updated Ellipsoid class to return None when the (Q,E) point cannot be…

… reached

scripts/rez_dispH.py

@@ -0,0 +1,57 @@
+import matplotlib.pyplot as plt
+import numpy as np
+from mpl_toolkits.axisartist import Axes
+
+from tavi.data.nxdict import NXdataset, NXentry
+from tavi.data.nxentry import NexusEntry
+from tavi.data.tavi import TAVI
+from tavi.instrument.resolution.cooper_nathans import CN
+from tavi.plotter import Plot2D
+from tavi.sample.xtal import Xtal
+
+instrument_config_json_path = "./src/tavi/instrument/instrument_params/cg4c.json"
+tas = CN(SPICE_CONVENTION=False)
+tas.load_instrument_params_from_json(instrument_config_json_path)
+
+sample_json_path = "./test_data/test_samples/nitio3.json"
+sample = Xtal.from_json(sample_json_path)
+tas.mount_sample(sample)
+
+
+tavi = TAVI()
+
+# calculate resolution ellipses
+R0 = False
+hkl_list = [(qh, 0, 0) for qh in np.arange(1, 2.01, 0.1)]
+ef = 4.8
+ei_list = [e + ef for e in np.arange(0, 5.1, 0.2)]
+
+# genreate plot
+p = Plot2D()
+
+for i, hkl in enumerate(hkl_list, 1):
+    rez_list = tas.cooper_nathans(hkl_list=hkl, ei=ei_list, ef=ef, R0=R0)
+    sz = len(rez_list)
+    rez_entry = NXentry(
+        hkl=NXdataset(ds=[rez.hkl for rez in rez_list]),
+        en=NXdataset(ds=[rez.en for rez in rez_list]),
+        rez_mat=NXdataset(ds=[rez.mat for rez in rez_list]),
+        rez_r0=NXdataset(ds=[rez.r0 for rez in rez_list]),
+    )
+    tavi.processed_data.update(NexusEntry._dict_to_nexus_entry({f"scan{i:04}": rez_entry}))
+
+    for rez in rez_list:
+        e_co = rez.get_ellipse(axes=(0, 3), PROJECTION=False)
+        e_inco = rez.get_ellipse(axes=(0, 3), PROJECTION=True)
+        if e_co is not None:
+            p.add_reso(e_co, c="k", linestyle="solid")
+        if e_inco is not None:
+            p.add_reso(e_inco, c="k", linestyle="dashed")
+
+tavi.save("./test_data/rez_dispH.h5")
+
+
+fig = plt.figure()
+ax = fig.add_subplot(111, axes_class=Axes)
+im = p.plot(ax)
+plt.show()

scripts/scans_rez.py

@@ -39,7 +39,7 @@
         rez = tas.cooper_nathans(
             ei=ei_list[i],
             ef=ef_list[i],
-            hkl=(qh_list[i], qk_list[i], ql_list[i]),
+            hkl_list=(qh_list[i], qk_list[i], ql_list[i]),
             # projection=projection,
             R0=R0,
         )

src/tavi/instrument/resolution/cooper_nathans.py

@@ -224,7 +224,10 @@ def cooper_nathans(
             except TypeError:
                 rez.STATUS = False
                 print(f"Cannot close triangle for ei={ei}, ef={ef}, hkl={np.round(hkl,3)}.")
-                return rez
+
+                rez._set_labels()
+                rez_list.append(rez)
+                continue
 
             # phi = <ki to q>, always has the oppositie sign of s2
             phi = get_angle_from_triangle(ki, q_mod, kf) * self.goniometer.sense * (-1)
@@ -256,7 +259,9 @@ def cooper_nathans(
             motor_angles = self.calculate_motor_angles(peak=hkl, ei=ei, ef=ef)
             if motor_angles is None:
                 rez.STATUS = False
-                return rez
+                rez._set_labels()
+                rez_list.append(rez)
+                continue
 
             r_mat = self.goniometer.r_mat(motor_angles)
             ub_mat = self.sample.ub_mat
@@ -287,7 +292,6 @@ def cooper_nathans(
                 rez.STATUS = True
 
             rez._set_labels()
-
             rez_list.append(rez)
 
         if len(rez_list) == 1:

src/tavi/instrument/resolution/ellipsoid.py

@@ -194,7 +194,7 @@ def get_ellipse(
         axes: tuple[int, int] = (0, 1),
         PROJECTION: bool = False,
         ORIGIN: bool = True,
-    ) -> ResoEllipse:
+    ) -> Optional[ResoEllipse]:
         """Gnerate a 2D ellipse by either making a cut or projection
 
         Arguments:
@@ -203,6 +203,8 @@ def get_ellipse(
             ORIGIN: shift the center if True
 
         """
+        if not self.STATUS:
+            return None
         x_axis, y_axis = axes
         qe_list = np.concatenate((self.q, self.en), axis=None)
         # axes = np.sort(axes)