Changeset 1480

Timestamp:

Aug 27, 2014 12:59:17 PM (8 years ago)

Author:

vondreele

Message:

reset mustrain now gives correct SHKL coefficients for a 1000 mustrain
generalized mustrain now scaled correctly by 0.018/pi

Location:

trunk

Files:

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

trunk/GSASIIddataGUI.py

@@ -400 +400 @@
             UseList[item]['Mustrain'][1][1] = 1000.0
         elif name == 'generalized':
+            muiso = 1000.
+            cell = generalData['Cell'][1:7]
+            vals = G2spc.Muiso2Shkl(muiso,SGData,cell)
             nTerm = len(UseList[item]['Mustrain'][4])
             for i in range(nTerm):
-                UseList[item]['Mustrain'][4][i] = 0.01
+                UseList[item]['Mustrain'][4][i] = vals[i]
         G2plt.PlotSizeStrainPO(G2frame,data)
         wx.CallAfter(UpdateDData,G2frame,DData,data)

trunk/GSASIIplot.py

@@ -2406 +2406 @@
                         uvw = np.inner(A.T,xyz)
                         Strm = np.array(G2spc.MustrainCoeff(uvw,SGData))
-                        sum = np.sum(np.multiply(Shkl,Strm))
-                        sum = np.where(sum > 0.01,sum,0.01)
-                        sum = np.sqrt(sum)*math.pi/.18      #centidegrees to radians!
-                        return sum*xyz
+                        Sum = np.sum(np.multiply(Shkl,Strm))
+                        Sum = np.where(Sum > 0.01,Sum,0.01)
+                        Sum = np.sqrt(Sum)
+                        return Sum*xyz
                         
                     Shkl = np.array(coeff[4])

trunk/GSASIIspc.py

@@ -18 +18 @@
 import numpy.ma as ma
 import numpy.linalg as nl
+import scipy.optimize as so
 import math
 import sys
@@ -25 +26 @@
 GSASIIpath.SetVersionNumber("$Revision$")
 import pyspg
+
+npsind = lambda x: np.sin(x*np.pi/180.)
+npcosd = lambda x: np.cos(x*np.pi/180.)
 
 def SpcGroup(SGSymbol):
@@ -731 +735 @@
     
 def Muiso2Shkl(muiso,SGData,cell):
-    "this is to convert isotropic mustrain to generalized Shkls - doesn't work just now"
+    "this is to convert isotropic mustrain to generalized Shkls"
     import GSASIIlattice as G2lat
-    from scipy.optimize import fmin
     A = G2lat.cell2AB(cell)[0]
-    def minMus(Shkl,H,muiso,SGData,A):
+    
+    def minMus(Shkl,muiso,H,SGData,A):
         U = np.inner(A.T,H)
-        S = np.array(MustrainCoeff(H.T,SGData))
-        sum = np.sqrt(np.sum(np.multiply(S,Shkl)))
-        return abs(muiso-sum*H)
+        S = np.array(MustrainCoeff(U,SGData))
+        Sum = np.sqrt(np.sum(np.multiply(S,Shkl[:,np.newaxis]),axis=0))
+        rad = np.sqrt(np.sum((Sum[:,np.newaxis]*H)**2,axis=1))
+        return (muiso-rad)**2
+        
     laue = SGData['SGLaue']
+    PHI = np.linspace(0.,360.,60,True)
+    PSI = np.linspace(0.,180.,60,True)
+    X = np.outer(npsind(PHI),npsind(PSI))
+    Y = np.outer(npcosd(PHI),npsind(PSI))
+    Z = np.outer(np.ones(np.size(PHI)),npcosd(PSI))
+    HKL = np.dstack((X,Y,Z))
     if laue in ['m3','m3m']:
-        H = [[1,0,0],[1,1,0]]
-        S0 = [0.01,0.01]
+        S0 = [1000.,1000.]
     elif laue in ['6/m','6/mmm','3m1']:
-        H = [[1,0,0],[0,0,1],[1,0,1]]
-        S0 = [0.01,0.01,0.01]
+        S0 = [1000.,1000.,1000.]
     elif laue in ['31m','3']:
-        H = [[1,0,0],[0,0,1],[1,0,1],[1,1,1]]
-        S0 = [0.01,0.01,0.01,0.01]
+        S0 = [1000.,1000.,1000.,1000.]
     elif laue in ['3R','3mR']:
-        H = [[1,0,0],[1,1,0],[1,0,1],[1,1,1]]
-        S0 = [0.01,0.01,0.01,0.01]
+        S0 = [1000.,1000.,1000.,1000.]
     elif laue in ['4/m','4/mmm']:
-        H = [[1,0,0],[0,0,1],[1,1,0],[1,0,1]]
-        S0 = [0.01,0.01,0.01,0.01]
+        S0 = [1000.,1000.,1000.,1000.]
     elif laue in ['mmm']:
-        H = [[1,0,0],[0,1,0],[0,0,1],[1,1,0],[1,0,1],[0,1,1]]
-        S0 = [0.01,0.01,0.01,0.01,0.01,0.01]
+        S0 = [1000.,1000.,1000.,1000.,1000.,1000.]
     elif laue in ['2/m']:
-        H = [[1,0,0],[0,1,0],[0,0,1],[1,1,0],[1,0,1],[0,1,1]]
-        if uniq == 'a':
-            H.append([0,1,-1])
-            H.append([0,-2,1])
-        elif uniq == 'b':
-            H.append([1,0,-1])
-            H.append([-2,0,1])
-        elif uniq == 'c':
-            H.append([1,-1,0])
-            H.append([-2,1,0])
-        H.append([1,1,1])
-        S0 = [9*[0.01,]]
+        S0 = [1000.,1000.,1000.,0.,0.,0.,0.,0.,0.]
     else:
-        H = [[1,0,0],[0,1,0],[0,0,1],[1,1,0],[1,0,1],[0,1,1],
-            [-1,1,0],[1,0,-1],[0,-1,1],[1,-2,0],[-2,0,1],[0,1,-2],
-            [1,-1,1],[-1, 1, 1],[1,-1,1]]
-        S0 = [15*[0.01,]]
-    H = np.array(H)
+        S0 = [1000.,1000.,1000.,1000.,1000., 1000.,1000.,1000.,1000.,1000., 
+            1000.,1000.,0.,0.,0.]
     S0 = np.array(S0)
-    return fmin(minMus,S0,(H,muiso,SGData,A))
+    HKL = np.reshape(HKL,(-1,3))
+    result = so.leastsq(minMus,S0,(np.ones(HKL.shape[0])*muiso,HKL,SGData,A))
+    return result[0]
        
 def SytSym(XYZ,SGData):

trunk/GSASIIstrMath.py

@@ -1190 +1190 @@
             for i,strm in enumerate(Strms):
                 Sum += parmDict[phfx+'Mustrain:'+str(i)]*strm
-            Mgam = refl[4]**2*tand(refl[5]/2.)*np.sqrt(Sum)
+            Mgam = 0.018*refl[4]**2*tand(refl[5]/2.)*np.sqrt(Sum)/np.pi
     elif 'T' in calcControls[hfx+'histType']:
         #crystallite size
@@ -1289 +1289 @@
             sigDict[phfx+'Mustrain;a'] = 2*(Mgam/Sa+dsa)*Mgam*(1.-parmDict[phfx+'Mustrain;mx'])**2/ateln2       
         else:       #generalized - P.W. Stephens model
-            const = refl[4]**2*tanth
+            const = 0.018*refl[4]**2*tanth/np.pi
             Strms = G2spc.MustrainCoeff(refl[:3],SGData)
             Sum = 0