bug in material module for triclinic symmetries

[donald-e-boyce]

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)

in () ----> 1 m.sgnum = 1 /Users/cn-llnl/Source/hexrd-jvb/hexrd/xrd/material.py in _set_sgnum(self, v) 216 self._sgnum = v 217 self._spaceGroup = SG(self._sgnum) --> 218 self._newPdata() 219 220 return /Users/cn-llnl/Source/hexrd-jvb/hexrd/xrd/material.py in _newPdata(self) 164 self._pData = PData(hkls, lprm, laue, 165 self._beamEnergy, Material.DFLT_STR, --> 166 tThWidth=Material.DFLT_TTH) 167 # 168 # Set default exclusions /Users/cn-llnl/Source/hexrd-jvb/hexrd/xrd/crystallography.pyc in **init**(self, hkls, _args, *_kwargs) 568 raise RuntimeError, 'have unparsed keyword arguments with keys: '+str(kwargs.keys()) 569 --> 570 self.__calc() 571 572 return /Users/cn-llnl/Source/hexrd-jvb/hexrd/xrd/crystallography.pyc in __calc(self) 575 symmGroup = symmetry.ltypeOfLaueGroup(self.__laueGroup) 576 latPlaneData, latVecOps, hklDataList = PlaneData.makePlaneData( --> 577 self.__hkls, self.__lparms, self.__qsym, symmGroup, self.__strainMag, self.wavelength) 578 'sort by tTheta' 579 tThs = num.array([hklDataList[iHKL]['tTheta'] for iHKL in range(len(hklDataList))]) /Users/cn-llnl/Source/hexrd-jvb/hexrd/xrd/crystallography.pyc in makePlaneData(hkls, lparms, qsym, symmGroup, strainMag, wavelength) 744 qsym, 745 csFlag=True, --> 746 cullPM=False) 747 748 # check for +/- in symmetry group /Users/cn-llnl/Source/hexrd-jvb/hexrd/xrd/symmetry.pyc in applySym(vec, qsym, csFlag, cullPM, tol) 321 Rsym = rotMatOfQuat(qsym) 322 --> 323 allhkl = multMatArray(Rsym, tile(vec, (nsym, 1, 1))).swapaxes(1, 2).reshape(nsym, 3).T 324 325 if csFlag: /Users/cn-llnl/Source/hexrd-jvb/hexrd/matrixutil.pyc in multMatArray(ma1, ma2) 476 if len(shp1) != 3 or len(shp2) != 3: 477 raise RuntimeError, 'input is incorrect shape; ' \ --> 478 + 'expecting len(ma1).shape = len(ma2).shape = 3' 479 480 if shp1[0] != shp2[0]: RuntimeError: input is incorrect shape; expecting len(ma1).shape = len(ma2).shape = 3