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Atomic model

1. Initialization. F obs. Atom map. Atomic model. Solvent mask. Empty omit map-result. Atom map. Solvent mask. Atom map. Solvent mask. F calc. F mask. Box to omit. Atom map (omit). Solvent mask (omit). F model =k total *(F calc +k mask *F mask ). Σ(F model -F obs ) 2 ->min.

leslie-trevino
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Atomic model

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  1. 1. Initialization Fobs Atom map Atomic model Solvent mask Empty omit map-result Atom map Solvent mask Atom map Solvent mask Fcalc Fmask Box to omit Atom map (omit) Solvent mask (omit) Fmodel=ktotal*(Fcalc+kmask*Fmask) Σ(Fmodel-Fobs)2->min Fmask_omit Fcalc_omit ktotal, kmask Fmodel_omit=ktotal*(Fcalc_omit+kmask*Fmask_omit) Fdiff = (mFobs-DFmodel_omit, ϕmodel)/ktotal 2. Compute Fmodel scales Momit = FT(Fdiff) Extract box: Momit -> box and put it into map-result 3. Iterations over boxes

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