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Small adjustment in array initializations.
Ensure SymmetryConstraints.Uijs are of float data type.
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src/diffpy/Structure/SymmetryUtilities.py

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -152,7 +152,7 @@ def positionDifference(xyz0, xyz1):
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Return dxyz, a numpy.array dxyz with 0 <= dxyz <= 0.5.
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"""
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dxyz = numpy.array(xyz0) - xyz1
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dxyz = numpy.asarray(xyz0) - xyz1
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# map differences to [0,0.5]
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dxyz = dxyz - numpy.floor(dxyz)
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mask = (dxyz > 0.5)
@@ -709,7 +709,7 @@ def __init__(self, spacegroup, positions, Uijs=None,
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numpos = len(self.positions)
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# adjust Uijs if not specified
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if Uijs is not None:
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self.Uijs = numpy.array(Uijs)
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self.Uijs = numpy.array(Uijs, dtype=float)
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else:
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self.Uijs = numpy.zeros((numpos, 3, 3), dtype=float)
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self.poseqns = numpos*[None]

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