Fixing single crystal and qplanes

src/aiidalab_qe_vibroscopy/app/widgets/euphonicmodel.py

@@ -163,30 +163,28 @@ def get_spectra(
 
         if self.spectrum_type == "q_planes":
             self._get_qsection_spectra()
-            return
-
-        self.parameters.update(self.get_model_state())
-
-        # custom linear path
-        custom_kpath = self.custom_kpath if hasattr(self, "custom_kpath") else ""
-        if len(custom_kpath) > 1:
-            coordinates, labels = self._curate_path_and_labels()
-            qpath = {
-                "coordinates": coordinates,
-                "labels": labels,  # ["$\Gamma$","X","X","(1,1,1)"],
-                "delta_q": self.parameters["q_spacing"],
-            }
         else:
-            qpath = copy.deepcopy(self.q_path)
-            if qpath:
-                qpath["delta_q"] = self.parameters["q_spacing"]
-
-        spectra, parameters = self._callback_spectra_generation(
-            params=AttrDict(self.parameters),
-            fc=self.fc,
-            linear_path=qpath,
-            plot=False,
-        )
+            self.parameters.update(self.get_model_state())
+            # custom linear path
+            custom_kpath = self.custom_kpath if hasattr(self, "custom_kpath") else ""
+            if len(custom_kpath) > 1:
+                coordinates, labels = self._curate_path_and_labels()
+                qpath = {
+                    "coordinates": coordinates,
+                    "labels": labels,  # ["$\Gamma$","X","X","(1,1,1)"],
+                    "delta_q": self.parameters["q_spacing"],
+                }
+            else:
+                qpath = copy.deepcopy(self.q_path)
+                if qpath:
+                    qpath["delta_q"] = self.parameters["q_spacing"]
+
+            spectra, parameters = self._callback_spectra_generation(
+                params=AttrDict(self.parameters),
+                fc=self.fc,
+                linear_path=qpath,
+                plot=False,
+            )
 
         # curated spectra (labels and so on...)
         if self.spectrum_type == "single_crystal":  # single crystal case
@@ -196,15 +194,19 @@ def get_spectra(
             (
                 final_xspectra,
                 final_zspectra,
-                self.ticks_positions,
-                self.ticks_labels,
+                ticks_positions,
+                ticks_labels,
             ) = generated_curated_data(spectra)
 
+            self.ticks_positions = ticks_positions
+            self.ticks_labels = ticks_labels
+
             self.z = final_zspectra.T
             self.y = self.y[:, 0]
-            # self.x = None  # we have, instead, the ticks positions and labels
+            self.x = list(
+                range(self.ticks_positions[-1])
+            )  # we have, instead, the ticks positions and labels
 
-            self.xlabel = ""
             self.ylabel = self.energy_units
 
         elif self.spectrum_type == "powder":  # powder case
@@ -215,9 +217,12 @@ def get_spectra(
 
             # we don't need to curate the powder data, at variance with the single crystal case.
             # We can directly use them:
+            self.xlabel = "|q| (1/A)"
             self.x = spectra.x_data.magnitude
             self.y = self.y[:, 0]
             self.z = spectra.z_data.magnitude.T
+        elif self.spectrum_type == "q_planes":
+            pass
         else:
             raise ValueError("Spectrum type not recognized:", self.spectrum_type)
 
@@ -268,8 +273,8 @@ def _get_qsection_spectra(
             dw=dw,
             labels=labels,
         )
-        self.xlabel = "AAA"
-        self.ylabel = "AAA"
+        self.xlabel = self.labels["h"]
+        self.ylabel = self.labels["k"]
 
     def energy_conversion_factor(self, new, old):
         # TODO: check this is correct.

src/aiidalab_qe_vibroscopy/app/widgets/structurefactorwidget.py

@@ -83,7 +83,6 @@ def render(self):
             (self._model, "energy_units"),
         )
         E_units_ddown.observe(self._update_energy_units, "value")
-        # MAYBE WE LINK ALSO THIS TO THE MODEL? so we can download the data with the preferred units.
 
         q_spacing = ipw.FloatText(
             value=self._model.q_spacing,
@@ -276,6 +275,9 @@ def render(self):
 
         # fi self._model.spectrum_type == "powder"
         elif self._model.spectrum_type == "q_planes":
+            E_units_ddown.layout.display = "none"
+            q_spacing.layout.display = "none"
+
             self.ecenter = ipw.FloatText(
                 value=0,
                 description="E (meV)",
@@ -343,24 +345,12 @@ def render(self):
                 [ipw.HTML("k:  ", layout={"width": "20px"}), self.k_vec]
             )
 
-            self.energy_broadening = ipw.FloatText(
-                value=0.5,
-                description="ΔE (meV)",
-                tooltip="Energy window in eV",
-            )
-            ipw.link(
-                (self._model, "energy_broadening"),
-                (self.energy_broadening, "value"),
-            )
-            self.energy_broadening.observe(self._on_setting_change, names="value")
-
             self.children += (
                 self.ecenter,
                 self.plane_description_widget,
                 self.Q0_widget,
                 self.h_widget,
                 self.k_widget,
-                self.energy_broadening,
             )
         # fi self._model.spectrum_type == "q_planes"
 
@@ -388,25 +378,15 @@ def _on_setting_change(
 
     def _update_plot(self, _=None):
         # update the spectra, i.e. the data contained in the _model.
-        # TODO: we need to treat differently the update of intensity and units.
-        # they anyway need to modify the data, but no additional spectra re-generation is really needed.
-        # so the update_spectra need some more logic, or we call another method.
+
         self._model.get_spectra()
 
-        if self._model.spectrum_type == "q_planes" and not self.rendered:
+        if self._model.spectrum_type == "q_planes":
             # hide figure until we have the data
-            self.figure_container.layout.display = "none"
-
-        if self._model.spectrum_type == "q_planes" and self.rendered:
-            self.figure_container.layout.display = "block"
-
-        heatmap_trace = go.Heatmap(
-            z=self._model.z,
-            y=(self._model.y),
-            x=self._model.x,
-            colorbar=COLORBAR_DICT,
-            colorscale=COLORSCALE,  # imported from euphonic_base_widgets
-        )
+            self.figure_container.layout.display = (
+                "none" if not self.rendered else "block"
+            )
+            self.plot_button.disabled = self.rendered
 
         self.fig.update_layout(yaxis_title=self._model.ylabel)
 
@@ -421,6 +401,16 @@ def _update_plot(self, _=None):
                     ticktext=self._model.ticks_labels,
                 )
             )
+        elif hasattr(self._model, "xlabel"):
+            self.fig.update_layout(xaxis_title=self._model.xlabel)
+
+        heatmap_trace = go.Heatmap(
+            z=self._model.z,
+            y=self._model.y,
+            x=self._model.x,
+            colorbar=COLORBAR_DICT,
+            colorscale=COLORSCALE,
+        )
 
         # Add colorbar
         colorbar = heatmap_trace.colorbar