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fix import of pyspg (binary module); redo spg & lattice unit tests
1 parent 10c9f03 commit b4dbfcc

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‎GSASII/GSASIIlattice.py‎

Lines changed: 0 additions & 358 deletions
Original file line numberDiff line numberDiff line change
@@ -3005,361 +3005,3 @@ def textureIndex(SHCoef):
30053005

30063006
cellUlbl = ('a','b','c',u'\u03B1',u'\u03B2',u'\u03B3')
30073007
'unicode labels for a, b, c, alpha, beta, gamma'
3008-
3009-
# self-test materials follow.
3010-
selftestlist = []
3011-
'''Defines a list of self-tests'''
3012-
selftestquiet = True
3013-
def _ReportTest():
3014-
'Report name and doc string of current routine when ``selftestquiet`` is False'
3015-
if not selftestquiet:
3016-
import inspect
3017-
caller = inspect.stack()[1][3]
3018-
doc = eval(caller).__doc__
3019-
if doc is not None:
3020-
print('testing '+__file__+' with '+caller+' ('+doc+')')
3021-
else:
3022-
print('testing '+__file__()+" with "+caller)
3023-
NeedTestData = True
3024-
def TestData():
3025-
array = np.array
3026-
global NeedTestData
3027-
NeedTestData = False
3028-
global CellTestData
3029-
# output from uctbx computed on platform darwin on 2010-05-28
3030-
CellTestData = [
3031-
# cell, g, G, cell*, V, V*
3032-
[(4, 4, 4, 90, 90, 90),
3033-
array([[ 1.60000000e+01, 9.79717439e-16, 9.79717439e-16],
3034-
[ 9.79717439e-16, 1.60000000e+01, 9.79717439e-16],
3035-
[ 9.79717439e-16, 9.79717439e-16, 1.60000000e+01]]), array([[ 6.25000000e-02, 3.82702125e-18, 3.82702125e-18],
3036-
[ 3.82702125e-18, 6.25000000e-02, 3.82702125e-18],
3037-
[ 3.82702125e-18, 3.82702125e-18, 6.25000000e-02]]), (0.25, 0.25, 0.25, 90.0, 90.0, 90.0), 64.0, 0.015625],
3038-
# cell, g, G, cell*, V, V*
3039-
[(4.0999999999999996, 5.2000000000000002, 6.2999999999999998, 100, 80, 130),
3040-
array([[ 16.81 , -13.70423184, 4.48533243],
3041-
[-13.70423184, 27.04 , -5.6887143 ],
3042-
[ 4.48533243, -5.6887143 , 39.69 ]]), array([[ 0.10206349, 0.05083339, -0.00424823],
3043-
[ 0.05083339, 0.06344997, 0.00334956],
3044-
[-0.00424823, 0.00334956, 0.02615544]]), (0.31947376387537696, 0.25189277536327803, 0.16172643497798223, 85.283666420376008, 94.716333579624006, 50.825714168082683), 100.98576357983838, 0.0099023858863968445],
3045-
# cell, g, G, cell*, V, V*
3046-
[(3.5, 3.5, 6, 90, 90, 120),
3047-
array([[ 1.22500000e+01, -6.12500000e+00, 1.28587914e-15],
3048-
[ -6.12500000e+00, 1.22500000e+01, 1.28587914e-15],
3049-
[ 1.28587914e-15, 1.28587914e-15, 3.60000000e+01]]), array([[ 1.08843537e-01, 5.44217687e-02, 3.36690552e-18],
3050-
[ 5.44217687e-02, 1.08843537e-01, 3.36690552e-18],
3051-
[ 3.36690552e-18, 3.36690552e-18, 2.77777778e-02]]), (0.32991443953692895, 0.32991443953692895, 0.16666666666666669, 90.0, 90.0, 60.000000000000021), 63.652867178156257, 0.015710211406520427],
3052-
]
3053-
global CoordTestData
3054-
CoordTestData = [
3055-
# cell, ((frac, ortho),...)
3056-
((4,4,4,90,90,90,), [
3057-
((0.10000000000000001, 0.0, 0.0),(0.40000000000000002, 0.0, 0.0)),
3058-
((0.0, 0.10000000000000001, 0.0),(2.4492935982947065e-17, 0.40000000000000002, 0.0)),
3059-
((0.0, 0.0, 0.10000000000000001),(2.4492935982947065e-17, -2.4492935982947065e-17, 0.40000000000000002)),
3060-
((0.10000000000000001, 0.20000000000000001, 0.29999999999999999),(0.40000000000000013, 0.79999999999999993, 1.2)),
3061-
((0.20000000000000001, 0.29999999999999999, 0.10000000000000001),(0.80000000000000016, 1.2, 0.40000000000000002)),
3062-
((0.29999999999999999, 0.20000000000000001, 0.10000000000000001),(1.2, 0.80000000000000004, 0.40000000000000002)),
