Changeset 4542

Timestamp:

Aug 14, 2020 5:24:27 PM (3 years ago)

Author:

vondreele

Message:

revert PeaksUniqure? back to version <#4473 so it properly does sorted map peaks

File:

• trunk/GSASIImath.py (modified) (1 diff)

trunk/GSASIImath.py

@@ -3927 +3927 @@
     SGData = generalData['SGData']
     mapPeaks = data['Map Peaks']
-    XYZ = {ind:np.array(mapPeaks[ind][1:4]) for ind in Ind}
-    Indx = [True for ind in Ind]
-    Unique = []
-    # scan through peaks, finding all peaks equivalent to peak ind
+    
+    
+    Indx = {}
+    XYZ = {}
+    for ind in Ind:
+        XYZ[ind] = np.array(mapPeaks[ind][1:4])
+        Indx[ind] = True
     for ind in Ind:
         if Indx[ind]:
             xyz = XYZ[ind]
-            dups = []
             for jnd in Ind:
-                # only consider peaks we have not looked at before
-                # and were not already found to be equivalent
-                if jnd > ind and Indx[jnd]:                        
+                if ind != jnd and Indx[jnd]:                        
                     Equiv = G2spc.GenAtom(XYZ[jnd],SGData,Move=True)
                     xyzs = np.array([equiv[0] for equiv in Equiv])
-                    if not noDuplicate(xyz,xyzs,Amat):
-                        Indx[jnd] = False
-                        dups.append(jnd)
-            # select the unique peak closest to cell center
-            cntr = mapPeaks[ind][-1]
-            icntr = ind
-            for jnd in dups:
-                if mapPeaks[jnd][-1] < cntr:
-                    cntr = mapPeaks[jnd][-1]
-                    icntr = jnd
-            Unique.append(icntr)
-    return Unique
-
+                    Indx[jnd] = noDuplicate(xyz,xyzs,Amat)
+    Ind = []
+    for ind in Indx:
+        if Indx[ind]:
+            Ind.append(ind)
+    return Ind
+    
+    
+    
+    
+    
+    
+    # XYZ = {ind:np.array(mapPeaks[ind][1:4]) for ind in Ind}
+    # Indx = [True for ind in Ind]
+    # Unique = []
+    # # scan through peaks, finding all peaks equivalent to peak ind
+    # for ind in Ind:
+    #     if Indx[ind]:
+    #         xyz = XYZ[ind]
+    #         dups = []
+    #         for jnd in Ind:
+    #             # only consider peaks we have not looked at before
+    #             # and were not already found to be equivalent
+    #             if jnd > ind and Indx[jnd]:                        
+    #                 Equiv = G2spc.GenAtom(XYZ[jnd],SGData,Move=True)
+    #                 xyzs = np.array([equiv[0] for equiv in Equiv])
+    #                 if not noDuplicate(xyz,xyzs,Amat):
+    #                     Indx[jnd] = False
+    #                     dups.append(jnd)
+    #                 Indx[jnd] = noDuplicate(xyz,xyzs,Amat)
+    # #        # select the unique peak closest to cell center
+    # #         cntr = mapPeaks[ind][-1]
+    # #         icntr = ind
+    # #         for jnd in dups:
+    # #             if mapPeaks[jnd][-1] < cntr:
+    # #                 cntr = mapPeaks[jnd][-1]
+    # #                 icntr = jnd
+    # #         Unique.append(icntr)
+    # # return Unique
+    # Ind = []
+    # for ind in Indx:
+    #     if Indx[ind]:
+    #         Ind.append(ind)
+    # return Ind
 ################################################################################
 ##### Dysnomia setup & return stuff