@@ -69,19 +69,19 @@ def testR(msg,w1,w2):
6969 testR ('add Mustrain, Shift, Displace[XY], atomic X & Uiso' ,
7070 13.407161 , 6.360408 )
7171 #
72- h1 .set_refinements ({'Instrument Parameters' : ['U' , 'V' , 'W' ]})
73- h2 .set_refinements ({'Instrument Parameters' : ['U' , 'V' , 'W' ]})
74- gpx .refine ()
75- testR ('add UVW' ,10.785432 , 4.130126 )
72+ # h1.set_refinements({'Instrument Parameters': ['U', 'V', 'W']})
73+ # h2.set_refinements({'Instrument Parameters': ['U', 'V', 'W']})
74+ # gpx.refine()
75+ # testR('add UVW',10.785432, 4.130126)
7676 # change to Spherical Harmonics, order=2 for the 1st histogram & refine
7777 phase0 .HAPvalue ('PO' ,2 ,[h1 ])
7878 phase0 .set_HAP_refinements ({"Pref.Ori." :True })
7979 gpx .refine ()
8080 POdict = phase0 .HAPvalue ('PO' ,targethistlist = [h1 ])[5 ]
8181 print ('Spherical harmonics values:' ,POdict )
8282 npt .assert_allclose ((POdict ['C(2,0)' ],POdict ['C(2,2)' ]),
83- [0.1171084051086 , 0.11462063648716 ], rtol = 0.001 )
84- testR ('add PO' ,10.496639 , 4.128754 )
83+ [0.127404 , 0.09406 ], rtol = 0.001 )
84+ testR ('add PO' ,13.166705 , 6.381183 )
8585 #
8686 print ('OK' )
8787
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