Changeset 3634


Ignore:
Timestamp:
Oct 1, 2018 8:23:42 AM (3 years ago)
Author:
vondreele
Message:

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

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIindex.py

    r3633 r3634  
    836836# A = 0 for random cell, volume normalized to V1;
    837837# returns number of generated hkls, M20, X20 & A for best found
    838     mHKL = [3,3,3, 5,5, 5,5, 7,7,7,7, 9,9, 10]
     838    mHKL = [3,3,3, 5,5, 5,5, 7,7,7,7,7,7, 9,9, 10]
    839839    dmin = getDmin(peaks)-0.05
    840840    amin = 2.5
     
    10051005                            GoOn = False
    10061006                            break
    1007                         if ibrav < 11:
     1007                        if ibrav < 13:
    10081008                            V1 *= 1.1
    1009                         elif ibrav in range(11,14):
     1009                        elif ibrav in range(13,16):
    10101010                            V1 *= 1.05
    10111011                        if not GoOn:
     
    10391039    NeedTestData = False
    10401040    global TestData
    1041     TestData = [12, [7.,8.70,10.86,90.,102.95,90.], [7.76006,8.706215,10.865679,90.,102.947,90.],3,
     1041    TestData = [14, [7.,8.70,10.86,90.,102.95,90.], [7.76006,8.706215,10.865679,90.,102.947,90.],3,
    10421042        [[2.176562137832974, 761.60902227696033, True, True, 0, 0, 1, 10.591300714328161, 10.589436],
    10431043        [3.0477561489789498, 4087.2956049071572, True, True, 1, 0, 0, 7.564238997554908, 7.562777],
     
    10701070        ]
    10711071    global TestData2
    1072     TestData2 = [12, [0.15336547830008007, 0.017345499139401827, 0.008122368657493792, 0, 0.02893538955687591, 0], 3,
     1072    TestData2 = [14, [0.15336547830008007, 0.017345499139401827, 0.008122368657493792, 0, 0.02893538955687591, 0], 3,
    10731073        [[2.176562137832974, 761.6090222769603, True, True, 0, 0, 1, 10.591300714328161, 11.095801],
    10741074        [3.0477561489789498, 4087.295604907157, True, True, 0, 1, 0, 7.564238997554908, 7.592881],
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