Changeset 4483

Timestamp:

Jun 12, 2020 2:19:25 PM (3 years ago)

Author:

vondreele

Message:

fix to MagMod? /2 error
fix bug in HKLF reflection list

Location:

trunk

Files:

• GSASIImath.py (modified) (3 diffs)
• GSASIIpwd.py (modified) (1 diff)
• GSASIIpwdGUI.py (modified) (2 diffs)

trunk/GSASIImath.py

@@ -1439 +1439 @@
     if SGData['SGInv']:
         SGMT = np.vstack((SGMT,-SGMT))
-        Sinv =np.vstack((Sinv,-Sinv))
+        Sinv = np.vstack((Sinv,-Sinv))
         SGT = np.vstack((SGT,-SGT))
     SGMT = np.vstack([SGMT for cen in SGData['SGCen']])
@@ -1446 +1446 @@
     if SGData['SGGray']:
         SGMT = np.vstack((SGMT,SGMT))
-        Sinv =np.vstack((Sinv,Sinv))
+        Sinv = np.vstack((Sinv,Sinv))
         SGT = np.vstack((SGT,SGT+.5))%1.
     mst = Sinv[:,3,:3]
@@ -1454 +1454 @@
     tauT =  TA[nxs,:,:] + epsinv[nxs,:,nxs]*(glTau[:,nxs,nxs]-SGT[:,3][nxs,:,nxs]+phi[nxs,:,:])
     modind = np.arange(nWaves)+1.
-    phase = (modind[:,nxs,nxs]*tauT)     #Nops,Natm,Nwave
+    phase = modind[:,nxs,nxs]*tauT     #Nops,Natm,Nwave
     psin = np.sin(twopi*phase)
     pcos = np.cos(twopi*phase)
-    MmodA = np.sum(Am[nxs,nxs,:,:,:]*pcos[:,:,:,nxs,nxs],axis=3)/2.    #cos term
-    MmodB = np.sum(Bm[nxs,nxs,:,:,:]*psin[:,:,:,nxs,nxs],axis=3)/2.    #sin term
+    MmodA = np.sum(Am[nxs,nxs,:,:,:]*pcos[:,:,:,nxs,nxs],axis=3)    #cos term
+    MmodB = np.sum(Bm[nxs,nxs,:,:,:]*psin[:,:,:,nxs,nxs],axis=3)    #sin term
     MmodA = np.sum(SGMT[nxs,:,nxs,:,:]*MmodA[:,:,:,nxs,:],axis=-1)*SGData['MagMom'][nxs,:,nxs,nxs]
     MmodB = np.sum(SGMT[nxs,:,nxs,:,:]*MmodB[:,:,:,nxs,:],axis=-1)*SGData['MagMom'][nxs,:,nxs,nxs]
-    return MmodA,MmodB    #Ntau,Nops,Natm,,Mxyz; cos & sin parts; sum matches drawn atom moments
+    return MmodA,MmodB    #Ntau,Nops,Natm,Mxyz; cos & sin parts; sum matches drawn atom moments
         
 def Modulation(H,HP,nWaves,Fmod,Xmod,Umod,glTau,glWt):

trunk/GSASIIpwd.py

@@ -2778 +2778 @@
     return rname
 
-
 def MakefullrmcPDB(Name,Phase,RMCPdict):
     generalData = Phase['General']

trunk/GSASIIpwdGUI.py

@@ -4736 +4736 @@
                         histName = G2frame.GPXtree.GetItemText(G2frame.PatternId)
                         histData = Histograms[histName]
-                        muStrData = histData['Mustrain']
-                        sizeData = histData['Size']
                     except:
                         if GSASIIpath.GetConfigValue('debug'):
@@ -4747 +4745 @@
             refs = refList
         else:
+            muStrData = histData['Mustrain']
+            sizeData = histData['Size']
             if len(data) > 1:
                 G2frame.dataWindow.SelectPhase.Enable(True)