3063-
((0.5, 0.5, 0.5),(2.0, 1.9999999999999998, 2.0)),
3064-
]),
3065-
# cell, ((frac, ortho),...)
3066-
((4.1,5.2,6.3,100,80,130,), [
3067-
((0.10000000000000001, 0.0, 0.0),(0.40999999999999998, 0.0, 0.0)),
3068-
((0.0, 0.10000000000000001, 0.0),(-0.33424955703700043, 0.39834311042186865, 0.0)),
3069-
((0.0, 0.0, 0.10000000000000001),(0.10939835193016617, -0.051013289294572106, 0.6183281045774256)),
3070-
((0.10000000000000001, 0.20000000000000001, 0.29999999999999999),(0.069695941716497567, 0.64364635296002093, 1.8549843137322766)),
3071-
((0.20000000000000001, 0.29999999999999999, 0.10000000000000001),(-0.073350319180835066, 1.1440160419710339, 0.6183281045774256)),
3072-
((0.29999999999999999, 0.20000000000000001, 0.10000000000000001),(0.67089923785616512, 0.74567293154916525, 0.6183281045774256)),
3073-
((0.5, 0.5, 0.5),(0.92574397446582857, 1.7366491056364828, 3.0916405228871278)),
3074-
]),
3075-
# cell, ((frac, ortho),...)
3076-
((3.5,3.5,6,90,90,120,), [
3077-
((0.10000000000000001, 0.0, 0.0),(0.35000000000000003, 0.0, 0.0)),
3078-
((0.0, 0.10000000000000001, 0.0),(-0.17499999999999993, 0.3031088913245536, 0.0)),
3079-
((0.0, 0.0, 0.10000000000000001),(3.6739403974420595e-17, -3.6739403974420595e-17, 0.60000000000000009)),
3080-
((0.10000000000000001, 0.20000000000000001, 0.29999999999999999),(2.7675166561703527e-16, 0.60621778264910708, 1.7999999999999998)),
3081-
((0.20000000000000001, 0.29999999999999999, 0.10000000000000001),(0.17500000000000041, 0.90932667397366063, 0.60000000000000009)),
3082-
((0.29999999999999999, 0.20000000000000001, 0.10000000000000001),(0.70000000000000018, 0.6062177826491072, 0.60000000000000009)),
3083-
((0.5, 0.5, 0.5),(0.87500000000000067, 1.5155444566227676, 3.0)),
3084-
]),
3085-
]
3086-
global LaueTestData #generated by GSAS
3087-
LaueTestData = {
3088-
'R 3 m':[(4.,4.,6.,90.,90.,120.),((1,0,1,6),(1,0,-2,6),(0,0,3,2),(1,1,0,6),(2,0,-1,6),(2,0,2,6),
3089-
(1,1,3,12),(1,0,4,6),(2,1,1,12),(2,1,-2,12),(3,0,0,6),(1,0,-5,6),(2,0,-4,6),(3,0,-3,6),(3,0,3,6),
3090-
(0,0,6,2),(2,2,0,6),(2,1,4,12),(2,0,5,6),(3,1,-1,12),(3,1,2,12),(1,1,6,12),(2,2,3,12),(2,1,-5,12))],
3091-
'R 3':[(4.,4.,6.,90.,90.,120.),((1,0,1,6),(1,0,-2,6),(0,0,3,2),(1,1,0,6),(2,0,-1,6),(2,0,2,6),(1,1,3,6),
3092-
(1,1,-3,6),(1,0,4,6),(3,-1,1,6),(2,1,1,6),(3,-1,-2,6),(2,1,-2,6),(3,0,0,6),(1,0,-5,6),(2,0,-4,6),
3093-
(2,2,0,6),(3,0,3,6),(3,0,-3,6),(0,0,6,2),(3,-1,4,6),(2,0,5,6),(2,1,4,6),(4,-1,-1,6),(3,1,-1,6),
3094-
(3,1,2,6),(4,-1,2,6),(2,2,-3,6),(1,1,-6,6),(1,1,6,6),(2,2,3,6),(2,1,-5,6),(3,-1,-5,6))],
3095-
