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, Any
       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 Atom"
      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 update_plot(self, parameters: ParametersOneAtom, results: ResultsOneAtom) -> None:  # type: ignore[override]
      47           0 :         super().update_plot(parameters, results)
      48           0 :         self.add_short_labels(results)
      49           0 :         self.plotwidget.canvas.draw()
      50             : 
      51           1 :     def add_short_labels(
      52             :         self,
      53             :         results: ResultsOneAtom,
      54             :     ) -> None:
      55           0 :         if 0 not in results.state_labels:
      56           0 :             return
      57             : 
      58           0 :         ax = self.plotwidget.canvas.ax
      59           0 :         x_lim = ax.get_xlim()
      60           0 :         ax.set_xlim(x_lim[0] - (x_lim[1] - x_lim[0]) * 0.1, x_lim[1])
      61             : 
      62           0 :         used = set()
      63           0 :         for ket_label, energy in zip(results.state_labels[0], results.energies[0]):
      64           0 :             short_label = ket_label[1:-1]
      65           0 :             short_label = short_label.split(":", 1)[-1]
      66           0 :             components = short_label.split(",")
      67           0 :             short_label = ",".join(components[:-1])
      68           0 :             short_label = short_label.split("_", 1)[0]
      69           0 :             if short_label in used:
      70           0 :                 continue
      71           0 :             used.add(short_label)
      72           0 :             self.plotwidget.canvas.ax.text(x_lim[0], energy, short_label, va="center", ha="right")
      73             : 
      74           1 :     def _get_export_notebook_template_name(self) -> str:
      75           1 :         return "one_atom.ipynb"
      76             : 
      77           1 :     def _get_export_replacements(self) -> dict[str, Any]:
      78           1 :         parameters = ParametersOneAtom.from_page(self)
      79           1 :         return parameters.to_replacement_dict()