def populate_molecule_list(self):
"""
Extract the name of each molocule that hapi has data on and add it to the molecule list.
"""
# Make sure that molecule meta has had it's static members initialized initialized.
self.molecules_current_molecule.addItems(MoleculeMeta.all_names_sorted_by_hitran_id())
self.completer: QCompleter = QCompleter(MoleculeMeta.all_aliases(), self)
self.completer.setCaseSensitivity(QtCore.Qt.CaseInsensitive)
self.molecules_current_molecule.setEditable(True)
self.molecules_current_molecule.setCompleter(self.completer)
def __on_molecules_current_text_changed(self, *_args):
molecule = MoleculeMeta(self.molecules_current_molecule.currentText())
if not molecule.is_populated():
return
if self.molecule_info is not None:
for i in reversed(range(self.molecule_container.count())):
self.molecule_container.itemAt(i).widget().setParent(None)
self.molecule_info = MoleculeInfoWidget(self.molecules_current_molecule.currentText(), self)
self.molecule_container.addWidget(self.molecule_info)
def create_alias_list(meta_objs: List[Dict]):
mids = set(map(lambda m: m['molecule_id'], meta_objs))
aliases = set()
ambiguous_aliases = set()
for mid in mids:
mm = MoleculeMeta(mid)
if not mm.populated:
continue # I don't think this will ever happen?
def try_add_alias(alias_str):
if alias_str in aliases:
ambiguous_aliases.add(alias_str)
else:
aliases.add(alias_str)
for alias in mm.aliases:
try_add_alias(alias.alias)
try_add_alias(mm.inchi)
try_add_alias(mm.inchikey)
for alias in ambiguous_aliases:
aliases.remove(alias)
CrossSectionMeta.__XSC_ALIASES = aliases
def get_selected_molecule_id(self) -> Optional[int]:
selected_molecule_name = self.molecule.currentText()
mid = MoleculeMeta(selected_molecule_name)
if mid.populated:
return mid.id
else:
return None
def all_names_sorted_by_hitran_id() -> List[str]:
molecules = list(
filter(
lambda m: m.populated,
map(lambda m: MoleculeMeta(m), CrossSectionMeta.__XSC_NAMES)))
return list(
map(lambda m: m.name, sorted(molecules, key=lambda m: m.id)))
def generate_availability_():
Config.data_folder = "__temp_data"
hapi.db_begin(Config.data_folder)
records = dict()
for molecule_id in range(0, 100):
molecule = MoleculeMeta(molecule_id)
if not molecule.is_populated():
continue
records[molecule.id] = check_availability(molecule)
with open(f"res/parameters/availability.json", "w+") as f:
f.write(json.dumps(records, indent=2, sort_keys=True))
print(records)
sys.exit(0)
def __init__(self, molecule):
if ParameterAvailability.__PARAMETER_GROUP_REQUIREMENTS is None:
ParameterAvailability.create_parameter_group_requirements()
if ParameterAvailability.__AVAILABILITY is None:
ParameterAvailability.load_availability()
self.molecule = MoleculeMeta(molecule)
if self.molecule.populated:
if self.molecule.id in ParameterAvailability.__AVAILABILITY:
self.available_parameters = \
set(ParameterAvailability.__AVAILABILITY[self.molecule.id])
else:
self.available_parameters = set()
else:
self.available_parameters = set()
def test(self) -> bool:
app = QtWidgets.QApplication([])
window = QtWidgets.QMainWindow()
def close_window():
sleep(0.25)
window.deleteLater()
# Necessary initialization
_ = MoleculeMeta(0)
t = threading.Thread(target=close_window)
t.start()
widget = MoleculeInfoWidget('CO2', None)
window.setCentralWidget(widget)
window.show()
return app.exec_() == 0
def create_name_list(meta_objs: List[Dict]):
CrossSectionMeta.__XSC_NAMES = set()
for meta in meta_objs:
CrossSectionMeta.__XSC_NAMES.add(
MoleculeMeta(meta['molecule_id']).name)
def __init__(self, molecule_name, parent):
QWidget.__init__(self, parent)
self.molecule = MoleculeMeta(molecule_name)
if not self.molecule.is_populated():
raise Exception("Don't make a molecule info widget with an invalid molecule")
self.fetch_widget: FetchWidget = FetchWidget.FETCH_WIDGET_INSTANCE
self.xsc_widget: CrossSectionFetchWidget = \
