class TablesTestMixin():
def setUp(self) -> None:
os.chdir(Path(__file__).absolute().parent.parent)
self.testcif = Path('tests/examples/1979688.cif').absolute()
self.myapp = AppWindow(self.testcif)
self.myapp.ui.HAtomsCheckBox.setChecked(False)
self.myapp.ui.ReportTextCheckBox.setChecked(False)
self.myapp.ui.PictureWidthDoubleSpinBox.setValue(0.0)
# make sure to use no template:
self.myapp.ui.TemplatesListWidget.setCurrentRow(0)
self.myapp.running_inside_unit_test = True
self.myapp.hide()
self.reportdoc = Path('report_' + self.testcif.stem + '-finalcif.docx')
self.report_zip = Path(self.testcif.stem + '-finalcif.zip')
self.myapp.hide()
app.processEvents()
def tearDown(self) -> None:
self.myapp.final_cif_file_name.unlink(missing_ok=True)
self.reportdoc.unlink(missing_ok=True)
self.report_zip.unlink(missing_ok=True)
self.myapp.ui.ReportTextCheckBox.setChecked(False)
self.myapp.ui.HAtomsCheckBox.setChecked(False)
self.myapp.ui.PictureWidthDoubleSpinBox.setValue(7.5)
self.myapp.close()
class TestFileIsOpened(unittest.TestCase):
"""A CIF fle in a complete work folder"""
def setUp(self) -> None:
os.chdir(Path(__file__).absolute().parent.parent)
self.testcif = Path(
'tests/examples/work/cu_BruecknerJK_153F40_0m.cif').absolute()
self.myapp = AppWindow(self.testcif)
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:
Path('foo.cif').unlink(missing_ok=True)
Path('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('cu_BruecknerJK_153F40_0m-finalcif.cif').exists())
def test_save_file(self):
self.myapp.save_current_cif_file('foo.cif')
self.assertEqual(True, Path('foo.cif').exists())
class TestOptions(unittest.TestCase):
def setUp(self) -> None:
self.myapp = AppWindow()
self.myapp.running_inside_unit_test = True
self.myapp.ui.HAtomsCheckBox.setChecked(False)
self.myapp.ui.ReportTextCheckBox.setChecked(False)
self.myapp.ui.PictureWidthDoubleSpinBox.setValue(0.0)
self.myapp.hide()
def tearDown(self) -> None:
self.myapp.ui.HAtomsCheckBox.setChecked(False)
self.myapp.ui.ReportTextCheckBox.setChecked(False)
self.myapp.ui.PictureWidthDoubleSpinBox.setValue(0.0)
self.myapp.close()
def test_save_picture_with(self):
self.assertEqual(self.myapp.ui.PictureWidthDoubleSpinBox.value(), 0.0)
self.myapp.ui.PictureWidthDoubleSpinBox.setValue(7.6)
self.assertEqual(self.myapp.options.picture_width, 7.6)
self.myapp.ui.PictureWidthDoubleSpinBox.setValue(12.5)
self.assertEqual(self.myapp.options.picture_width, 12.5)
def test_without_h(self):
self.assertEqual(self.myapp.ui.HAtomsCheckBox.isChecked(), False)
self.myapp.ui.HAtomsCheckBox.setChecked(True)
self.assertEqual(self.myapp.options.without_h, True)
self.myapp.ui.HAtomsCheckBox.setChecked(False)
self.assertEqual(self.myapp.options.without_h, False)
def test_report_text(self):
self.assertEqual(self.myapp.ui.ReportTextCheckBox.isChecked(), False)
self.myapp.ui.ReportTextCheckBox.setChecked(True)
self.assertEqual(self.myapp.options.report_text, False)
self.myapp.ui.ReportTextCheckBox.setChecked(False)
self.assertEqual(self.myapp.options.report_text, True)
def test_checkcif_url(self):
self.assertEqual(
self.myapp.ui.CheckCIFServerURLTextedit.text(),
'https://checkcif.iucr.org/cgi-bin/checkcif_with_hkl')
self.myapp.ui.CheckCIFServerURLTextedit.setText('foobar')
self.assertEqual(self.myapp.options.checkcif_url, 'foobar')
