From 2d0bcd24b80a0daddf47cff7b9f5f1d074a1e858 Mon Sep 17 00:00:00 2001 From: davidmcdonagh Date: Tue, 30 Jan 2024 13:58:21 +0000 Subject: [PATCH] Removed hardcoded params from line profile. --- .../algorithms/integration/fit/tof_line_profile.py | 10 ++++------ 1 file changed, 4 insertions(+), 6 deletions(-) diff --git a/src/dials/algorithms/integration/fit/tof_line_profile.py b/src/dials/algorithms/integration/fit/tof_line_profile.py index 8c3c340475..21daff232b 100644 --- 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