setting up resolution bench marking on HB1A using La2Ni7 data

src/tavi/data/fit.py

@@ -171,12 +171,15 @@ def x_to_plot(
     def eval(self, pars: Parameters, x: np.ndarray) -> np.ndarray:
         return self.model.eval(pars, x=x)
 
-    def fit(self, pars: Parameters) -> ModelResult:
+    def fit(self, pars: Parameters, USE_ERRORBAR=True) -> ModelResult:
 
-        result = self.model.fit(self.y, pars, x=self.x, weights=self.err)
+        if USE_ERRORBAR:
+            result = self.model.fit(self.y, pars, x=self.x, weights=self.err)
+        else:
+            result = self.model.fit(self.y, pars, x=self.x)
         if result.success:
             self.result = result
             self._parameters = result.params
             return result
         else:
-            return None
+            raise ValueError("Fitting failed")

src/tavi/data/scan.py

@@ -183,6 +183,18 @@ def validate_rebin_params(rebin_params: float | int | tuple) -> tuple:
             raise ValueError(f"Unrecogonized rebin parameters {rebin_params}")
         return rebin_params
 
+    def _get_del_q(self):
+        """Calculate del_q for aeither a s1 scan or a th2th scan"""
+        qs = self.data["q"]
+        q_diff = np.max(qs) - np.min(qs)
+        mid_idx = int((len(qs) - 1) / 2)
+        if q_diff > 0.0001:  # q changing, must be a th2th scan
+            return qs - qs[mid_idx]
+        else:  # q not changing, must be a s1 scan
+            q_abs = np.mean(qs)
+            s1s = self.data["s1"]
+            return np.deg2rad(s1s - s1s[mid_idx]) * q_abs
+
     def get_data(
         self,
         axes: tuple[Optional[str], Optional[str]] = (None, None),
@@ -205,7 +217,11 @@ def get_data(
         x_str = self.scan_info.def_x if x_str is None else x_str
         y_str = self.scan_info.def_y if y_str is None else y_str
 
-        scan_data_1d = ScanData1D(x=self.data[x_str], y=self.data[y_str])
+        if x_str == "del_q":
+            scan_data_1d = ScanData1D(x=self._get_del_q(), y=self.data[y_str])
+        else:
+            scan_data_1d = ScanData1D(x=self.data[x_str], y=self.data[y_str])
+
         label = "scan " + str(self.scan_info.scan_num)
         title = f"{label}: {self.scan_info.scan_title}"
 

test_data/IPTS9879_HB1A_exp978/La2Ni7.json

@@ -0,0 +1,33 @@
+{
+    "type": "xtal",
+    "a": 5.055640,
+    "b": 5.055640,
+    "c": 24.597968,
+    "alpha": 90,
+    "beta": 90,
+    "gamma": 120,
+    "shape": "cylindrical",
+    "mosaic_h": 0,
+    "mosaic_v": 0,
+    "ub_matrix": [
+        -0.007780,
+        -0.010850,
+        0.040605,
+        -0.194566,
+        -0.200455,
+        -0.001928,
+        0.119371,
+        -0.108931,
+        -0.000496
+    ],
+    "plane_normal": [
+        0.013441,
+        0.025785,
+        0.999577
+    ],
+    "in_plane_ref": [
+        0.998800,
+        -0.047426,
+        -0.012208
+    ]
+}

test_data/IPTS9879_HB1A_exp978/hb1a_2.json

@@ -13,7 +13,7 @@
         "type": "PG002",
         "mosaic_h": 30,
         "mosaic_v": 30,
-        "sense": 1,
+        "sense": "+",
         "shape": "rectangular",
         "width": 10.0,
         "height": 18.0,
@@ -27,14 +27,14 @@
     },
     "monitor": {},
     "goniometer": {
-        "sense": -1,
+        "sense": "-",
         "type": "Y-ZX"
     },
     "analyzer": {
         "type": "Pg002",
         "mosaic_h": 30,
         "mosaic_v": 30,
-        "sense": 1,
+        "sense": "+",
         "shape": "rectangular",
         "width": 15.0,
         "height": 15.6,
@@ -61,9 +61,9 @@
     },
     "collimators": {
         "h_pre_mono": 40,
-        "h_pre_sample": 20,
-        "h_post_sample": 20,
-        "h_post_ana": 20,
+        "h_pre_sample": 40,
+        "h_post_sample": 40,
+        "h_post_ana": 80,
         "v_pre_mono": 600,
         "v_pre_sample": 600,
         "v_post_sample": 600,