def test_option_picture_width(self):
self.myapp.ui.PictureWidthDoubleSpinBox.setValue(0.0)
# a width od < 0.001 defaults to 7.5 cm
self.assertEqual(self.myapp.options.picture_width, 7.5)
#
self.myapp.ui.PictureWidthDoubleSpinBox.setValue(7.6)
self.assertEqual(self.myapp.options.picture_width, 7.6)
def test_without_H_option(self):
self.myapp.ui.HAtomsCheckBox.setChecked(False)
self.assertEqual(self.myapp.options.without_h, False)
class TestCheckCifHTML(unittest.TestCase):
def setUp(self) -> None:
os.chdir(Path(__file__).absolute().parent.parent)
self.myapp = AppWindow(Path('tests/examples/work/cu_BruecknerJK_153F40_0m.cif').absolute())
self.myapp.hide() # For full screen view
self.resobj = Path('checkcif-' + strip_finalcif_of_name(self.myapp.cif.fileobj.stem) + '-finalcif.html')
def tearDown(self) -> None:
self.resobj.unlink(missing_ok=True)
self.myapp.final_cif_file_name.unlink(missing_ok=True)
Path('platon.out').unlink(missing_ok=True)
Path('check.def').unlink(missing_ok=True)
Path('cu_BruecknerJK_153F40_0m-finalcif.chk').unlink(missing_ok=True)
Path('cu_BruecknerJK_153F40_0m-finalcif.gif').unlink(missing_ok=True)
Path('cu_BruecknerJK_153F40_0m-finalcif.ins').unlink(missing_ok=True)
Path('cu_BruecknerJK_153F40_0m-finalcif.lst').unlink(missing_ok=True)
Path('checkcif-cu_BruecknerJK_153F40_0m-finalcif.html').unlink(missing_ok=True)
Path('checkcif-cu_BruecknerJK_153F40_0m-finalcif.pdf').unlink(missing_ok=True)
Path('checkpdf-cu_BruecknerJK_153F40_0m-finalcif.html').unlink(missing_ok=True)
self.myapp.close()
def equipment_click(self, field: str):
self.myapp.ui.EquipmentTemplatesStackedWidget.setCurrentIndex(0)
item = self.myapp.ui.EquipmentTemplatesListWidget.findItems(field, Qt.MatchStartsWith)[0]
self.myapp.ui.EquipmentTemplatesListWidget.setCurrentItem(item)
self.myapp.equipment.load_selected_equipment()
@unittest.skip('temporary skip')
def test_checkcif_html(self):
"""Runs a html checkcif without hkl and compares the result with the html file."""
self.maxDiff = None
self.equipment_click('D8 VENTURE')
self.equipment_click('Crystallographer Details')
self.myapp.ui.cif_main_table.setText(key='_chemical_absolute_configuration', txt='ad', column=COL_EDIT)
# Remember: This test is without structure factors!
self.myapp.ui.structfactCheckBox.setChecked(True)
QTest.mouseClick(self.myapp.ui.CheckcifHTMLOnlineButton, Qt.LeftButton, Qt.NoModifier)
time.sleep(5)
# this is the file on github:
html_as_it_is_expected = Path('checkcif-' + strip_finalcif_of_name(self.myapp.cif.fileobj.stem) + '-test.html')
htmlfile = html_as_it_is_expected.read_text().splitlines()[28:-13]
# this is the new downloadad file
result = self.resobj.read_text().splitlines()[28:-13]
self.assertEqual(htmlfile, result)
class TestStausBarWithGraphics(unittest.TestCase):
def setUp(self) -> None:
self.myapp = AppWindow()
self.myapp.running_inside_unit_test = True
self.myapp.setWindowIcon(QIcon('./icon/multitable.png'))
self.myapp.setWindowTitle('FinalCif v{}'.format(VERSION))
self.status = StatusBar(self.myapp.ui)
self.myapp.hide()
def tearDown(self) -> None:
self.myapp.close()
def test_show_hello(self):
self.status.show_message('Hello!')
self.assertEqual('Hello!', self.status.current_message)
def test_show_list(self):
self.status.show_message(['Hello', 'world!'])
