# Changeset 736

Ignore:
Timestamp:
Aug 25, 2012 12:27:08 PM (11 years ago)
Message:

add space group choice to cell indexing page

Location:
trunk
Files:
7 edited

Unmodified
Removed
• ## trunk/GSASIIgrid.py

 r721 help='Estimate initial Pawley intensities') self.PawleyEdit.Append(id=wxID_PAWLEYUPDATE, kind=wx.ITEM_NORMAL,text='Pawley update', help='Update Pawley intensities from reflection list') help='Update Pawley intensities with abs(Fobs) from reflection list') self.PawleyEdit.Append(id=wxID_PAWLEYDELETE, kind=wx.ITEM_NORMAL,text='Pawley delete', help='Delete Pawley reflection list')
• ## trunk/GSASIIlattice.py

 r584 HKL.append([h,k,l,rdsq2d(rdsq,6),-1]) return sortHKLd(HKL,True,False) def getHKLmax(dmin,SGData,A): #finds maximum allowed hkl for given A within dmin
• ## trunk/GSASIImath.py

 r727 DH = [] Dphi = [] while i < 20 and len(DH) < 30: while i < 20 and len(DH) < 20: F = Flist[i] hkl = np.unravel_index(Fdict[F],hklShape) rho[rMM[0]:rMP[0],rMM[1]:rMP[1],rMM[2]:rMP[2]] = peakFunc(x1,rX,rY,rZ,rhoPeak,res,SGData['SGLaue']) rho = np.roll(np.roll(np.roll(rho,-rMI[2],axis=2),-rMI[1],axis=1),-rMI[0],axis=0) if SGData['SGInv']:                 #check origin location & fix it if needed - centrosymmetric only Ocheck = np.zeros_like(rho) for ipeak in peaks: for opeak in peaks: dx = ((opeak-ipeak)*incre)%incre if np.any(dx):      #avoid self vector Ocheck[dx[0],dx[1],dx[2]] += 1 dxMax = np.unravel_index(np.argmax(Ocheck),rho.shape) print 'Inversion at:',dxMax,' shift by ;',dxMax-mapHalf,' map size:',rho.shape rho = np.roll(np.roll(np.roll(rho,dxMax[2],axis=2),dxMax[1],axis=1),dxMax[0],axis=0) for peak in peaks: peak = (peak-(dxMax+mapHalf)/incre)%1.0 return np.array(peaks),np.array([mags,]).T,np.array([dzeros,]).T