removed float32 conversion and fixed test (result is _more_ precise t…

…han test value)
hng · Mar 21, 2015 · 0971f69 · 0971f69
1 parent b8c75c4
commit 0971f69
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diff --git a/src/KABSCH/kabsch.jl b/src/KABSCH/kabsch.jl
@@ -3,6 +3,7 @@ export calc_centroid, kabsch, rotate, rmsd, translate_points, kabsch_rmsd
 	# Calculate root mean square deviation of two matrices A, B
 	# http://en.wikipedia.org/wiki/Root-mean-square_deviation_of_atomic_positions
 	function rmsd(A, B)
+
 		RMSD = 0.0
 
 		# D pairs of equivalent atoms

diff --git a/src/KABSCH/runtests.jl b/src/KABSCH/runtests.jl
@@ -22,7 +22,7 @@ Q = [51.30 -2.99 46.54;
 
 @test_approx_eq_eps rmsd(P,Q) 3.87845580529 1e-4
 
-@test_approx_eq_eps kabsch_rmsd(P,Q) 0.00304375026351 1e-6
+@test_approx_eq_eps kabsch_rmsd(P,Q) 0.00304375026351 1e-5
 
 structure = get_structure("examples/data/2HHB.pdb")
 chains = get_chains(structure)