CrossSectionFetchWidget.CROSS_SECTION_FETCH_WIDGET_INSTANCE
self.main_gui = parent
self.parent = parent
self.setWindowIcon(program_icon())
def create_field(text):
field_name = text.lower()
label = QLabel(f'<b>{text}:</b>')
value = QLabel()
value.setTextInteractionFlags(Qt.TextSelectableByMouse)
label.setTextFormat(Qt.RichText)
value.setWordWrap(True)
value.setTextFormat(Qt.RichText)
self.__dict__[field_name + "_label"] = label
self.__dict__[field_name] = value
self.setObjectName('MoleculeInfoWidget')
self.name = \
QLabel(f"<span style='font-size: 16pt'><i><b>{self.molecule.name}</b></i></span>")
self.button_style = "padding: .1em .2em .1em .2em;"
self.get_xsc_button = QPushButton("Get cross-sections")
self.get_xsc_button.pressed.connect(self.__open_cross_sections)
self.get_xsc_button.setSizePolicy(QSizePolicy(QSizePolicy.Minimum, QSizePolicy.Minimum))
self.get_xsc_button.setStyleSheet(self.button_style)
self.get_lbl_button = QPushButton("Get line-by-line data")
self.get_lbl_button.pressed.connect(self.__open_line_by_line)
self.get_lbl_button.setSizePolicy(QSizePolicy(QSizePolicy.Minimum, QSizePolicy.Minimum))
self.get_lbl_button.setStyleSheet(self.button_style)
self.img = QWidget()
self.img.setSizePolicy(QSizePolicy(QSizePolicy.Fixed, QSizePolicy.Fixed))
if Config.high_dpi:
self.img.setFixedWidth(300)
self.img.setFixedHeight(300)
else:
self.img.setFixedWidth(400)
self.img.setFixedHeight(400)
# Have to call list because map is lazy
list(map(create_field, MoleculeInfoWidget.FIELDS))
self.aliases.setWordWrap(True)
self.form_layout = QFormLayout()
list(map(lambda x: self.form_layout.addRow(self.__dict__[x.lower() + '_label'],
self.__dict__[x.lower()]),
MoleculeInfoWidget.FIELDS))
self.button_container = QHBoxLayout()
if self.molecule.has_lbl_data:
self.button_container.addWidget(self.get_lbl_button)
if len(CrossSectionMeta(self.molecule.id).metas) > 0:
self.button_container.addWidget(self.get_xsc_button)
self.button_spacer = QSpacerItem(1, 1, QSizePolicy.Expanding, QSizePolicy.Preferred)
self.button_container.addSpacerItem(self.button_spacer)
self.img_layout = QVBoxLayout()
self.img_layout.addWidget(self.img)
self.img_layout.addSpacerItem(QSpacerItem(1, 1, QSizePolicy.Fixed, QSizePolicy.Expanding))
self.info_layout = QVBoxLayout()
self.info_layout.addWidget(self.name)
self.info_layout.addLayout(self.button_container)
self.info_layout.addLayout(self.form_layout)
self.info_layout.addSpacerItem(QSpacerItem(1, 1, QSizePolicy.Fixed, QSizePolicy.Expanding))
self.central_layout = QHBoxLayout()
self.central_layout.addLayout(self.img_layout)
self.central_layout.addSpacerItem(QSpacerItem(50, 1, QSizePolicy.Fixed, QSizePolicy.Fixed))
self.central_layout.addLayout(self.info_layout)
self.central_layout.addSpacerItem(
QSpacerItem(1, 1, QSizePolicy.Expanding, QSizePolicy.Expanding))
self.setLayout(self.central_layout)
if not Config.online:
self.get_xsc_button.setDisabled(True)
self.get_lbl_button.setDisabled(True)
formula = self.molecule.formula
if self.molecule.is_populated():
self.img.setAttribute(Qt.WA_StyledBackground)
self.img.setStyleSheet(
f'border-image: url("res/img/molecules/{formula}.gif") 0 0 0 0 stretch stretch;')
self.img.show()
try:
self.formula.setText(self.molecule.html)
self.hitranonline_id.setText(str(self.molecule.id))
self.inchi.setText(self.molecule.inchi)
self.inchikey.setText(self.molecule.inchikey)
alias_text = ''
for alias in self.molecule.aliases:
alias_text = f'{alias_text}<i>{alias.alias}</i><hr>'
self.aliases.setText(alias_text)
except Exception as e:
err_log(f'Encountered error \'{str(e)}\' - likely a malformed molecule json file')
self.adjustSize()
def __init__(self, parent=None):
QWidget.__init__(self, parent)
if CrossSectionFetchWidget.CROSS_SECTION_FETCH_WIDGET_INSTANCE is not None:
raise Exception(
"No more than one instance of CrossSectionFetchWidget"
" should be created")
CrossSectionFetchWidget.CROSS_SECTION_FETCH_WIDGET_INSTANCE = self