'P 3':[(4.,4.,6.,90.,90.,120.),((0,0,1,2),(1,0,0,6),(1,0,1,6),(0,0,2,2),(1,0,-1,6),(1,0,2,6),(1,0,-2,6),
3096-
(1,1,0,6),(0,0,3,2),(1,1,1,6),(1,1,-1,6),(1,0,3,6),(1,0,-3,6),(2,0,0,6),(2,0,-1,6),(1,1,-2,6),
3097-
(1,1,2,6),(2,0,1,6),(2,0,-2,6),(2,0,2,6),(0,0,4,2),(1,1,-3,6),(1,1,3,6),(1,0,-4,6),(1,0,4,6),
3098-
(2,0,-3,6),(2,1,0,6),(2,0,3,6),(3,-1,0,6),(2,1,1,6),(3,-1,-1,6),(2,1,-1,6),(3,-1,1,6),(1,1,4,6),
3099-
(3,-1,2,6),(3,-1,-2,6),(1,1,-4,6),(0,0,5,2),(2,1,2,6),(2,1,-2,6),(3,0,0,6),(3,0,1,6),(2,0,4,6),
3100-
(2,0,-4,6),(3,0,-1,6),(1,0,-5,6),(1,0,5,6),(3,-1,-3,6),(2,1,-3,6),(2,1,3,6),(3,-1,3,6),(3,0,-2,6),
3101-
(3,0,2,6),(1,1,5,6),(1,1,-5,6),(2,2,0,6),(3,0,3,6),(3,0,-3,6),(0,0,6,2),(2,0,-5,6),(2,1,-4,6),
3102-
(2,2,-1,6),(3,-1,-4,6),(2,2,1,6),(3,-1,4,6),(2,1,4,6),(2,0,5,6),(1,0,-6,6),(1,0,6,6),(4,-1,0,6),
3103-
(3,1,0,6),(3,1,-1,6),(3,1,1,6),(4,-1,-1,6),(2,2,2,6),(4,-1,1,6),(2,2,-2,6),(3,1,2,6),(3,1,-2,6),
3104-
(3,0,4,6),(3,0,-4,6),(4,-1,-2,6),(4,-1,2,6),(2,2,-3,6),(1,1,6,6),(1,1,-6,6),(2,2,3,6),(3,-1,5,6),
3105-
(2,1,5,6),(2,1,-5,6),(3,-1,-5,6))],
3106-
'P 3 m 1':[(4.,4.,6.,90.,90.,120.),((0,0,1,2),(1,0,0,6),(1,0,-1,6),(1,0,1,6),(0,0,2,2),(1,0,-2,6),
3107-
(1,0,2,6),(1,1,0,6),(0,0,3,2),(1,1,1,12),(1,0,-3,6),(1,0,3,6),(2,0,0,6),(1,1,2,12),(2,0,1,6),
3108-
(2,0,-1,6),(0,0,4,2),(2,0,-2,6),(2,0,2,6),(1,1,3,12),(1,0,-4,6),(1,0,4,6),(2,0,3,6),(2,1,0,12),
3109-
(2,0,-3,6),(2,1,1,12),(2,1,-1,12),(1,1,4,12),(2,1,2,12),(0,0,5,2),(2,1,-2,12),(3,0,0,6),(1,0,-5,6),
3110-
(3,0,1,6),(3,0,-1,6),(1,0,5,6),(2,0,4,6),(2,0,-4,6),(2,1,3,12),(2,1,-3,12),(3,0,-2,6),(3,0,2,6),
3111-
(1,1,5,12),(3,0,-3,6),(0,0,6,2),(2,2,0,6),(3,0,3,6),(2,1,4,12),(2,2,1,12),(2,0,5,6),(2,1,-4,12),
3112-
(2,0,-5,6),(1,0,-6,6),(1,0,6,6),(3,1,0,12),(3,1,-1,12),(3,1,1,12),(2,2,2,12),(3,1,2,12),
3113-
(3,0,4,6),(3,1,-2,12),(3,0,-4,6),(1,1,6,12),(2,2,3,12))],
3114-
'P 3 1 m':[(4.,4.,6.,90.,90.,120.),((0,0,1,2),(1,0,0,6),(0,0,2,2),(1,0,1,12),(1,0,2,12),(1,1,0,6),
3115-
(0,0,3,2),(1,1,-1,6),(1,1,1,6),(1,0,3,12),(2,0,0,6),(2,0,1,12),(1,1,2,6),(1,1,-2,6),(2,0,2,12),
3116-
(0,0,4,2),(1,1,-3,6),(1,1,3,6),(1,0,4,12),(2,1,0,12),(2,0,3,12),(2,1,1,12),(2,1,-1,12),(1,1,-4,6),
3117-
(1,1,4,6),(0,0,5,2),(2,1,-2,12),(2,1,2,12),(3,0,0,6),(1,0,5,12),(2,0,4,12),(3,0,1,12),(2,1,-3,12),
3118-
(2,1,3,12),(3,0,2,12),(1,1,5,6),(1,1,-5,6),(3,0,3,12),(0,0,6,2),(2,2,0,6),(2,1,-4,12),(2,0,5,12),
3119-
(2,2,-1,6),(2,2,1,6),(2,1,4,12),(3,1,0,12),(1,0,6,12),(2,2,2,6),(3,1,-1,12),(2,2,-2,6),(3,1,1,12),
3120-
(3,1,-2,12),(3,0,4,12),(3,1,2,12),(1,1,-6,6),(2,2,3,6),(2,2,-3,6),(1,1,6,6))],
3121-
}
3122-
3123-
global FLnhTestData
3124-
FLnhTestData = [{
3125-
