Line data    Source code

       1             : # SPDX-FileCopyrightText: 2025 Pairinteraction Developers
       2             : # SPDX-License-Identifier: LGPL-3.0-or-later
       3             : 
       4           1 : import logging
       5           1 : from typing import Any
       6             : 
       7           1 : from pairinteraction_gui.calculate.calculate_two_atoms import ParametersTwoAtoms, ResultsTwoAtoms, calculate_two_atoms
       8           1 : from pairinteraction_gui.config import (
       9             :     BasisConfigTwoAtoms,
      10             :     CalculationConfig,
      11             :     KetConfigTwoAtoms,
      12             :     SystemConfigTwoAtoms,
      13             : )
      14           1 : from pairinteraction_gui.page.base_page import CalculationPage
      15             : 
      16           1 : logger = logging.getLogger(__name__)
      17             : 
      18             : 
      19           1 : class TwoAtomsPage(CalculationPage):
      20             :     """Page for configuring and analyzing pair systems."""
      21             : 
      22           1 :     title = "Two Atoms"
      23           1 :     tooltip = "Configure and analyze pair systems"
      24             : 
      25           1 :     def setupWidget(self) -> None:
      26           1 :         super().setupWidget()
      27             : 
      28             :         # all attributes of instance BaseConfig will be added to the toolbox in postSetupWidget
      29           1 :         self.ket_config = KetConfigTwoAtoms(self)
      30           1 :         self.basis_config = BasisConfigTwoAtoms(self)
      31           1 :         self.system_config = SystemConfigTwoAtoms(self)
      32           1 :         self.calculation_config = CalculationConfig(self)
      33             : 
      34             :         # Set some better defaults for the two atoms page
      35           1 :         self.calculation_config.number_state_labels.setValue(5)
      36           1 :         self.calculation_config.number_state_labels.setChecked(False)
      37           1 :         self.calculation_config.energy_range.setValues(-0.5, 0.5)
      38           1 :         self.calculation_config.energy_range.setChecked(False)
      39             : 
      40           1 :         self.ket_config.signal_species_changed.connect(self.basis_config.on_species_changed)
      41           1 :         self.ket_config.signal_species_changed.connect(self.plotwidget.clear)
      42             : 
      43           1 :     def before_calculate(self) -> None:
      44           0 :         self.basis_config.clear_basis_pair_label()
      45           0 :         return super().before_calculate()
      46             : 
      47           1 :     def calculate(self) -> tuple[ParametersTwoAtoms, ResultsTwoAtoms]:
      48           0 :         parameters = ParametersTwoAtoms.from_page(self)
      49           0 :         results = calculate_two_atoms(parameters)
      50           0 :         return parameters, results
      51             : 
      52           1 :     def update_plot(self, parameters: ParametersTwoAtoms, results: ResultsTwoAtoms) -> None:  # type: ignore[override]
      53           0 :         super().update_plot(parameters, results)
      54             : 
      55           0 :         if results.basis_0_label is not None:
      56           0 :             self.basis_config.update_basis_pair_label(results.basis_0_label)
      57             : 
      58           1 :     def _get_export_replacements(self) -> dict[str, Any]:
      59           0 :         parameters = ParametersTwoAtoms.from_page(self)
      60           0 :         return parameters.to_replacement_dict()
      61             : 
      62           1 :     def _get_export_notebook_template_name(self) -> str:
      63           0 :         ranges = self.system_config.get_ranges_dict()
      64           0 :         if all(v[0] == v[-1] for k, v in ranges.items() if k in ["Ex", "Ey", "Ez", "Bx", "By", "Bz"]):
      65           0 :             return "two_atoms.ipynb"
      66           0 :         return "two_atoms_variable_fields.ipynb"