self.assertEqual('Hello world!', self.status.current_message)
def test_show_2s(self):
self.status.show_message('foobar', timeout=1)
self.assertEqual('foobar', self.status.current_message)
class TestNothingOpened(unittest.TestCase):
"""A CIF fle in a complete work folder"""
def setUp(self) -> None:
os.chdir(Path(__file__).absolute().parent.parent)
self.myapp = AppWindow()
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())
def test_save_file(self):
self.myapp.save_current_cif_file('foo.cif')
self.assertEqual(False, Path('foo.cif').exists())
class TestLoops(unittest.TestCase):
def setUp(self) -> None:
os.chdir(Path(__file__).resolve().parent.parent)
self.testcif = Path('tests/examples/1979688.cif').resolve()
self.myapp = AppWindow(self.testcif)
self.myapp.running_inside_unit_test = True
self.myapp.hide() # For full screen view
self.myapp.ui.LoopsPushButton.click()
def tearDown(self) -> None:
self.myapp.final_cif_file_name.unlink(missing_ok=True)
self.myapp.close()
def get_index_of(self, loopkey: str = ''):
tabw: QTabWidget = self.myapp.ui.LoopsTabWidget
tab = -1
for tab in range(tabw.count()):
if tabw.tabText(tab).startswith(loopkey):
break
else:
tab = -1
return tab
def test_get_index_of_tab(self):
self.assertEqual(2, self.get_index_of('CIF Author'))
def test_loop_data(self):
index = self.myapp.ui.LoopsTabWidget.widget(self.get_index_of('Citations')).model().index(0, 1)
self.assertEqual('10.1021/acs.orglett.0c01078', index.data())
def test_loop_data_atoms_aniso(self):
index = self.myapp.ui.LoopsTabWidget.widget(self.get_index_of('Displacement Para')).model().index(0, 1)
self.assertEqual('0.0161(10)', index.data())
def test_loop_audit_author_name(self):
index = self.myapp.ui.LoopsTabWidget.widget(self.get_index_of('CIF Author')).model().index(0, 0)
self.assertEqual('Daniel Kratzert', index.data())
def test_loop_audit_author_address(self):
index = self.myapp.ui.LoopsTabWidget.widget(self.get_index_of('CIF Author')).model().index(0, 1)
self.assertEqual(unify_line_endings('University of Freiburg\nGermany'), unify_line_endings(index.data()))
def test_loop_dots(self):
index = self.myapp.ui.LoopsTabWidget.widget(self.get_index_of('Bonds')).model().index(1, 3)
self.assertEqual('.', index.data())
def test_loop_question_marks(self):
index = self.myapp.ui.LoopsTabWidget.widget(self.get_index_of('Bonds')).model().index(1, 4)
self.assertEqual('?', index.data())
def test_loop_no_edit(self):
self.myapp.ui.SaveCifButton.click()
c = CifContainer(self.myapp.final_cif_file_name)
self.assertEqual('0.0181', c.loops[3].val(0, 2))
def test_loop_edit_one_single_field(self):
model = self.myapp.ui.LoopsTabWidget.widget(self.get_index_of('Scattering')).model()
print(self.myapp.ui.LoopsTabWidget.tabText(4))
model.setData(model.index(0, 2), 'foo bar', role=Qt.EditRole)
self.myapp.ui.SaveCifButton.click()
c = CifContainer(self.myapp.final_cif_file_name)
self.assertEqual('foo bar', as_string(c.loops[3].val(0, 2)))
class TestMainTableFieldBehavior(unittest.TestCase):
def setUp(self) -> None:
os.chdir(Path(__file__).absolute().parent.parent)
self.testcif = Path('tests/examples/1979688.cif').absolute()
self.myapp = AppWindow(self.testcif)
self.myapp.running_inside_unit_test = True
self.myapp.hide() # For full screen view
def tearDown(self) -> None:
self.myapp.final_cif_file_name.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) -> str:
return str(self.myapp.ui.cif_main_table.cellWidget(row, col).__class__)
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):
self.myapp.ui.EquipmentTemplatesStackedWidget.setCurrentIndex(0)
item = self.myapp.ui.EquipmentTemplatesListWidget.findItems(
field, Qt.MatchStartsWith)[0]
self.myapp.ui.EquipmentTemplatesListWidget.setCurrentItem(item)
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 test_rowcounts(self):
self.assertEqual(130, self.myapp.ui.cif_main_table.rowCount())
def test_delete_row(self):
