Replace the py4DSTEM TEM diffraction component with the quantEM browser simulator

crystal_toolkit/apps/examples/diffraction_tem.py

@@ -1,8 +1,10 @@
 from __future__ import annotations
 
 import dash
+from dash import dcc
+from dash.dependencies import Input, Output
 
-# create our crystal structure using pymatgen
+# create our crystal structures using pymatgen
 from pymatgen.core import Lattice, Structure
 
 import crystal_toolkit.components as ctc
@@ -12,35 +14,64 @@
 app = dash.Dash(assets_folder=SETTINGS.ASSETS_PATH)
 
 
-structure = Structure(
-    Lattice.cubic(5.44),
-    ["Si"] * 8,
-    [
-        [0.25, 0.75, 0.25],
-        [0.0, 0.0, 0.5],
-        [0.25, 0.25, 0.75],
-        [0.0, 0.5, 0.0],
-        [0.75, 0.75, 0.75],
-        [0.5, 0.0, 0.0],
-        [0.75, 0.25, 0.25],
-        [0.5, 0.5, 0.5],
-    ],
-)
+structures = {
+    "Si": Structure(
+        Lattice.cubic(5.44),
+        ["Si"] * 8,
+        [
+            [0.25, 0.75, 0.25],
+            [0.0, 0.0, 0.5],
+            [0.25, 0.25, 0.75],
+            [0.0, 0.5, 0.0],
+            [0.75, 0.75, 0.75],
+            [0.5, 0.0, 0.0],
+            [0.75, 0.25, 0.25],
+            [0.5, 0.5, 0.5],
+        ],
+    ),
+    "SrTiO3": Structure(
+        Lattice.cubic(3.905),
+        ["Sr", "Ti", "O", "O", "O"],
+        [[0, 0, 0], [0.5, 0.5, 0.5], [0.5, 0.5, 0], [0.5, 0, 0.5], [0, 0.5, 0.5]],
+    ),
+    "GaN": Structure.from_spacegroup(
+        "P6_3mc",
+        Lattice.hexagonal(3.189, 5.185),
+        ["Ga", "N"],
+        [[1 / 3, 2 / 3, 0], [1 / 3, 2 / 3, 0.377]],
+    ),
+}
 
-tem_component = ctc.TEMDiffractionComponent(initial_structure=structure)
+tem_component = ctc.TEMDiffractionComponent(initial_structure=structures["Si"])
+
+structure_choice = dcc.Dropdown(
+    id="structure-choice", options=list(structures), value="Si", clearable=False
+)
 
 # example layout to demonstrate capabilities of component
 layout = Container(
     [
         H1("TEMDiffractionComponent Example"),
         H3("Generated from Structure object"),
+        structure_choice,
         tem_component.layout(),
     ]
 )
 
 # as explained in "preamble" section in documentation
 ctc.register_crystal_toolkit(app=app, layout=layout)
 
+
+@app.callback(
+    Output(tem_component.id("structure"), "data"),
+    Input(structure_choice, "value"),
+    prevent_initial_call=True,
+)
+def load_structure(name: str) -> dict:
+    """Show the chosen structure in the simulator."""
+    return structures[name].as_dict()
+
+
 # run this app with "python path/to/this/file.py"
 # in production, deploy behind gunicorn or similar
 # see Dash docs for more info