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Updated weighting strategy after looking at more datasets. #48

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Mar 15, 2024
Merged

Updated weighting strategy after looking at more datasets. #48

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13 changes: 1 addition & 12 deletions src/dials/algorithms/refinement/weighting_strategies.py
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Original file line number Diff line number Diff line change
Expand Up @@ -99,26 +99,15 @@ def calculate_weights(self, reflections):


class TOFWeightingStrategy(StatisticalWeightingStrategy):
"""Defines a single method that provides a ReflectionManager with a strategy
for calculating weights for refinement. This version uses statistical weights
for X and Y and a fixed constant for the delta Psi part, defaulting to 1000000"""

def __init__(self):
pass

def calculate_weights(self, reflections):
"""Include weights for DeltaPsi"""

# call parent class method to set X and Y weights
reflections = super().calculate_weights(reflections)

wx, wy, _ = reflections["xyzobs.mm.weights"].parts()
wavelength_var = (
reflections["wavelength"]
- sum(reflections["wavelength"]) / len(reflections)
) ** 2
wz = 1 / wavelength_var
wz = wy * 1260000
wz = flex.sqrt(wx * wx + wy * wy) * 1e7
reflections["xyzobs.mm.weights"] = flex.vec3_double(wx, wy, wz)

return reflections
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