self.myapp.ui.cif_main_table.delete_row(
self.key_row('_audit_update_record'))
self.assertEqual(129, self.myapp.ui.cif_main_table.rowCount())
def test_delete_and_reappear(self):
self.myapp.ui.cif_main_table.delete_row(16)
# cline count stays the same:
self.assertEqual(130, self.myapp.ui.cif_main_table.rowCount())
self.assertEqual(
'?', self.cell_text('_atom_sites_solution_primary', COL_CIF))
# method comes from solution program now:
self.assertEqual(
'direct', self.cell_text('_atom_sites_solution_primary', COL_DATA))
# This is an essential key, it reappears after reload:
self.assertEqual(0, self.key_row('_atom_sites_solution_primary'))
def test_get_text_from_item(self):
self.assertEqual('geom',
self.myapp.ui.cif_main_table.item(15, COL_CIF).text())
self.assertEqual(
'',
self.myapp.ui.cif_main_table.item(15, COL_DATA).text())
self.assertEqual(
'',
self.myapp.ui.cif_main_table.item(15, COL_EDIT).text())
def test_get_text_by_key(self):
self.assertEqual(
'geom', self.cell_text('_atom_sites_solution_hydrogens', COL_CIF))
self.assertEqual(
'', self.cell_text('_atom_sites_solution_hydrogens', COL_DATA))
self.assertEqual(
'', self.cell_text('_atom_sites_solution_hydrogens', COL_EDIT))
def test_CCDC_in_equipment_list(self):
self.assertEqual(
'CCDC number',
self.myapp.ui.EquipmentTemplatesListWidget.item(1).text())
def test_load_equipment(self):
# make sure contact author is selected
self.equipment_click('Crystallographer Details')
# It is important here, that the first column has '*****@*****.**' in it:
self.assertEqual(
'?',
self.myapp.ui.cif_main_table.getTextFromKey(
'_audit_contact_author_email', COL_CIF))
self.assertEqual(
'*****@*****.**',
self.myapp.ui.cif_main_table.getTextFromKey(
'_audit_contact_author_email', COL_DATA))
self.assertEqual(
'*****@*****.**',
self.myapp.ui.cif_main_table.getTextFromKey(
'_audit_contact_author_email', COL_EDIT))
def test_field_types(self):
self.assertEqual(
"<class 'gui.custom_classes.MyTableWidgetItem'>",
str(
self.myapp.ui.cif_main_table.itemFromKey(
'_atom_sites_solution_hydrogens', COL_CIF).__class__))
self.assertEqual(
"<class 'NoneType'>",
str(
self.myapp.ui.cif_main_table.widget_from_key(
'_atom_sites_solution_hydrogens', COL_CIF).__class__))
def test_combobox_field(self):
self.assertEqual(
"<class 'gui.custom_classes.MyComboBox'>",
str(
self.myapp.ui.cif_main_table.widget_from_key(
'_atom_sites_solution_hydrogens', COL_EDIT).__class__))
def test_plaintextedit_field(self):
self.assertEqual(
"<class 'gui.custom_classes.MyQPlainTextEdit'>",
str(
self.myapp.ui.cif_main_table.widget_from_key(
'_audit_contact_author_address', COL_CIF).__class__))
self.assertEqual(
"<class 'gui.custom_classes.MyQPlainTextEdit'>",
str(
self.myapp.ui.cif_main_table.widget_from_key(
'_audit_contact_author_address', COL_DATA).__class__))
self.assertEqual(
"<class 'gui.custom_classes.MyQPlainTextEdit'>",
str(
self.myapp.ui.cif_main_table.widget_from_key(
'_audit_contact_author_address', COL_EDIT).__class__))
class MyTestCase(unittest.TestCase):
def setUp(self) -> None:
current_file_path()
self.testcif = Path('tests/examples/1979688.cif').resolve()
self.app = AppWindow(self.testcif)
self.app.running_inside_unit_test = True
self.app.hide()
self.author = {
'address': 'address',
'footnote': 'footnote',
'email': 'email',
'name': 'name',
'orcid': 'orcid',
'phone': 'phone',
'contact': True
}
def tearDown(self) -> None:
current_file_path()
Path('tests/other_templates/testexport_author.cif').unlink(
missing_ok=True)
self.app.close()
def _import_testauthor(self):
# To be used in other tests
self.app.authors.import_author('../other_templates/AATest_Author.cif')
self.app.ui.LoopTemplatesListWidget.setCurrentRow(0)
def test_selected_loop_without_selection(self):
self.assertEqual(self.app.authors.get_selected_loop_name(), '')
def test_selected_loop_with_selection(self):
self._delete_test_author()
