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make self-test more stable
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tests/test_scriptref.py

Lines changed: 6 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -69,19 +69,19 @@ def testR(msg,w1,w2):
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testR('add Mustrain, Shift, Displace[XY], atomic X & Uiso',
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13.407161, 6.360408)
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#
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h1.set_refinements({'Instrument Parameters': ['U', 'V', 'W']})
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h2.set_refinements({'Instrument Parameters': ['U', 'V', 'W']})
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gpx.refine()
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testR('add UVW',10.785432, 4.130126)
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#h1.set_refinements({'Instrument Parameters': ['U', 'V', 'W']})
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#h2.set_refinements({'Instrument Parameters': ['U', 'V', 'W']})
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#gpx.refine()
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#testR('add UVW',10.785432, 4.130126)
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# change to Spherical Harmonics, order=2 for the 1st histogram & refine
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phase0.HAPvalue('PO',2,[h1])
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phase0.set_HAP_refinements({"Pref.Ori.":True})
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gpx.refine()
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POdict = phase0.HAPvalue('PO',targethistlist=[h1])[5]
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print('Spherical harmonics values:',POdict)
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npt.assert_allclose((POdict['C(2,0)'],POdict['C(2,2)']),
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[0.1171084051086,0.11462063648716], rtol=0.001)
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testR('add PO',10.496639, 4.128754)
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[0.127404, 0.09406], rtol=0.001)
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testR('add PO',13.166705, 6.381183)
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#
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print('OK')
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