Changeset 1146

Timestamp:

Nov 16, 2013 8:13:44 AM (9 years ago)

Author:

vondreele

Message:

small mods

File:

• trunk/GSASIImath.py (modified) (5 diffs)

trunk/GSASIImath.py

@@ -1553 +1553 @@
             dH = H-hkl
             dang = ang-ang0
-            if np.any(np.abs(dH)-Hmax > 0):    #keep low order DHs
+            if np.any(np.abs(dH)- Hmax > 0):    #keep low order DHs
                 continue
             DH.append(dH)
@@ -1643 +1643 @@
         CEsig = np.std(CErho)
         CFrho = np.where(np.real(CErho) >= flipData['k-factor']*CEsig,CErho,-CErho)
-        CFrho = np.where(np.real(CErho) <= flipData['k-Max']*CEsig,CFrho,-CFrho)      #solves U atom problem! make 20. adjustible
+        CFrho = np.where(np.real(CErho) <= flipData['k-Max']*CEsig,CFrho,-CFrho)      #solves U atom problem!
         CFhkl = fft.ifftshift(fft.ifftn(CFrho))
         CFhkl = np.where(CFhkl,CFhkl,1.0)           #avoid divide by zero
@@ -1661 +1661 @@
     CErho = np.real(fft.fftn(fft.fftshift(CEhkl)))
     print ' No.cycles = ',Ncyc,'Residual Rcf =%8.3f%s'%(Rcf,'%')+' Map size:',CErho.shape
-    roll = findOffset(SGData,A,CEhkl)
+    roll = findOffset(SGData,A,CEhkl)               #CEhkl needs to be just the observed set, not the full set!
         
     mapData['Rcf'] = Rcf
@@ -1690 +1690 @@
     norm = 1./(np.sqrt(3.)*np.sqrt(2.*np.pi)**3)
     
-    def noDuplicate(xyz,peaks,Amat):
-        XYZ = np.inner(Amat,xyz)
-        if True in [np.allclose(XYZ,np.inner(Amat,peak),atol=0.5) for peak in peaks]:
-            print ' Peak',xyz,' <0.5A from another peak'
-            return False
-        return True
-                            
+#    def noDuplicate(xyz,peaks,Amat):
+#        XYZ = np.inner(Amat,xyz)
+#        if True in [np.allclose(XYZ,np.inner(Amat,peak),atol=0.5) for peak in peaks]:
+#            print ' Peak',xyz,' <0.5A from another peak'
+#            return False
+#        return True
+#                            
     def fixSpecialPos(xyz,SGData,Amat):
         equivs = G2spc.GenAtom(xyz,SGData,Move=True)
@@ -1848 +1848 @@
 
     def noDuplicate(xyz,peaks,Amat):
-        if True in [np.allclose(np.inner(Amat,xyz),np.inner(Amat,peak),atol=0.5) for peak in peaks]:
+        if True in [np.allclose(np.inner(Amat,xyz),np.inner(Amat,peak),atol=1.0) for peak in peaks]:
             return False
         return True