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module DiffractionCalculations
import ..CrystFEL: libcrystfel
import ..CrystFEL.Images: InternalImage, Image
import ..CrystFEL.Crystals: InternalCrystal, Crystal
import ..CrystFEL.RefLists: RefList, UnmergedReflection, InternalRefList
import ..CrystFEL.Symmetry: SymOpList
export predictreflections, calculatepartialities!
export PartialityModel, UnityModel, XSphereModel, OffsetModel, RandomModel, GeneralGaussianModel
"""
Enumeration of the available partiality models.
"""
@enum PartialityModel begin
UnityModel
XSphereModel
OffsetModel
RandomModel
GeneralGaussianModel
end
function predictreflections(cr::Crystal, image::Image; maxres=1e10)
refls = @ccall libcrystfel.predict_to_res(cr.internalptr::Ptr{InternalCrystal},
image.internalptr::Ptr{InternalImage},
maxres::Cdouble)::Ptr{InternalRefList}
sym = SymOpList("1")
return RefList{UnmergedReflection}(refls, sym)
end
function calculatepartialities!(reflist::RefList{UnmergedReflection},
cr::Crystal, image::Image; model=XSphereModel, maxres=1e10)
@ccall libcrystfel.calculate_partialities(reflist.internalptr::Ptr{InternalRefList},
cr.internalptr::Ptr{InternalCrystal},
image.internalptr::Ptr{InternalImage},
model::Cint)::Cvoid
end
end # of module
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