Line data    Source code

       1             : # SPDX-FileCopyrightText: 2025 PairInteraction Developers
       2             : # SPDX-License-Identifier: LGPL-3.0-or-later
       3           1 : from __future__ import annotations
       4             : 
       5           1 : import logging
       6           1 : from typing import TYPE_CHECKING
       7             : 
       8           1 : from pairinteraction_gui.calculate.calculate_one_atom import ParametersOneAtom, calculate_one_atom
       9           1 : from pairinteraction_gui.config import (
      10             :     BasisConfigOneAtom,
      11             :     CalculationConfig,
      12             :     KetConfigOneAtom,
      13             :     SystemConfigOneAtom,
      14             : )
      15           1 : from pairinteraction_gui.page.base_page import CalculationPage
      16             : 
      17             : if TYPE_CHECKING:
      18             :     from pairinteraction_gui.calculate.calculate_one_atom import ResultsOneAtom
      19             : 
      20           1 : logger = logging.getLogger(__name__)
      21             : 
      22             : 
      23           1 : class OneAtomPage(CalculationPage):
      24             :     """Page for configuring and analyzing single-atom systems."""
      25             : 
      26           1 :     title = "One\nAtom"
      27           1 :     tooltip = "Configure and analyze single-atom systems"
      28             : 
      29           1 :     def setupWidget(self) -> None:
      30           1 :         super().setupWidget()
      31             : 
      32             :         # all attributes of instance BaseConfig will be added to the toolbox in postSetupWidget
      33           1 :         self.ket_config = KetConfigOneAtom(self)
      34           1 :         self.basis_config = BasisConfigOneAtom(self)
      35           1 :         self.system_config = SystemConfigOneAtom(self)
      36           1 :         self.calculation_config = CalculationConfig(self)
      37             : 
      38           1 :         self.ket_config.signal_species_changed.connect(self.basis_config.on_species_changed)
      39           1 :         self.ket_config.signal_species_changed.connect(self.plotwidget.clear)
      40             : 
      41           1 :     def calculate(self) -> tuple[ParametersOneAtom, ResultsOneAtom]:
      42           1 :         parameters = ParametersOneAtom.from_page(self)
      43           1 :         results = calculate_one_atom(parameters)
      44           1 :         return parameters, results
      45             : 
      46           1 :     def _get_export_notebook_template_name(self) -> str:
      47           1 :         return "one_atom.ipynb"
      48             : 
      49           1 :     def _get_export_replacements(self) -> dict[str, str]:
      50           1 :         parameters = ParametersOneAtom.from_page(self)
      51           1 :         return parameters.to_replacement_dict()