Changeset 5013

Timestamp:

Aug 16, 2021 5:00:02 PM (2 years ago)

Author:

vondreele

Message:

remove invalid plot drag message - just console clutter
current best effort for incomm mag str fctrs

Location:

trunk

Files:

• GSASIImath.py (modified) (2 diffs)
• GSASIIplot.py (modified) (1 diff)
• GSASIIstrMath.py (modified) (1 diff)

trunk/GSASIImath.py

@@ -1730 +1730 @@
     Am = np.array(MSSdata[3:]).T[:,0,:]   #atoms x cos mag mods; only 1 wave used
     Bm = np.array(MSSdata[:3]).T[:,0,:]   #...sin mag mods
-    SGMT = np.array([ops[0] for ops in SGData['SGOps']])        #not .T!!
+    SGMT = np.array([ops[0] for ops in SGData['SGOps']])        #not .T!! (no diff for MnWO4 & best for DyMnGe)
     Sinv = np.array([nl.inv(ops[0]) for ops in SSGData['SSGOps']])
     SGT = np.array([ops[1] for ops in SSGData['SSGOps']])
@@ -1748 +1748 @@
     epsinv = Sinv[:,3,3]
     mst = np.inner(Sinv[:,:3,:3],modQ)-epsinv[:,nxs]*modQ   #van Smaalen Eq. 3.3
-#    phi0 = np.inner(XYZ[:,0,:],modQ).T+np.inner(SGT[:,:3],modQ)[:,nxs]-SGT[:,3,nxs]
-    phi =  np.inner(XYZ,modQ).T-SGT[:,3,nxs]        +np.inner(SGT[:,:3],modQ)[:,nxs]
+    phi =  np.inner(XYZ,modQ).T+np.inner(SGT[:,:3],modQ)[:,nxs]+SGT[:,3,nxs]        # +,+ best for MnWO4 & DyMnGe
     TA = np.sum(mst[nxs,:,:]*(XYZ-SGT[:,:3][nxs,:,:]),axis=-1).T
-    phase =  TA[nxs,:,:] + epsinv[nxs,:,nxs]*(glTau[:,nxs,nxs])+phi[nxs,:,:]
+    phase =  TA[nxs,:,:] + epsinv[nxs,:,nxs]*glTau[:,nxs,nxs]+phi[nxs,:,:]    #+ best for MnWO4
     psin = np.sin(twopi*phase)      #tau,ops,atms
     pcos = np.cos(twopi*phase)

trunk/GSASIIplot.py

@@ -2629 +2629 @@
             G2frame.cid = None
         if event.xdata is None or event.ydata is None: # ignore drag if cursor is outside of plot
-            if GSASIIpath.GetConfigValue('debug'): print('Ignoring drag, invalid pos:',event.xdata,event.ydata)
-            wx.CallAfter(PlotPatterns,G2frame,plotType=plottype,extraKeys=extraKeys)
+#            if GSASIIpath.GetConfigValue('debug'): print('Ignoring drag, invalid pos:',event.xdata,event.ydata)
+#            wx.CallAfter(PlotPatterns,G2frame,plotType=plottype,extraKeys=extraKeys)
             return
         if not G2frame.PickId:

trunk/GSASIIstrMath.py

@@ -1618 +1618 @@
             MF = refDict['FF']['MF'][iBeg:iFin].T[Tindx].T   #Nref,Natm
             TMcorr = 0.539*(np.reshape(Tiso,Tuij.shape)*Tuij)[:,0,:]*Mdata*Fdata*MF/(2*Nops)     #Nref,Natm
-            HM = np.inner(Bmat.T,HP.T)                #put into cartesian space X||H,Z||H*L;
+            HM = np.inner(Bmat,HP.T)                #put into cartesian space X||H,Z||H*L; Bmat.T correct Cart coordinates
             eM = (HM*refl.T[5]).T                   # normalize HP by d*    Nref,hkl=Unit vectors || Q