self._import_testauthor()
self.assertEqual('AATest Author',
self.app.authors.get_selected_loop_name())
def _delete_test_author(self, name='AATest Author'):
self._select_row_of_author(name)
self.app.ui.DeleteLoopAuthorTemplateButton.click()
self.assertNotEqual('AATest Author',
self.app.authors.get_selected_loop_name())
def _select_row_of_author(self, name):
listw = self.app.ui.LoopTemplatesListWidget
for row in range(listw.count()):
listw.setCurrentRow(row)
if listw.currentItem().text().startswith(name):
break
def test_export_selected_author(self):
self._delete_test_author()
self._import_testauthor()
self.app.authors.export_author_template(
'../other_templates/testexport_author.cif')
self.assertEqual(
True,
Path('../other_templates/testexport_author.cif').exists())
self.assertEqual(
Path('../other_templates/testexport_author.cif').read_text(),
Path('../other_templates/testexport_author.cif').read_text())
def test_set_name(self):
self.app.ui.FullNameLineEdit.setText('test')
self.assertEqual('test',
self.app.authors.get_author_info().get('name'))
def test_set_contact_author(self):
self.assertEqual(False, self.app.ui.ContactAuthorCheckBox.isChecked())
self.app.ui.ContactAuthorCheckBox.setChecked(True)
self.assertEqual(True,
self.app.authors.get_author_info().get('contact'))
def test_set_address(self):
self.app.ui.AddressTextedit.setText('Eine Adresse 1')
self.assertEqual("'Eine Adresse 1'",
self.app.authors.get_author_info().get('address'))
def test_set_footnote(self):
self.app.ui.FootNoteLineEdit.setText('notex')
self.assertEqual('notex',
self.app.authors.get_author_info().get('footnote'))
def test_set_email(self):
self.app.ui.EMailLineEdit.setText('*****@*****.**')
self.assertEqual('*****@*****.**',
self.app.authors.get_author_info().get('email'))
def test_set_orcid(self):
self.app.ui.ORCIDLineEdit.setText('12345a')
self.assertEqual('12345a',
self.app.authors.get_author_info().get('orcid'))
def test_set_phone(self):
self.app.ui.PhoneLineEdit.setText('12345a')
self.assertEqual('12345a',
self.app.authors.get_author_info().get('phone'))
def test_set_foo(self):
self.assertEqual(None, self.app.authors.get_author_info().get('foo'))
def test_set_author_info(self):
self.app.authors.set_author_info(self.author)
self.assertEqual('name', self.app.ui.FullNameLineEdit.text())
self.assertEqual('address', self.app.ui.AddressTextedit.toPlainText())
self.assertEqual('email', self.app.ui.EMailLineEdit.text())
self.assertEqual('orcid', self.app.ui.ORCIDLineEdit.text())
self.assertEqual('footnote', self.app.ui.FootNoteLineEdit.text())
self.assertEqual('phone', self.app.ui.PhoneLineEdit.text())
self.assertEqual(True, self.app.ui.ContactAuthorCheckBox.isChecked())
def test_set_author_info_and_clear(self):
self.app.authors.set_author_info(self.author)
self.app.authors.clear_fields()
self.assertEqual('', self.app.ui.FullNameLineEdit.text())
self.assertEqual('', self.app.ui.AddressTextedit.toPlainText())
self.assertEqual('', self.app.ui.EMailLineEdit.text())
self.assertEqual('', self.app.ui.ORCIDLineEdit.text())
self.assertEqual('', self.app.ui.FootNoteLineEdit.text())
self.assertEqual('', self.app.ui.PhoneLineEdit.text())
self.assertEqual(False, self.app.ui.ContactAuthorCheckBox.isChecked())
def test_save_author(self):
pass
class TestWorkfolder(unittest.TestCase):
"""A CIF fle in a complete work folder"""
def setUp(self) -> None:
os.chdir(Path(__file__).absolute().parent.parent)
self.testcif = Path(
'tests/examples/work/cu_BruecknerJK_153F40_0m.cif').absolute()
self.myapp = AppWindow(self.testcif)
self.myapp.hide()
self.myapp.setWindowIcon(QIcon('./icon/multitable.png'))
self.myapp.setWindowTitle('FinalCif v{}'.format(VERSION))
def tearDown(self) -> None:
Path(self.testcif.stem + '.ins').unlink(missing_ok=True)
Path(self.testcif.stem + '.lst').unlink(missing_ok=True)
Path(self.testcif.stem + '.2fcf').unlink(missing_ok=True)
