Changeset 2448

Timestamp:

Aug 24, 2016 12:14:59 PM (6 years ago)

Author:

vondreele

Message:

fix error in getCellEsd - bad v*mat*v inner product. Cell esds now OK

Location:

trunk

Files:

• GSASIImath.py (modified) (1 diff)
• GSASIIstrIO.py (modified) (3 diffs)
• GSASIIstrMain.py (modified) (1 diff)

trunk/GSASIImath.py

@@ -2328 +2328 @@
         esd = 0
         esdoff = 5
+#    if esd < 1.e-5:
+#        esd = 0
+#        esdoff = 5
     elif esd != 0:
         # transform the esd to a one or two digit integer

trunk/GSASIIstrIO.py

@@ -1480 +1480 @@
     Ax = np.array(A)
     Ax[3:] /= 2.
-    drVdA = np.array([Ax[1]*Ax[2]-Ax[5]**2,Ax[0]*Ax[2]-Ax[4]**2,Ax[0]*Ax[1]-Ax[3]**2,
-        Ax[4]*Ax[5]-Ax[2]*Ax[3],Ax[3]*Ax[5]-Ax[1]*Ax[4],Ax[3]*Ax[4]-Ax[0]*Ax[5]])
+    drVdA = np.array([
+        Ax[1]*Ax[2]-Ax[5]**2,
+        Ax[0]*Ax[2]-Ax[4]**2,
+        Ax[0]*Ax[1]-Ax[3]**2,
+        Ax[4]*Ax[5]-Ax[2]*Ax[3],
+        Ax[3]*Ax[5]-Ax[1]*Ax[4],
+        Ax[3]*Ax[4]-Ax[0]*Ax[5]])
     srcvlsq = np.inner(drVdA,np.inner(vcov,drVdA.T))
     Vol = 1/np.sqrt(rVsq)
-    sigVol = Vol**3*np.sqrt(srcvlsq)/2.
+    sigVol = Vol**3*np.sqrt(srcvlsq)/2.         #ok - checks with GSAS
     R123 = Ax[0]*Ax[1]*Ax[2]
     dsasdg = np.zeros((3,6))
@@ -1514 +1519 @@
                 dadg[i0][ij] = dadg[i0][ij]-0.5*cell[i0]/Ax[i0]
             dadg[i3][ij] = -dadg[i3][ij]*rsin[2-i0]*dpr
-    sigMat = np.inner(dadg,np.inner(vcov,dadg.T))
+    sigMat = np.inner(dadg,np.inner(dadg,vcov))
     var = np.diag(sigMat)
     CS = np.where(var>0.,np.sqrt(var),0.)
@@ -1526 +1531 @@
         line = '   name      x         y         z      frac   Uiso     U11     U22     U33     U12     U13     U23'
         if General['Type'] == 'magnetic':
-            line += '   Mx     My     Mz'
+            line = line[:24]+'   Mx     My     Mz'+line[24:]
         elif General['Type'] == 'macromolecular':
             line = ' res no residue chain '+line

trunk/GSASIIstrMain.py

@@ -490 +490 @@
         names = [' a = ',' b = ',' c = ',' alpha = ',' beta = ',' gamma = ',' Volume = ']
         valEsd = [G2mth.ValEsd(Cell[i],cellSig[i],True) for i in range(7)]
-
+        
     Factor = DisAglCtls['Factors']
     Radii = dict(zip(DisAglCtls['AtomTypes'],zip(DisAglCtls['BondRadii'],DisAglCtls['AngleRadii'])))