Changeset 4992

Timestamp:

Jul 8, 2021 8:41:49 AM (5 months ago)

Author:

vondreele

Message:

some incomm. mag. str changes
fix BondRadii? issue in structure drawing
expand limits on frac to be -1 to 1 (not 0 to 1) & Uiso to be -.25 to 25 (not 0 to .25)
remove a layerData.GetSizer?().Clear(True) - caused crash & now obsolete
fix ballScale bug in GUI

Location:

trunk

Files:

• GSASIIphsGUI.py (modified) (3 diffs)
• GSASIIplot.py (modified) (1 diff)
• GSASIIstrMath.py (modified) (2 diffs)

trunk/GSASIIphsGUI.py

@@ -4000 +4000 @@
             dlg.Destroy()
         elif parm in ['frac','Uiso']:
-            limits = [0.,1.]
+            limits = [-1.,1.]
             val = 1.0
             if  parm in ['Uiso']:
-                limits = [0.,0.25]
+                limits = [-0.25,0.25]
                 val = 0.01
             dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for '+parm,val,limits)
@@ -6844 +6844 @@
         G2frame.GetStatusBar().SetStatusText('',1)
         layerData = G2frame.layerData
-        if layerData.GetSizer():
-            layerData.GetSizer().Clear(True)
+        # if layerData.GetSizer():
+        #     layerData.GetSizer().Clear(True)
         mainSizer = wx.BoxSizer(wx.VERTICAL)
         topSizer = wx.BoxSizer(wx.VERTICAL)   
@@ -8761 +8761 @@
             
             slideSizer.Add(wx.StaticText(drawOptions,-1,' Bond radius, A: '),0,WACV)
-            bondRadiusTxt = G2G.ValidatedTxtCtrl(drawOptions,drawingData,'ballScale',nDig=(10,2),xmin=0.01,xmax=0.99,size=valSize,OnLeave=OnBondRadiusTxt)
+            bondRadiusTxt = G2G.ValidatedTxtCtrl(drawOptions,drawingData,'bondRadius',nDig=(10,2),xmin=0.01,xmax=0.99,size=valSize,OnLeave=OnBondRadiusTxt)
             slideSizer.Add(bondRadiusTxt,0,WACV)
             bondRadius = wx.Slider(drawOptions,style=wx.SL_HORIZONTAL,value=int(100*drawingData['bondRadius']))

trunk/GSASIIplot.py

@@ -9580 +9580 @@
     def Draw(caller='',Fade=[],NPkey=False):
         vdWRadii = generalData['vdWRadii']
+        BondRadii = generalData['BondRadii']
         mapData = generalData['Map']
         D4mapData = generalData.get('4DmapData',{})

trunk/GSASIIstrMath.py

@@ -1613 +1613 @@
             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(uAmat,HP.T)                    #put into cartesian space X||H,Z||H*L; uAmat better than uBmat
+            HM = np.inner(Bmat,HP.T)                    #put into cartesian space X||H,Z||H*L; 
             eM = (HM/np.sqrt(np.sum(HM**2,axis=0))).T    # normalize  HP  Nref,hkl=Unit vectors || Q
 
@@ -1634 +1634 @@
             fbsm = np.sum(np.sum(fbms,axis=-2),axis=-2)
 #put into cartesian space
-            facm = np.inner(fasm,uBmat.T)
-            fbcm = np.inner(fbsm,uBmat.T)
+            facm = np.inner(fasm,uAmat)
+            fbcm = np.inner(fbsm,uAmat)
 #form e.F dot product
             eDotFa = np.sum(eM[:,nxs,:]*facm,axis=-1)    #Nref,Ntau