Removed hardcoded params from line profile.

toastisme · Jan 30, 2024 · 2d0bcd2 · 2d0bcd2
1 parent f5f9267
commit 2d0bcd2
Showing 1 changed file with 4 additions and 6 deletions.
diff --git a/src/dials/algorithms/integration/fit/tof_line_profile.py b/src/dials/algorithms/integration/fit/tof_line_profile.py
@@ -52,7 +52,7 @@ def fit(self):
  p0=self.params,
  bounds=(
  (1, 0, 0, 1, min(self.tof)),
- (100000000, 1, 100000, 10000000, max(self.tof)),
+ (100000000000, 1, 100000000, 10000000000, max(self.tof)),
  ),
  max_nfev=10000000,
  )
@@ -67,13 +67,11 @@ def calc_intensity(self):
  return integrate.simpson(predicted, self.tof)
 
 
-def compute_line_profile_data_for_reflection(reflection_table):
+def compute_line_profile_data_for_reflection(
+ reflection_table, A=200.0, alpha=0.4, beta=0.4, sigma=8.0
+):
 
  assert len(reflection_table) == 1
- A = 200.0
- alpha = 0.4
- beta = 0.4
- sigma = 8.0
 
  bg_code = MaskCode.Valid | MaskCode.Background | MaskCode.BackgroundUsed