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Weights #36

Merged
merged 5 commits into from
Dec 22, 2023
Merged

Weights #36

merged 5 commits into from
Dec 22, 2023

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dennisbrookner
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@dennisbrookner dennisbrookner commented Dec 21, 2023

Support error-weighting of F-obs.

Weights are applied to structure factor amplitudes (Fobs) after refinement and prior to the Fourier transform. Weights are computed as:

w=1/(1+alpha*SigF^2/<SigF^2>)

The default is alpha=0, e.g. no weighting. This ensures reverse compatibility. To add weights, supply a different value for --alpha.

Currently the --alpha flag is only supported in matchmaps and matchmaps.mr. It may be added to matchmaps.ncs in the future.

@dennisbrookner dennisbrookner merged commit 322dbac into main Dec 22, 2023
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@dennisbrookner dennisbrookner deleted the weights branch December 22, 2023 18:59
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