Merge branch 'julia'

1 files changed, 44 insertions, 0 deletions

diff --git a/julia/CrystFEL/src/diffcalc.jl b/julia/CrystFEL/src/diffcalc.jl
new file mode 100644
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+++ b/julia/CrystFEL/src/diffcalc.jl
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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