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_one_atom import ParametersOneAtom, ResultsOneAtom, calculate_one_atom
       8           1 : from pairinteraction_gui.config import (
       9             :     BasisConfigOneAtom,
      10             :     CalculationConfig,
      11             :     KetConfigOneAtom,
      12             :     SystemConfigOneAtom,
      13             : )
      14           1 : from pairinteraction_gui.page.base_page import CalculationPage
      15             : 
      16           1 : logger = logging.getLogger(__name__)
      17             : 
      18             : 
      19           1 : class OneAtomPage(CalculationPage):
      20             :     """Page for configuring and analyzing single atom systems."""
      21             : 
      22           1 :     title = "One Atom"
      23           1 :     tooltip = "Configure and analyze single atom 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 = KetConfigOneAtom(self)
      30           1 :         self.basis_config = BasisConfigOneAtom(self)
      31           1 :         self.system_config = SystemConfigOneAtom(self)
      32           1 :         self.calculation_config = CalculationConfig(self)
      33             : 
      34           1 :         self.ket_config.signal_species_changed.connect(self.basis_config.on_species_changed)
      35           1 :         self.ket_config.signal_species_changed.connect(self.plotwidget.clear)
      36             : 
      37           1 :     def calculate(self) -> tuple[ParametersOneAtom, ResultsOneAtom]:
      38           1 :         parameters = ParametersOneAtom.from_page(self)
      39           1 :         results = calculate_one_atom(parameters)
      40           1 :         return parameters, results
      41             : 
      42           1 :     def update_plot(self, parameters: ParametersOneAtom, results: ResultsOneAtom) -> None:  # type: ignore[override]
      43           0 :         super().update_plot(parameters, results)
      44           0 :         self.add_short_labels(results)
      45           0 :         self.plotwidget.canvas.draw()
      46             : 
      47           1 :     def add_short_labels(
      48             :         self,
      49             :         results: ResultsOneAtom,
      50             :     ) -> None:
      51           0 :         if 0 not in results.state_labels:
      52           0 :             return
      53             : 
      54           0 :         ax = self.plotwidget.canvas.ax
      55           0 :         x_lim = ax.get_xlim()
      56           0 :         ax.set_xlim(x_lim[0] - (x_lim[1] - x_lim[0]) * 0.1, x_lim[1])
      57             : 
      58           0 :         used = set()
      59           0 :         for ket_label, energy in zip(results.state_labels[0], results.energies[0]):
      60           0 :             short_label = ket_label[1:-1]
      61           0 :             short_label = short_label.split(":", 1)[-1]
      62           0 :             components = short_label.split(",")
      63           0 :             short_label = ",".join(components[:-1])
      64           0 :             short_label = short_label.split("_", 1)[0]
      65           0 :             if short_label in used:
      66           0 :                 continue
      67           0 :             used.add(short_label)
      68           0 :             self.plotwidget.canvas.ax.text(x_lim[0], energy, short_label, va="center", ha="right")
      69             : 
      70           1 :     def _get_export_notebook_template_name(self) -> str:
      71           0 :         return "one_atom.ipynb"
      72             : 
      73           1 :     def _get_export_replacements(self) -> dict[str, Any]:
      74           0 :         parameters = ParametersOneAtom.from_page(self)
      75           0 :         return parameters.to_replacement_dict()