update: showcase two ways of setting the properties

Exabyte-io · May 10, 2024 · 39fc280 · 39fc280
1 parent 47a9844
commit 39fc280
Showing 1 changed file with 9 additions and 10 deletions.
diff --git a/other/materials_designer/create_interface_with_min_strain_zsl.ipynb b/other/materials_designer/create_interface_with_min_strain_zsl.ipynb
@@ -47,22 +47,21 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "from mat3ra.made.tools.build.interface import InterfaceSettings, SlabParameters\n",
+    "from mat3ra.made.tools.build.interface import InterfaceSettings\n",
     "\n",
+    "# Parameters can be set during the class initialization:\n",
     "interface_settings = InterfaceSettings(\n",
     "    distance_z=3.0,                  # distance between two planes, in Angstroms\n",
-    "    max_area=400,                     # maximum area of the generated interfaces, in Angstroms^2\n",
-    "    substrate_parameters=SlabParameters(\n",
-    "        miller_indices=(1, 1, 1),    # the Miller indices of the interfacial plane of the substrate\n",
-    "        thickness=3,                 # in layers\n",
-    "    ),\n",
-    "    layer_parameters=SlabParameters(\n",
-    "        miller_indices=(0, 0, 1),    # the Miller indices of the interfacial plane of the layer\n",
-    "        thickness=1,                 # in layers\n",
-    "    ),\n",
+    "    max_area=400,                    # maximum area of the generated interfaces, in Angstroms^2\n",
     "    use_conventional_cell=True,      # if True, the surface plane is constructed using miller indices of the conventional cell\n",
     ")\n",
     "\n",
+    "# Parameters can be set after the initialization:\n",
+    "interface_settings.SubstrateParameters.miller_indices = (1, 1, 1) # the Miller indices of the interfacial plane of the substrate\n",
+    "interface_settings.SubstrateParameters.thickness = 3 # substrate thickness in layers\n",
+    "interface_settings.LayerParameters.miller_indices = (0, 0, 1)  # the Miller indices of the interfacial plane of the layer\n",
+    "interface_settings.LayerParameters.thickness = 1 # layer thickness in layers\n",
+    "\n",
     "IS_TERMINATION_SELECTION_INTERACTIVE = False  # if True, the user can select the termination interactively\n",
     "TERMINATION_INDEX = 0  # the default termination index that is used if no termination selected, ignored in interactive mode"
    ]