When you set the spacegroup number to 1 or 2 via the material.Material class, it breaks. I suspect the reason has to do with the crystal symmetry group has only one member, and a 3D array gets flattened to a 2D one. See code below:
In [2]: from hexrd.xrd.material import Material
In [3]: m = Material()
In [4]: m.sgnum = 1
/Users/cn-llnl/Source/hexrd-jvb/hexrd/xrd/crystallography.py:234: RuntimeWarning: invalid value encountered in arcsin
tth = angConv * 2 * num.arcsin(wlen / 2 / d)
/Users/cn-llnl/Source/hexrd-jvb/hexrd/xrd/crystallography.py:241: RuntimeWarning: invalid value encountered in arcsin
p['tThetasLo'] = angConv * 2 * num.arcsin(wlen / 2 / (d*(1.+strainMag)))
/Users/cn-llnl/Source/hexrd-jvb/hexrd/xrd/crystallography.py:242: RuntimeWarning: invalid value encountered in arcsin
When you set the spacegroup number to 1 or 2 via the material.Material class, it breaks. I suspect the reason has to do with the crystal symmetry group has only one member, and a 3D array gets flattened to a 2D one. See code below:
In [2]: from hexrd.xrd.material import Material In [3]: m = Material() In [4]: m.sgnum = 1
/Users/cn-llnl/Source/hexrd-jvb/hexrd/xrd/crystallography.py:234: RuntimeWarning: invalid value encountered in arcsin tth = angConv * 2 * num.arcsin(wlen / 2 / d) /Users/cn-llnl/Source/hexrd-jvb/hexrd/xrd/crystallography.py:241: RuntimeWarning: invalid value encountered in arcsin p['tThetasLo'] = angConv * 2 * num.arcsin(wlen / 2 / (d*(1.+strainMag))) /Users/cn-llnl/Source/hexrd-jvb/hexrd/xrd/crystallography.py:242: RuntimeWarning: invalid value encountered in arcsin
p['tThetasHi'] = angConv * 2 * num.arcsin(wlen / 2 / (d*(1.-strainMag)))
RuntimeError Traceback (most recent call last)