Changeset 3634

Timestamp:

Oct 1, 2018 8:23:42 AM (5 years ago)

Author:

vondreele

Message:

fixes to PWDR indexing after adding A & C-centered orthorhombic

File:

• trunk/GSASIIindex.py (modified) (4 diffs)

trunk/GSASIIindex.py

@@ -836 +836 @@
 # A = 0 for random cell, volume normalized to V1;
 # returns number of generated hkls, M20, X20 & A for best found
-    mHKL = [3,3,3, 5,5, 5,5, 7,7,7,7, 9,9, 10]
+    mHKL = [3,3,3, 5,5, 5,5, 7,7,7,7,7,7, 9,9, 10]
     dmin = getDmin(peaks)-0.05
     amin = 2.5
@@ -1005 +1005 @@
                             GoOn = False
                             break
-                        if ibrav < 11:
+                        if ibrav < 13:
                             V1 *= 1.1
-                        elif ibrav in range(11,14):
+                        elif ibrav in range(13,16):
                             V1 *= 1.05
                         if not GoOn:
@@ -1039 +1039 @@
     NeedTestData = False
     global TestData
-    TestData = [12, [7.,8.70,10.86,90.,102.95,90.], [7.76006,8.706215,10.865679,90.,102.947,90.],3,
+    TestData = [14, [7.,8.70,10.86,90.,102.95,90.], [7.76006,8.706215,10.865679,90.,102.947,90.],3,
         [[2.176562137832974, 761.60902227696033, True, True, 0, 0, 1, 10.591300714328161, 10.589436], 
         [3.0477561489789498, 4087.2956049071572, True, True, 1, 0, 0, 7.564238997554908, 7.562777], 
@@ -1070 +1070 @@
         ]
     global TestData2
-    TestData2 = [12, [0.15336547830008007, 0.017345499139401827, 0.008122368657493792, 0, 0.02893538955687591, 0], 3,
+    TestData2 = [14, [0.15336547830008007, 0.017345499139401827, 0.008122368657493792, 0, 0.02893538955687591, 0], 3,
         [[2.176562137832974, 761.6090222769603, True, True, 0, 0, 1, 10.591300714328161, 11.095801], 
         [3.0477561489789498, 4087.295604907157, True, True, 0, 1, 0, 7.564238997554908, 7.592881],