self.all_molecules = MoleculeMeta.all_names()
self.parent = parent
self.wn_check: QCheckBox = None
self.numin: QDoubleSpinBox = None
self.numax: QDoubleSpinBox = None
self.pressure_check: QCheckBox = None
self.pressure_min: QDoubleSpinBox = None
self.pressure_max: QDoubleSpinBox = None
self.temp_check: QCheckBox = None
self.temp_min: QDoubleSpinBox = None
self.temp_max: QDoubleSpinBox = None
self.molecule: QComboBox = None
self.cross_section_list: QListWidget = None
self.fetch_button: QPushButton = None
self.apply_filters: QPushButton = None
self.cross_section_meta: CrossSectionMeta = None
self.fetching = False
uic.loadUi('layouts/cross_section_widget.ui', self)
self.pressure_check.toggled.connect(
self.gen_toggle_function([self.pressure_max, self.pressure_min]))
self.temp_check.toggled.connect(
self.gen_toggle_function([self.temp_max, self.temp_min]))
self.wn_check.toggled.connect(
self.gen_toggle_function([self.numax, self.numin]))
self.pressure_check.setChecked(True)
self.temp_check.setChecked(True)
self.wn_check.setChecked(True)
self.temp_check.toggle()
self.wn_check.toggle()
self.pressure_check.toggle()
self.fetch_button.clicked.connect(self.__on_fetch_clicked)
self.apply_filters.clicked.connect(self.__on_apply_filters_clicked)
self.molecule.addItems(
CrossSectionMeta.all_names_sorted_by_hitran_id())
self.molecule.setEditable(True)
self.completer: QCompleter = QCompleter(CrossSectionMeta.all_aliases(),
self)
self.completer.setCaseSensitivity(QtCore.Qt.CaseInsensitive)
self.molecule.setCompleter(self.completer)
self.molecule.currentTextChanged.connect(
self.__on_molecule_selection_changed)
self.__on_molecule_selection_changed(self.molecule.currentText())
def run():
"""
The main method starts the GUI after asking for an api key if necessary.
"""
if not check_internet_connection_and_obtain_api_key():
return 0
# Create the data folder if it doesn't exist.
if not os.path.exists(Config.data_folder):
os.makedirs(Config.data_folder)
if Config.online:
if len(sys.argv) > 1:
if sys.argv[1] in {'--test', '-t'}:
import test
test.run_tests()
return 0
elif sys.argv[1] in ('--download-molecule-images', '-dmi'):
import res_gen.image_downloader as id
id.download_images()
return 0
elif sys.argv[1] in ("-gba", "--generate-broadener-availability"):
import res_gen.generate_broadener_availability as gba
gba.generate_availability()
return 0
if Config.high_dpi:
# Enable High DPI display with PyQt5
QtWidgets.QApplication.setAttribute(QtCore.Qt.AA_EnableHighDpiScaling, True)
# Fix for mac-based systems...
os.environ['no_proxy'] = '*'
##
# The following blocks of code verify the hapi API key is in place, and it
# is valid. If it is not valid or in place the user will we prompted for
# one. This code also checks for a working internet connection, as hapi
# needs one to download data. In the future, if there is no internet
# connection the GUI should simply disable the features that require it,
# and there could be a periodic check for internet connection that will
# re-enable them.
from metadata.molecule_meta import MoleculeMeta
WorkRequest.start_work_process()
# Hapi is now started automatically in the work process
# start = HapiWorker(WorkRequest.START_HAPI, {})
# start.start() # When a start_hapi request is sent, it starts automatically.
_ = MoleculeMeta(0)
from metadata.xsc_meta import CrossSectionMeta
# If the cache is expired, download a list of the cross section meta file.
# This also populates the CrossSectionMeta.molecule_metas field.
_ = CrossSectionMeta(0)
app = QtWidgets.QApplication(sys.argv)
app.setStyle(QStyleFactory.create("Fusion"))
window = MainWindow()
window.gui.adjustSize()
TextReceiver.init(window)
_qt_result = app.exec_()
TextReceiver.redirect_close()
close = HapiWorker(WorkRequest.END_WORK_PROCESS, {}, callback=None)
close.safe_exit()
WorkRequest.WORKER.process.join()
HapiThread.kill_all()
return 0