Julia: add initial Crystal type and reflection prediction

4 files changed, 71 insertions, 1 deletions

diff --git a/julia/CrystFEL/src/CrystFEL.jl b/julia/CrystFEL/src/CrystFEL.jl
index 0496897f..590b8973 100644
--- a/julia/CrystFEL/src/CrystFEL.jl
+++ b/julia/CrystFEL/src/CrystFEL.jl
@@ -43,4 +43,12 @@ using .RefLists
 export RefList, loadreflist
 export Reflection, MergedReflection, UnmergedReflection
 
+include("crystal.jl")
+using .Crystals
+export Crystal, InternalCrystal
+
+include("diffcalc.jl")
+using .DiffractionCalculations
+export predictreflections
+
 end  # of module
diff --git a/julia/CrystFEL/src/crystal.jl b/julia/CrystFEL/src/crystal.jl
new file mode 100644
index 00000000..9e222554
--- /dev/null
+++ b/julia/CrystFEL/src/crystal.jl
@@ -0,0 +1,40 @@
+module Crystals
+
+import ..CrystFEL: libcrystfel
+import ..CrystFEL.RefLists: RefList, UnmergedReflection
+import ..CrystFEL.UnitCells: UnitCell, InternalUnitCell
+export Crystal, InternalCrystal
+
+# Represents the real C-side (opaque) structure.
+mutable struct InternalCrystal end
+
+mutable struct Crystal
+    internalptr::Ptr{InternalCrystal}
+end
+
+
+function Crystal(cell::UnitCell)
+
+    out = ccall((:crystal_new, libcrystfel),
+                Ptr{InternalCrystal}, ())
+
+    if out == C_NULL
+        throw(ArgumentError("Failed to create crystal"))
+    end
+
+    ccall((:crystal_set_cell, libcrystfel),
+          Cvoid, (Ptr{InternalCrystal},Ptr{InternalUnitCell}),
+          out, cell.internalptr)
+
+    cr = Crystal(out)
+
+    finalizer(cr) do x
+        ccall((:crystal_free, libcrystfel), Cvoid, (Ptr{InternalCrystal},),
+              x.internalptr)
+    end
+
+    return cr
+end
+
+
+end   # of module
diff --git a/julia/CrystFEL/src/diffcalc.jl b/julia/CrystFEL/src/diffcalc.jl
new file mode 100644
index 00000000..2e039a20
--- /dev/null
+++ b/julia/CrystFEL/src/diffcalc.jl
@@ -0,0 +1,21 @@
+module DiffractionCalculations
+
+import ..CrystFEL: libcrystfel
+import ..CrystFEL.Images: InternalImage
+import ..CrystFEL.Crystals: InternalCrystal
+import ..CrystFEL.RefLists: RefList, UnmergedReflection, InternalRefList
+import ..CrystFEL.Symmetry: SymOpList
+export predictreflections
+
+
+function predictreflections(cr, image; maxres=1e10)
+    refls = ccall((:predict_to_res, libcrystfel),
+                  Ptr{InternalRefList},
+                  (Ptr{InternalCrystal}, Ptr{InternalImage}, Cdouble),
+                  cr.internalptr, image.internalptr, maxres)
+    sym = SymOpList("1")
+    return RefList{UnmergedReflection}(refls, sym)
+end
+
+
+end   # of module
diff --git a/julia/alignment-test.jl b/julia/alignment-test.jl
index a72c79c6..397ed094 100644
--- a/julia/alignment-test.jl
+++ b/julia/alignment-test.jl
@@ -3,5 +3,6 @@ using CrystFEL
 dtempl = loaddatatemplate("julia/alignment-test.geom")
 image = Image(dtempl)
 cell = UnitCell(MonoclinicLattice, PrimitiveCell, 123, 45, 80, 90, 97, 90)
-cr = Crystal(cell, image)
+cr = Crystal(cell)
 truth = predictreflections(cr, image)
+println(truth)