Changeset 1572 for trunk/GSASIIindex.py

Timestamp:

Nov 17, 2014 4:37:02 PM (8 years ago)

Author:

vondreele

Message:

complete SS indexing, apply hklm extinction rules
cleanup indexing, cell refine, load cell, make new phase, calibration, etc.

File:

• trunk/GSASIIindex.py (modified) (8 diffs)

trunk/GSASIIindex.py

@@ -230 +230 @@
     import bisect
     N = len(HKL)
-    if N == 0: return False
+    if N == 0: return False,peaks
     hklds = list(np.array(HKL).T[-2])+[1000.0,0.0,]
     hklds.sort()                                        # ascending sort - upper bound at end
@@ -265 +265 @@
                 peak[3] = True
     if hklmax[0]*hklmax[1]*hklmax[2] > 0:
-        return True
-    else:
-        return False
+        return True,peaks
+    else:
+        return False,peaks  #nothing indexed!
         
 def Values2A(ibrav,values):
@@ -443 +443 @@
     tries = 0
     HKL = G2lat.GenHBravais(dmin,ibrav,A)
-    while len(HKL) > 2 and IndexPeaks(peaks,HKL):
+    while len(HKL) > 2 and IndexPeaks(peaks,HKL)[0]:
         Pwr = pwr - (tries % 2)
         HKL = []
@@ -494 +494 @@
         HKL = G2lat.GenHBravais(dmin,ibrav,A[:])
         if len(HKL) > mHKL[ibrav]:
-            IndexPeaks(peaks,HKL)
+            peaks = IndexPeaks(peaks,HKL)[1]
             Asave.append([calc_M20(peaks,HKL),A[:]])
     tries = 0
@@ -506 +506 @@
         HKL = G2lat.GenHBravais(dmin,ibrav,Abeg)
         
-        if IndexPeaks(peaks,HKL) and len(HKL) > mHKL[ibrav]:
+        if IndexPeaks(peaks,HKL)[0] and len(HKL) > mHKL[ibrav]:
             Lhkl,M20,X20,Aref = refinePeaks(peaks,ibrav,Abeg)
             Asave.append([calc_M20(peaks,HKL),Aref[:]])
@@ -514 +514 @@
                     Lhkl,M20,X20,Aref = refinePeaks(peaks,ibrav,Abeg)
                     HKL = G2lat.GenHBravais(dmin,ibrav,Aref)
-                    IndexPeaks(peaks,HKL)
+                    peaks = IndexPeaks(peaks,HKL)[1]
                     Asave.append([calc_M20(peaks,HKL),Aref[:]])
             elif ibrav == 11:                      #C-centered monoclinic
@@ -520 +520 @@
                 Lhkl,M20,X20,Aref = refinePeaks(peaks,ibrav,Abeg)
                 HKL = G2lat.GenHBravais(dmin,ibrav,Aref)
-                IndexPeaks(peaks,HKL)
+                peaks = IndexPeaks(peaks,HKL)[1]
                 Asave.append([calc_M20(peaks,HKL),Aref[:]])
         else:
@@ -625 +625 @@
                                         A = monoCellReduce(ibrav,A[:])
                                     HKL = G2lat.GenHBravais(dmin,ibrav,A)
-                                    IndexPeaks(peaks,HKL)
+                                    peaks = IndexPeaks(peaks,HKL)[1]
                                     a,b,c,alp,bet,gam = G2lat.A2cell(A)
                                     V = G2lat.calc_V(A)