Changeset 3961

Timestamp:

May 8, 2019 6:16:01 PM (6 years ago)

Author:

vondreele

Message:

set self.tutorialPath = '.\G2tutorial' if others fail. Don't know if this is best?
Add S301 to trigonal to 3m1 list of generalized mustrain terms - seems to improve things but plot is weird. Might need more work.
use get to fix missing Z problem
set up getting better map density from density slice instead of 3/4D full map

Location:

trunk

Files:

• GSASIIctrlGUI.py (modified) (1 diff)
• GSASIIddataGUI.py (modified) (1 diff)
• GSASIImath.py (modified) (1 diff)
• GSASIIplot.py (modified) (3 diffs)
• GSASIIspc.py (modified) (3 diffs)

trunk/GSASIIctrlGUI.py ¶

@@ -5368 +5368 @@
                       os.path.join('~',p,'G2tutorials')))
                     return
+            self.tutorialPath = '.\G2tutorials'     #would this work as an ultimate default?
         else:
             self.tutorialPath = os.path.abspath(os.path.expanduser(

trunk/GSASIIddataGUI.py ¶

@@ -426 +426 @@
         
     def GenStrainDataSizer():
-        muMean = G2spc.MuShklMean(SGData,Amat,UseList[G2frame.hist]['Mustrain'][4])
         Snames = G2spc.MustrainNames(SGData)
         numb = len(Snames)
-        if len(UseList[G2frame.hist]['Mustrain'][4]) < numb:
-            UseList[G2frame.hist]['Mustrain'][4] = numb*[0.0,]
-            UseList[G2frame.hist]['Mustrain'][5] = numb*[False,]
+        onumb = len(UseList[G2frame.hist]['Mustrain'][4])
+        while onumb < numb:
+            UseList[G2frame.hist]['Mustrain'][4].append(0.0)
+            UseList[G2frame.hist]['Mustrain'][5].append(False)
+            onumb += 1
+        muMean = G2spc.MuShklMean(SGData,Amat,UseList[G2frame.hist]['Mustrain'][4])
         parms = zip(Snames,UseList[G2frame.hist]['Mustrain'][4],UseList[G2frame.hist]['Mustrain'][5],range(numb))
         dataSizer = wx.FlexGridSizer(0,6,5,5)

trunk/GSASIImath.py ¶

@@ -3938 +3938 @@
     
     '''
-    return ins['X']/cosd(pos/2.0)+ins['Y']*tand(pos/2.0)+ins['Z']
+    return ins['X']/cosd(pos/2.0)+ins['Y']*tand(pos/2.0)+ins.get('Z',0.0)
     
 def getCWgamDeriv(pos):

trunk/GSASIIplot.py ¶

@@ -7675 +7675 @@
 
     # PlotStructure initialization here
-    global mcsaXYZ,mcsaTypes,mcsaBonds,txID,contourSet
+    global mcsaXYZ,mcsaTypes,mcsaBonds,txID,contourSet,Zslice
     global cell, Vol, Amat, Bmat, A4mat, B4mat
     txID = 0
@@ -8904 +8904 @@
                     RenderPlane(plane,color)
         if drawingData.get('showSlice',False):
-            global contourSet
+            global contourSet,Zslice
             if len(D4mapData.get('rho',[])):        #preferentially select 4D map if there
                 modQ = np.array(generalData['SuperVec'][0])
@@ -8926 +8926 @@
             if FourD:
                 SXYZT = np.vstack((SXYZ.T,np.inner(SXYZ,modQ)+G2frame.tau)).T
-                Z = np.reshape(map_coordinates(rho,(SXYZT%1.*rho.shape).T,order=1,mode='wrap'),(npts,npts))
+                Zslice = np.reshape(map_coordinates(rho,(SXYZT%1.*rho.shape).T,order=1,mode='wrap'),(npts,npts))
             else:
-                Z = np.reshape(map_coordinates(rho,(SXYZ%1.*rho.shape).T,order=1,mode='wrap'),(npts,npts))
-            Z = np.where(Z<=Rmax,Z,Rmax)
+                Zslice = np.reshape(map_coordinates(rho,(SXYZ%1.*rho.shape).T,order=1,mode='wrap'),(npts,npts))
+            Z = np.where(Zslice<=Rmax,Zslice,Rmax)
             plt.rcParams['figure.facecolor'] = (1.,1.,1.,.5)
             oldSize = plt.rcParams['figure.figsize']

trunk/GSASIIspc.py ¶

@@ -3014 +3014 @@
     if laue in ['m3','m3m']:
         return ['S400','S220']
-    elif laue in ['6/m','6/mmm','3m1']:
+    elif laue in ['6/m','6/mmm']:
         return ['S400','S004','S202']
-    elif laue in ['31m','3']:
-        return ['S400','S004','S202','S211']
+    elif laue in ['31m','3','3m1']:
+        return ['S400','S004','S202','S301']
     elif laue in ['3R','3mR']:
         return ['S400','S220','S310','S211']
@@ -3102 +3102 @@
         Strm.append(h**4+k**4+l**4)
         Strm.append(3.0*((h*k)**2+(h*l)**2+(k*l)**2))
-    elif laue in ['6/m','6/mmm','3m1']:
+    elif laue in ['6/m','6/mmm']:
         Strm.append(h**4+k**4+2.0*k*h**3+2.0*h*k**3+3.0*(h*k)**2)
         Strm.append(l**4)
         Strm.append(3.0*((h*l)**2+(k*l)**2+h*k*l**2))
-    elif laue in ['31m','3']:
+    elif laue in ['31m','3','3m1']:
         Strm.append(h**4+k**4+2.0*k*h**3+2.0*h*k**3+3.0*(h*k)**2)
         Strm.append(l**4)
         Strm.append(3.0*((h*l)**2+(k*l)**2+h*k*l**2))
-        Strm.append(4.0*h*k*l*(h+k))
+        Strm.append(4.0*l*h**3)
     elif laue in ['3R','3mR']:
         Strm.append(h**4+k**4+l**4)
@@ -3205 +3205 @@
     if laue in ['m3','m3m']:
         S0 = [1000.,1000.]
-    elif laue in ['6/m','6/mmm','3m1']:
+    elif laue in ['6/m','6/mmm']:
         S0 = [1000.,1000.,1000.]
-    elif laue in ['31m','3']:
+    elif laue in ['31m','3','3m1']:
         S0 = [1000.,1000.,1000.,1000.]
     elif laue in ['3R','3mR']: