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153 changes: 150 additions & 3 deletions
153
src/aiidalab_qe_vibroscopy/app/widgets/dielectricmodel.py
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,9 +1,156 @@ | ||
| from aiidalab_qe.common.mvc import Model | ||
| from aiida.common.extendeddicts import AttributeDict | ||
| import traitlets as tl | ||
|
|
||
| from aiidalab_qe_vibroscopy.utils.dielectric.result import NumpyEncoder | ||
| import numpy as np | ||
| import base64 | ||
| import json | ||
| from IPython.display import display | ||
|
|
||
| class DielectricModel(Model): | ||
| vibro = tl.Instance(AttributeDict, allow_none=True) | ||
|
|
||
| class DielectricModel(Model): | ||
| dielectric_data = {} | ||
|
|
||
| site_selector_options = tl.List( | ||
| trait=tl.Tuple((tl.Unicode(), tl.Int())), | ||
| ) | ||
|
|
||
| dielectric_tensor_table = tl.Unicode("") | ||
| born_charges_table = tl.Unicode("") | ||
| raman_tensors_table = tl.Unicode("") | ||
| site = tl.Int() | ||
|
|
||
| def set_initial_values(self): | ||
| """Set the initial values for the model.""" | ||
|
|
||
| self.dielectric_tensor_table = self._create_dielectric_tensor_table() | ||
| self.born_charges_table = self._create_born_charges_table(0) | ||
| self.raman_tensors_table = self._create_raman_tensors_table(0) | ||
| self.site_selector_options = self._get_site_selector_options() | ||
|
|
||
| def _get_site_selector_options(self): | ||
| """Get the site selector options.""" | ||
| if not self.dielectric_data: | ||
| return [] | ||
|
|
||
| unit_cell_sites = self.dielectric_data["unit_cell"] | ||
| decimal_places = 5 | ||
| # Create the options with rounded positions | ||
| site_selector_options = [ | ||
| ( | ||
| f"{site.kind_name} @ ({', '.join(f'{coord:.{decimal_places}f}' for coord in site.position)})", | ||
| index, | ||
| ) | ||
| for index, site in enumerate(unit_cell_sites) | ||
| ] | ||
| return site_selector_options | ||
|
|
||
| def _create_dielectric_tensor_table(self): | ||
| """Create the HTML table for the dielectric tensor.""" | ||
| if not self.dielectric_data: | ||
| return "" | ||
|
|
||
| dielectric_tensor = self.dielectric_data["dielectric_tensor"] | ||
| table_data = self._generate_table(dielectric_tensor) | ||
| return table_data | ||
|
|
||
| def _create_born_charges_table(self, site_index): | ||
| """Create the HTML table for the Born charges.""" | ||
| if not self.dielectric_data: | ||
| return "" | ||
|
|
||
| born_charges = self.dielectric_data["born_charges"] | ||
| round_data = born_charges[site_index].round(6) | ||
| table_data = self._generate_table(round_data) | ||
| return table_data | ||
|
|
||
| def _create_raman_tensors_table(self, site_index): | ||
| """Create the HTML table for the Raman tensors.""" | ||
| if not self.dielectric_data: | ||
| return "" | ||
|
|
||
| raman_tensors = self.dielectric_data["raman_tensors"] | ||
| round_data = raman_tensors[site_index].round(6) | ||
| table_data = self._generate_table(round_data, cell_width="200px") | ||
| return table_data | ||
|
|
||
| def download_data(self, _=None): | ||
| """Function to download the data.""" | ||
| if self.dielectric_data: | ||
| data_to_print = { | ||
| key: value | ||
| for key, value in self.dielectric_data.items() | ||
| if key != "unit_cell" | ||
| } | ||
| file_name = "dielectric_data.json" | ||
| json_str = json.dumps(data_to_print, cls=NumpyEncoder) | ||
| b64_str = base64.b64encode(json_str.encode()).decode() | ||
| self._download(payload=b64_str, filename=file_name) | ||
|
|
||
| @staticmethod | ||
| def _download(payload, filename): | ||
| """Download payload as a file named as filename.""" | ||
| from IPython.display import Javascript | ||
|
|
||
| javas = Javascript( | ||
| f""" | ||
| var link = document.createElement('a'); | ||
| link.href = 'data:text/json;charset=utf-8;base64,{payload}' | ||
| link.download = "{filename}" | ||
| document.body.appendChild(link); | ||
| link.click(); | ||
| document.body.removeChild(link); | ||
| """ | ||
| ) | ||
| display(javas) | ||
|
|
||
| def on_site_selection_change(self, site): | ||
| self.site = site | ||
| self.born_charges_table = self._create_born_charges_table(site) | ||
| self.raman_tensors_table = self._create_raman_tensors_table(site) | ||
|
|
||
| def _generate_table(self, data, cell_width="50px"): | ||
| rows = [] | ||
| for row in data: | ||
| cells = [] | ||
| for value in row: | ||
| # Check if value is a numpy array | ||
| if isinstance(value, np.ndarray): | ||
| # Format the numpy array as a string, e.g., "[0, 0, 1]" | ||
| value_str = np.array2string( | ||
| value, separator=", ", formatter={"all": lambda x: f"{x:.6g}"} | ||
| ) | ||
| cell = f"<td>{value_str}</td>" | ||
| elif isinstance(value, str) and value == "special": | ||
| # Handle the "special" keyword | ||
| cell = f'<td class="blue-cell">{value}</td>' | ||
| else: | ||
| # Handle other types (numbers, strings, etc.) | ||
| cell = f"<td>{value}</td>" | ||
| cells.append(cell) | ||
| rows.append(f"<tr>{''.join(cells)}</tr>") | ||
|
|
||
| # Define the HTML with styles, using the dynamic cell width | ||
| table_html = f""" | ||
| <style> | ||
| table {{ | ||
| border-collapse: collapse; | ||
| width: auto; /* Adjust to content */ | ||
| }} | ||
| th, td {{ | ||
| border: 1px solid black; | ||
| text-align: center; | ||
| padding: 4px; | ||
| height: 12px; | ||
| width: {cell_width}; /* Set custom cell width */ | ||
| }} | ||
| .blue-cell {{ | ||
| background-color: gray; | ||
| color: white; | ||
| }} | ||
| </style> | ||
| <table> | ||
| {''.join(rows)} | ||
| </table> | ||
| """ | ||
| return table_html |
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