Changeset 1587 for trunk/GSASIIindex.py

Timestamp:

Nov 27, 2014 9:34:45 AM (8 years ago)

Author:

vondreele

Message:

use successive approx. to get d from TOF
allow sorting on a,b,c,alp,bet,gam, vol & m20 in cell indexed table
put in derivatives for fitCell inside indexing routine - better accuracy & speed
add a couple more orthos to SS table

File:

• trunk/GSASIIindex.py (modified) (3 diffs)

trunk/GSASIIindex.py

@@ -244 +244 @@
     return X
                 
-def sortVolume(cells):
+def sortCells(cells,col):
     #cells is M20,X20,Bravais,a,b,c,alp,bet,gam,volume
-    #sort smallest volume 1st
+    #sort smallest a,b,c,alpha,beta,gamma or volume 1st
     T = []
     for i,M in enumerate(cells):
-        T.append((M[9],i))
+        T.append((M[col],i))
     D = dict(zip(T,cells))
     T.sort()
@@ -256 +256 @@
         X.append(D[key])
     return X
+    
+def findMV(peaks,HKL,ssopt):
+#    import basinhopping as bh
+    print ssopt
+    return ssopt['ModVec']
                 
 def IndexPeaks(peaks,HKL):
@@ -405 +410 @@
         Qc = G2lat.calc_rDsq(H,A)
         return (Qo-Qc)*d**Pwr
+        
+    def dervFit(values,ibrav,d,H,Pwr):
+        if ibrav in [0,1,2]:
+            derv = [H[0]*H[0]+H[1]*H[1]+H[2]*H[2],]
+        elif ibrav in [3,4,]:
+            derv = [H[0]*H[0]+H[1]*H[1]+H[0]*H[1],H[2]*H[2]]
+        elif ibrav in [5,6]:
+            derv = [H[0]*H[0]+H[1]*H[1],H[2]*H[2]]
+        elif ibrav in [7,8,9,10]:
+            derv = [H[0]*H[0],H[1]*H[1],H[2]*H[2]]
+        elif ibrav in [11,12]:
+            derv = [H[0]*H[0],H[1]*H[1],H[2]*H[2],H[0]*H[2]]
+        else:
+            derv = [H[0]*H[0],H[1]*H[1],H[2]*H[2],H[0]*H[1],H[0]*H[2],H[1]*H[2]]
+        derv = -np.array(derv)
+        return (derv*d**Pwr).T
     
     Peaks = np.array(peaks).T
-    
     values = A2values(ibrav,A)
-    result = so.leastsq(errFit,values,full_output=True,ftol=0.0001,
+    result = so.leastsq(errFit,values,Dfun=dervFit,full_output=True,ftol=0.000001,
         args=(ibrav,Peaks[7],Peaks[4:7],Pwr))
     A = Values2A(ibrav,result[0])