Path('testcif_file.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())
app.processEvents()
# 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://github.com/dkratzert/FinalCif"""
.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("<class 'NoneType'>",
self.cell_widget_class(10, COL_CIF))
self.assertEqual("<class 'NoneType'>",
self.cell_widget_class(10, COL_DATA))
self.assertEqual("<class 'gui.custom_classes.MyComboBox'>",
self.cell_widget_class(10, COL_EDIT))
def test_diffrn_radiation_type_combo(self):
row = self.key_row('_diffrn_radiation_type')
self.assertEqual("<class 'NoneType'>",
self.cell_widget_class(row, COL_CIF))
self.assertEqual("<class 'NoneType'>",
self.cell_widget_class(row, COL_DATA))
self.assertEqual("<class 'gui.custom_classes.MyComboBox'>",
self.cell_widget_class(row, COL_EDIT))
def test_diffrn_ambient_temperature_combo(self):
row = self.key_row('_diffrn_ambient_temperature')
self.assertEqual("<class 'NoneType'>",
self.cell_widget_class(row, COL_CIF))
self.assertEqual("<class 'NoneType'>",
self.cell_widget_class(row, COL_DATA))
self.assertEqual("<class 'gui.custom_classes.MyComboBox'>",
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 K\\a', 'Cu K\\a', 'Ag K\\a'],
self.get_combobox_items(row, COL_EDIT))
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(
light_green,
self.get_background_color('_computing_cell_refinement', COL_DATA))
self.assertEqual(
light_green,
self.get_background_color('_computing_data_collection', COL_DATA))
self.assertEqual(
light_green,
self.get_background_color('_computing_data_reduction', COL_DATA))
self.assertEqual(
QColor(0, 0, 0, 255),
self.get_background_color('_computing_molecular_graphics',
COL_DATA))
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_background_color_theta_max(self):
self.assertEqual(
(0, 0, 0, 255),
self.get_background_color('_cell_measurement_theta_max',
COL_CIF).getRgb())
self.assertEqual(
light_green,
self.get_background_color('_cell_measurement_theta_max', COL_DATA))
self.assertEqual(
(0, 0, 0, 255),
self.get_background_color('_cell_measurement_theta_max',
COL_EDIT).getRgb())
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.assertEqual(
yellow,
self.myapp.ui.cif_main_table.itemFromKey(
'_chemical_absolute_configuration', 1).background().color())
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('_olex2_diffrn_ambient_temperature_device',
COL_CIF))
def test_equipment_click_machine_oxford_1(self):
self.equipment_click('APEX2 QUAZAR')
self.assertEqual(
'Oxford Cryostream 800',
self.cell_text('_olex2_diffrn_ambient_temperature_device',
COL_DATA))
def test_equipment_click_machine_oxford_2(self):
self.equipment_click('APEX2 QUAZAR')
self.assertEqual(
'Oxford Cryostream 800',
self.cell_text('_olex2_diffrn_ambient_temperature_device',
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("<class 'NoneType'>",
self.cell_widget_class(5, COL_CIF))
self.assertEqual("<class 'NoneType'>",
self.cell_widget_class(5, COL_DATA))
self.assertEqual("<class 'NoneType'>",
self.cell_widget_class(5, COL_EDIT))
def test_addr_after_author_click(self):
self.assertNotEqual(
unify_line_endings(addr),
self.cell_text('_audit_contact_author_address', COL_EDIT))
self.equipment_click('Crystallographer Details')
self.assertEqual(
unify_line_endings(addr),
self.cell_text('_audit_contact_author_address', COL_EDIT))
self.assertEqual(
unify_line_endings(addr),
self.cell_text('_audit_contact_author_address', COL_DATA))
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')
cif = Path('testcif_file.cif')
self.myapp.save_current_cif_file(cif.name)
self.myapp.ui.cif_main_table.setRowCount(0)
self.myapp.load_cif_file(cif)
# 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'test1a\"',
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.datnameLineEdit.setText('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.final_cif_file_name.unlink()
