Skip to content

Commit

Permalink
Refs #11510. Fixing system test for SiO2
Browse files Browse the repository at this point in the history
  • Loading branch information
Michael Wedel committed Apr 11, 2015
1 parent 80d479d commit ddc9b91
Showing 1 changed file with 9 additions and 6 deletions.
Expand Up @@ -29,6 +29,7 @@ def checkReflections(self, peakTable, data, structureFactorPrecision = 1e-5):
self.assertDelta(float(currentPeak['d']), reference[1], 1e-4)

fSquaredReference = reference[2] ** 2 * reference[3]
print fSquaredReference, float(currentPeak['Intensity'])
self.assertDelta(float(currentPeak['Intensity']) / fSquaredReference, 1.0, structureFactorPrecision)


Expand All @@ -37,23 +38,25 @@ class POLDICreatePeaksFromCellTestSiO2(ReflectionCheckingTest):
SiO2, 10.1107/S0108768105005240"""

data = {
0: ([1, 0, 0], 4.25588, 16.6297, 6),
1: ([1, 0, -1], 3.34393, 39.2576, 6),
14: ([0, 0, 3], 1.80193, 9.31225, 2),
40: ([2, 2, 0], 1.22857, 18.8765, 3),
117: ([3, 1, -4], 0.88902, 6.55526, 6)
0: ([1, 0, 0], 4.25588, 8.27544, 6),
1: ([1, 0, -1], 3.34393, 22.1494, 6),
14: ([0, 0, 3], 1.80193, 8.70574, 2),
40: ([2, 2, 0], 1.22857, 14.4884, 3),
117: ([4, -1, 4], 0.88902, 9.14321, 6)
}

def runTest(self):
peaks_SiO2 = PoldiCreatePeaksFromCell(
SpaceGroup="P 32 2 1",
Atoms="Si 0.4723 0.0 2/3 1.0 0.0075; O 0.416 0.2658 07881 1.0 0.0175",
Atoms="Si 0.4723 0.0 2/3 1.0 0.0075; O 0.416 0.2658 0.7881 1.0 0.0175",
a=4.91427, c=5.4058, LatticeSpacingMin=0.885)

peaks_SiO2 = SortTableWorkspace(InputWorkspace="peaks_SiO2", Columns=["d"], Ascending=[False])

self.assertEquals(peaks_SiO2.rowCount(), 118)

self.checkReflections(peaks_SiO2, self.data)


class POLDICreatePeaksFromCellTestAl2O3(ReflectionCheckingTest):
"""Structure factor check for:
Expand Down

0 comments on commit ddc9b91

Please sign in to comment.