Changeset 422 for trunk/GSASIIstruct.py

Timestamp:

Nov 17, 2011 5:31:16 PM (11 years ago)

Author:

vondreele

Message:

fixes to position related derivatives

File:

• trunk/GSASIIstruct.py (modified) (2 diffs)

trunk/GSASIIstruct.py

@@ -1985 +1985 @@
     dstsq = G2lat.calc_rDsq(np.array([h,k,l]),A)
     dst = np.sqrt(dstsq)
-    pos = refl[5]
-    const = dpr/np.sqrt(1.0-wave*dst/4.0)
+    pos = refl[5]-parmDict[hfx+'Zero']
+    const = dpr/np.sqrt(1.0-wave**2*dstsq/4.0)
     dpdw = const*dst
     dpdA = np.array([h**2,k**2,l**2,h*k,h*l,k*l])
@@ -2238 +2238 @@
             return [[pfx+'A0',dpdA[0]],[pfx+'A1',dpdA[1]],[pfx+'A2',dpdA[2]]]
         elif SGData['SGLaue'] in ['4/m','4/mmm']:
-            return [[pfx+'A0',dpdA[0]+dpdA[1]],[pfx+'A2',dpdA[2]]]
+#            return [[pfx+'A0',dpdA[0]+dpdA[1]],[pfx+'A2',dpdA[2]]]
+            return [[pfx+'A0',dpdA[0]],[pfx+'A2',dpdA[2]]]
         elif SGData['SGLaue'] in ['6/m','6/mmm','3m1', '31m', '3']:
-            return [[pfx+'A0',dpdA[0]+dpdA[1]+dpdA[3]],[pfx+'A2',dpdA[2]]]
+#            return [[pfx+'A0',dpdA[0]+dpdA[1]+dpdA[3]],[pfx+'A2',dpdA[2]]]
+            return [[pfx+'A0',dpdA[0]],[pfx+'A2',dpdA[2]]]
         elif SGData['SGLaue'] in ['3R', '3mR']:
             return [[pfx+'A0',dpdA[0]+dpdA[1]+dpdA[2]],[pfx+'A3',dpdA[3]+dpdA[4]+dpdA[5]]]                       
         elif SGData['SGLaue'] in ['m3m','m3']:
-            return [[pfx+'A0',dpdA[0]+dpdA[1]+dpdA[2]]]
+#            return [[pfx+'A0',dpdA[0]+dpdA[1]+dpdA[2]]]
+            return [[pfx+'A0',dpdA[0]]]
     # create a list of dependent variables and set up a dictionary to hold their derivatives
     dependentVars = G2mv.GetDependentVars()