Line data    Source code

       1             : # SPDX-FileCopyrightText: 2025 Pairinteraction Developers
       2             : # SPDX-License-Identifier: LGPL-3.0-or-later
       3             : 
       4           0 : import logging
       5           0 : from typing import Any
       6             : 
       7           0 : from pairinteraction_gui.calculate.calculate_two_atoms import ParametersTwoAtoms, ResultsTwoAtoms, calculate_two_atoms
       8           0 : from pairinteraction_gui.config import (
       9             :     BasisConfigTwoAtoms,
      10             :     KetConfigTwoAtoms,
      11             :     SystemConfigTwoAtoms,
      12             : )
      13           0 : from pairinteraction_gui.page.base_page import CalculationPage
      14             : 
      15           0 : logger = logging.getLogger(__name__)
      16             : 
      17             : 
      18           0 : class TwoAtomsPage(CalculationPage):
      19             :     """Page for configuring and analyzing pair systems."""
      20             : 
      21           0 :     title = "Two Atoms"
      22           0 :     tooltip = "Configure and analyze pair systems"
      23             : 
      24           0 :     def setupWidget(self) -> None:
      25           0 :         super().setupWidget()
      26             : 
      27             :         # all attributes of instance BaseConfig will be added to the toolbox in postSetupWidget
      28           0 :         self.ket_config = KetConfigTwoAtoms(self)
      29           0 :         self.basis_config = BasisConfigTwoAtoms(self)
      30           0 :         self.system_config = SystemConfigTwoAtoms(self)
      31             : 
      32           0 :     def before_calculate(self) -> None:
      33           0 :         self.basis_config.clear_basis_pair_label()
      34           0 :         return super().before_calculate()
      35             : 
      36           0 :     def calculate(self) -> tuple[ParametersTwoAtoms, ResultsTwoAtoms]:
      37           0 :         parameters = ParametersTwoAtoms.from_page(self)
      38           0 :         results = calculate_two_atoms(parameters)
      39           0 :         return parameters, results
      40             : 
      41           0 :     def update_plot(self, parameters: ParametersTwoAtoms, results: ResultsTwoAtoms) -> None:  # type: ignore[override]
      42           0 :         super().update_plot(parameters, results)
      43             : 
      44           0 :         if results.basis_0_label is not None:
      45           0 :             self.basis_config.update_basis_pair_label(results.basis_0_label)
      46             : 
      47           0 :     def _get_export_replacements(self) -> dict[str, Any]:
      48           0 :         parameters = ParametersTwoAtoms.from_page(self)
      49           0 :         return parameters.to_replacement_dict()
      50             : 
      51           0 :     def _get_export_notebook_template_name(self) -> str:
      52           0 :         ranges = self.system_config.get_ranges_dict()
      53           0 :         if all(v[0] == v[-1] for k, v in ranges.items() if k in ["Ex", "Ey", "Ez", "Bx", "By", "Bz"]):
      54           0 :             return "two_atoms.ipynb"
      55           0 :         return "two_atoms_variable_fields.ipynb"