# Changeset 2040

Ignore:
Timestamp:
Nov 6, 2015 11:44:24 AM (7 years ago)
Message:

make sure XSC is reflection import default Type
convert Biso to Uiso for J2K atoms import
get plots to show hklm for SS 2D structure factor plots on status bar & tool tip
make wave coeff 5 places not 4
now get correct Fcalc2 for SS reflections; proper derivatives for x & Uij
(not for x waves or U waves)
correct error in single crystal Fcalc
2 & it's derivatives

Location:
trunk
Files:
6 edited

Unmodified
Removed
• ## trunk/GSASIImath.py

 r2038 XmodB = Bx[:,nx:,:,nxs]*np.cos(twopi*tauX[nxs,:,nxs,:]) #ditto Xmod = np.sum(XmodA+XmodB+XmodZ,axis=1)                #atoms X 3 X 32; sum waves Xmod = np.swapaxes(Xmod,1,2)                            #agree with J2K ParSup Xmod = np.swapaxes(Xmod,1,2)                            #agrees with J2K ParSup & shape is right if Au.shape[1]: tauU = np.arange(1.,Au.shape[1]+1)[:,nxs]*glTau     #Uwaves x 32 else: HbH = 1.0 D = H[:,:,3:]*glTau[nxs,nxs,:]              #m*e*tau; refBlk x  ops X 32 HdotX = np.inner(HP,Xmod)+D[:,:,nxs,:]     #refBlk x ops x atoms X 32 cosHA = np.sum(Fmod*HbH*np.cos(twopi*HdotX)*glWt,axis=-1)       #real part; refBlk X ops x atoms; sum for G-L integration sinHA = np.sum(Fmod*HbH*np.sin(twopi*HdotX)*glWt,axis=-1)       #imag part; ditto D = twopi*H[:,:,3:]*glTau[nxs,nxs,:]              #m*e*tau; refBlk x ops X 32 HdotX = twopi*np.inner(HP,Xmod)                   #refBlk x ops x atoms X 32 HdotXD = HdotX+D[:,:,nxs,:] cosHA = np.sum(Fmod*HbH*np.cos(HdotXD)*glWt,axis=-1)       #real part; refBlk X ops x atoms; sum for G-L integration sinHA = np.sum(Fmod*HbH*np.sin(HdotXD)*glWt,axis=-1)       #imag part; ditto #    GSASIIpath.IPyBreak() return np.array([cosHA,sinHA])             # 2 x refBlk x SGops x atoms
• ## trunk/GSASIIphsGUI.py

 r2039 except ValueError: val = atomData[iatm][-1][SS][item][iwave][0][ival] Obj.SetValue('%.4f'%val) Obj.SetValue('%.5f'%val) atomData[iatm][-1][SS][item][iwave][0][ival] = val for ival,val in enumerate(wave[0]): if np.any(CSI[Stype][0][ival]): waveVal = wx.TextCtrl(waveData,value='%.4f'%(val),style=wx.TE_PROCESS_ENTER) waveVal = wx.TextCtrl(waveData,value='%.5f'%(val),style=wx.TE_PROCESS_ENTER) waveVal.Bind(wx.EVT_TEXT_ENTER,OnWaveVal) waveVal.Bind(wx.EVT_KILL_FOCUS,OnWaveVal) Indx[waveVal.GetId()] = [iatm,Stype,iwave,ival] else: waveVal = wx.TextCtrl(waveData,value='%.4f'%(val),style=wx.TE_READONLY) waveVal = wx.TextCtrl(waveData,value='%.5f'%(val),style=wx.TE_READONLY) waveVal.SetBackgroundColour(VERY_LIGHT_GREY) Waves.Add(waveVal,0,WACV)