equipment_click_machine(self): self.equipment_click('APEX2 QUAZAR') self.allrows_test_key('_diffrn_measurement_method', ['?', 'ω and ϕ scans', 'ω and ϕ scans']) self.allrows_test_key('_diffrn_measurement_specimen_support', ['?', 'MiTeGen micromount', 'MiTeGen micromount']) # unittest.SkipTest('') def test_equipment_click_machine_oxford_0(self): self.equipment_click('APEX2 QUAZAR') # We have a value which is new. So a row at start is created and only the CIF column is populated self.assertEqual('?', self.cell_text('_diffrn_measurement_ambient_temperature_device_make', COL_CIF)) def test_equipment_click_machine_oxford_1(self): self.equipment_click('APEX2 QUAZAR') self.assertEqual('Oxford Cryostream 800', self.cell_text('_diffrn_measurement_ambient_temperature_device_make', COL_DATA)) def test_equipment_click_machine_oxford_2(self): self.equipment_click('APEX2 QUAZAR') self.assertEqual('Oxford Cryostream 800', self.cell_text('_diffrn_measurement_ambient_temperature_device_make', COL_EDIT)) def test_equipment_click_author_address_0(self): # Check if click on author adds the address to second and third column: self.equipment_click('Crystallographer Details') self.assertEqual('?', self.cell_text('_audit_contact_author_address', COL_CIF)) def test_equipment_click_author_address_1(self): self.equipment_click('Crystallographer Details') self.assertEqual(unify_line_endings(addr), self.cell_text('_audit_contact_author_address', COL_DATA)) def test_equipment_click_author_address_2(self): self.equipment_click('Crystallographer Details') self.assertEqual(unify_line_endings(addr), self.cell_text('_audit_contact_author_address', COL_EDIT)) def test_contact_author_name_0(self): self.equipment_click('Crystallographer Details') self.assertEqual('?', self.cell_text('_audit_contact_author_name', COL_CIF)) def test_contact_author_name_1(self): self.equipment_click('Crystallographer Details') self.assertEqual('Dr. Daniel Kratzert', self.cell_text('_audit_contact_author_name', COL_DATA)) def test_contact_author_name_2(self): self.equipment_click('Crystallographer Details') self.assertEqual('Dr. Daniel Kratzert', self.cell_text('_audit_contact_author_name', COL_EDIT)) def test_contact_author_cellwidget_bevore_click(self): self.assertEqual(self.myapp.ui.cif_main_table.vheaderitems[5], '_audit_contact_author_name') self.assertEqual('', self.myapp.ui.cif_main_table.getText(5, COL_DATA)) def test_contact_author_cellwidget_after(self): self.equipment_click('Crystallographer Details') self.assertEqual(self.myapp.ui.cif_main_table.vheaderitems[5], '_audit_contact_author_name') self.assertEqual('Dr. Daniel Kratzert', self.myapp.ui.cif_main_table.getText(5, COL_DATA)) self.assertEqual("", self.cell_widget_class(5, COL_CIF)) self.assertEqual("", self.cell_widget_class(5, COL_DATA)) self.assertEqual("", self.cell_widget_class(5, COL_EDIT)) def test_addr(self): self.assertNotEqual(unify_line_endings(addr), self.cell_text('_audit_contact_author_address', COL_EDIT)) def test_addr_after_author_click_0(self): self.equipment_click('Crystallographer Details') self.assertEqual(unify_line_endings(addr), self.cell_text('_audit_contact_author_address', COL_EDIT)) def test_addr_after_author_click_1(self): self.equipment_click('Crystallographer Details') self.assertEqual(unify_line_endings(addr), self.cell_text('_audit_contact_author_address', COL_DATA)) def test_addr_after_author_click_2(self): self.equipment_click('Crystallographer Details') self.assertEqual('?', self.cell_text('_audit_contact_author_address', COL_CIF)) def test_edit_values_and_save(self): self.myapp.hide() self.myapp.ui.cif_main_table.setText(key='_atom_sites_solution_primary', column=2, txt='test1ä') self.myapp.ui.cif_main_table.setText(key='_atom_sites_solution_secondary', column=2, txt='test2ö') self.myapp.ui.cif_main_table.setText(key='_audit_contact_author_address', column=2, txt='test3ü') self.myapp.ui.cif_main_table.setText(key='_audit_contact_author_email', column=2, txt='test4ß') self.myapp.ui.cif_main_table.setText(key='_diffrn_measurement_method', column=2, txt='test 12 Å') self.myapp.save_current_cif_file() self.myapp.ui.cif_main_table.setRowCount(0) self.myapp.load_cif_file(self.myapp.cif.finalcif_file) # test if data is still the same: # The character is quoted in the cif file: