fixed bug again

m3g · Aug 24, 2020 · 80caa73 · 80caa73
1 parent ce2ad05
commit 80caa73
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Showing 2 changed files with 2 additions and 2 deletions.
diff --git a/src/mddf_frame_self.jl b/src/mddf_frame_self.jl
@@ -48,7 +48,7 @@ function mddf_frame_self!(iframe :: Int64, framedata :: FrameData, options :: Op
   # and move everything such that that center is in the origin. This is important
   # to simplify the computation of cell indexes, as the minimum coordinates are 
   # automatically -side/2 at each direction
-  @. solute_center = x_solute[R.irefatom,1:3]
+  @. solute_center = x_solute[1:3,R.irefatom]
   wrap!(x_solvent,sides,solute_center)
   center_to_origin!(x_solvent,solute_center)
 

diff --git a/src/mddf_linkedcells_self.jl b/src/mddf_linkedcells_self.jl
@@ -96,7 +96,7 @@ function mddf_linkedcells_self(trajectory, options :: Options)
     # Will wrap everthing relative to one atom of the first solute molecule, and
     # put that center at the origin, such that the minimum coordinates for cell indexing
     # is -side/2 at each direction
-    @. solute_center = x_solvent[R.irefatom,1:3]
+    @. solute_center = x_solvent[1:3,R.irefatom]
     wrap!(x_solvent,sides,solute_center)
     center_to_origin!(x_solvent,solute_center)