self.assertEqual(r'test 12 \%A', self.myapp.cif['_diffrn_measurement_method']) # And unquoted in the application: self.assertEqual(r'test 12 Å', self.cell_text(key='_diffrn_measurement_method', col=0)) self.assertEqual('test1ä', self.cell_text(key='_atom_sites_solution_primary', col=0)) self.assertEqual(r'test1\"a', self.myapp.cif['_atom_sites_solution_primary']) self.assertEqual('test2ö', self.cell_text(key='_atom_sites_solution_secondary', col=0)) self.assertEqual('test3ü', self.cell_text(key='_audit_contact_author_address', col=0)) self.assertEqual('test4ß', self.cell_text(key='_audit_contact_author_email', col=0)) def test_rename_data_tag(self): self.myapp.hide() self.myapp.ui.datanameComboBox.setEditText('foo_bar_yes') self.myapp.ui.SaveCifButton.click() self.myapp.ui.BackPushButton.click() pair = self.myapp.cif.block.find_pair('_vrf_PLAT307_foo_bar_yes') erg = ['_vrf_PLAT307_foo_bar_yes', ';\r\nPROBLEM: Isolated Metal Atom found in Structure (Unusual) Ga1 Check\r\nRESPONSE: foobar\r\n;'] erg = [x.replace("\n", "").replace("\r", "") for x in erg] pair = [x.replace("\n", "").replace("\r", "") for x in pair] self.assertEqual(erg, pair) self.myapp.cif.finalcif_file.unlink(missing_ok=True) class TestWorkfolderOtherCifName(unittest.TestCase): """A CIF fle in a complete work folder""" def setUp(self) -> None: self.testcif = Path('tests/examples/work/p21c.cif').resolve() self.myapp = AppWindow(self.testcif, unit_test=True) self.myapp.equipment.import_equipment_from_file('test-data/Crystallographer_Details.cif') self.myapp.running_inside_unit_test = True self.myapp.hide() self.myapp.setWindowIcon(QIcon('./icon/multitable.png')) self.myapp.setWindowTitle('FinalCif v{}'.format(VERSION)) def cell_text(self, key: str, col: int) -> str: return unify_line_endings(self.myapp.ui.cif_main_table.getTextFromKey(key, col)) def tearDown(self) -> None: self.testcif.with_suffix('.ins').unlink(missing_ok=True) self.testcif.with_suffix('.lst').unlink(missing_ok=True) self.testcif.with_suffix('.2fcf').unlink(missing_ok=True) Path('tests/testcif_file.cif').unlink(missing_ok=True) self.myapp.close() def testDataColumn(self): self.myapp.hide() # test of ccdc number added from email during load: self.assertEqual('1979688', self.cell_text('_database_code_depnum_ccdc_archive', COL_DATA)) # '_computing_structure_solution:' self.assertEqual('SHELXT (G. Sheldrick)', self.cell_text('_computing_structure_solution', COL_DATA)) self.assertEqual('direct', self.cell_text('_atom_sites_solution_primary', COL_DATA)) self.assertEqual('9624', self.cell_text('_cell_measurement_reflns_used', COL_DATA)) self.assertEqual('78.8605', self.cell_text('_cell_measurement_theta_max', COL_DATA)) self.assertEqual('2.547', self.cell_text('_cell_measurement_theta_min', COL_DATA)) # Test for auto-fill data: self.assertEqual('SAINT V8.40A', self.cell_text('_computing_cell_refinement', COL_DATA)) self.assertEqual('?', self.cell_text('_computing_cell_refinement', COL_CIF)) self.assertEqual('Bruker BIS V6.2.12/2019-08-12', self.cell_text('_computing_data_collection', COL_DATA)) self.assertEqual('SHELXT (G. Sheldrick)', self.cell_text('_computing_structure_solution', COL_DATA)) self.assertEqual('1.1', self.cell_text('_diffrn_source_current', COL_DATA)) self.assertEqual('50.0', self.cell_text('_diffrn_source_voltage', COL_DATA)) self.assertEqual('colourless', self.cell_text('_exptl_crystal_colour', COL_DATA)) self.assertEqual('plate', self.cell_text('_exptl_crystal_description', COL_DATA)) # _exptl_crystal_recrystallization_method Yellow: self.assertEqual('', self.cell_text('_exptl_crystal_recrystallization_method', COL_DATA)) self.assertEqual('background-color: #faf796;', self.myapp.ui.cif_main_table.cellWidget(41, 1).styleSheet()) self.assertEqual( """Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.\nSheldrick, G.M. (2015). Acta Cryst. C71, 3-8.""", self.cell_text('_publ_section_references', COL_DATA)) self.assertEqual('geom', self.cell_text('_atom_sites_solution_hydrogens', 0)) self.assertEqual('', self.cell_text('_atom_sites_solution_hydrogens', COL_DATA)) self.assertEqual( """FinalCif V{} by Daniel Kratzert, Freiburg {}, https://dkratzert.de/finalcif.html""".format(VERSION, datetime.now().year), self.cell_text('_audit_creation_method', COL_DATA)) if __name__ == '__main__': unittest.main()