'C(4,0,0)': (0.965, 0.42760447),
3126-
'C(2,0,0)': (1.0122, -0.80233610),
3127-
'C(2,0,2)': (0.0061, 8.37491546E-03),
3128-
'C(6,0,4)': (-0.0898, 4.37985696E-02),
3129-
'C(6,0,6)': (-0.1369, -9.04081762E-02),
3130-
'C(6,0,0)': (0.5935, -0.18234928),
3131-
'C(4,0,4)': (0.1872, 0.16358127),
3132-
'C(6,0,2)': (0.6193, 0.27573633),
3133-
'C(4,0,2)': (-0.1897, 0.12530720)},[1,0,0]]
3134-
def test0():
3135-
if NeedTestData: TestData()
3136-
msg = 'test cell2Gmat, fillgmat, Gmat2cell'
3137-
for (cell, tg, tG, trcell, tV, trV) in CellTestData:
3138-
G, g = cell2Gmat(cell)
3139-
assert np.allclose(G,tG),msg
3140-
assert np.allclose(g,tg),msg
3141-
tcell = Gmat2cell(g)
3142-
assert np.allclose(cell,tcell),msg
3143-
tcell = Gmat2cell(G)
3144-
assert np.allclose(tcell,trcell),msg
3145-
selftestlist.append(test0)
3146-
3147-
def test1():
3148-
'test cell2A and A2Gmat'
3149-
_ReportTest()
3150-
if NeedTestData: TestData()
3151-
msg = 'test cell2A and A2Gmat'
3152-
for (cell, tg, tG, trcell, tV, trV) in CellTestData:
3153-
G, g = A2Gmat(cell2A(cell))
3154-
assert np.allclose(G,tG),msg
3155-
assert np.allclose(g,tg),msg
3156-
selftestlist.append(test1)
3157-
3158-
def test2():
3159-
'test Gmat2A, A2cell, A2Gmat, Gmat2cell'
3160-
_ReportTest()
3161-
if NeedTestData: TestData()
3162-
msg = 'test Gmat2A, A2cell, A2Gmat, Gmat2cell'
3163-
for (cell, tg, tG, trcell, tV, trV) in CellTestData:
3164-
G, g = cell2Gmat(cell)
3165-
tcell = A2cell(Gmat2A(G))
3166-
assert np.allclose(cell,tcell),msg
3167-
selftestlist.append(test2)
3168-
3169-
def test3():
3170-
'test invcell2Gmat'
3171-
_ReportTest()
3172-
if NeedTestData: TestData()
3173-
msg = 'test invcell2Gmat'
3174-
for (cell, tg, tG, trcell, tV, trV) in CellTestData:
3175-
G, g = invcell2Gmat(trcell)
3176-
assert np.allclose(G,tG),msg
3177-
assert np.allclose(g,tg),msg
3178-
selftestlist.append(test3)
3179-
3180-
def test4():
3181-
'test calc_rVsq, calc_rV, calc_V'
3182-
_ReportTest()
3183-
if NeedTestData: TestData()
3184-
msg = 'test calc_rVsq, calc_rV, calc_V'
3185-
for (cell, tg, tG, trcell, tV, trV) in CellTestData:
3186-
assert np.allclose(calc_rV(cell2A(cell)),trV), msg
3187-
assert np.allclose(calc_V(cell2A(cell)),tV), msg
3188-
selftestlist.append(test4)
3189-
3190-
def test5():
3191-
'test A2invcell'
3192-
_ReportTest()
3193-
if NeedTestData: TestData()
3194-
msg = 'test A2invcell'
3195-
for (cell, tg, tG, trcell, tV, trV) in CellTestData:
3196-
rcell = A2invcell(cell2A(cell))
3197-
assert np.allclose(rcell,trcell),msg
3198-
selftestlist.append(test5)
3199-
3200-
def test6():
3201-
'test cell2AB'
3202-
_ReportTest()
3203-
if NeedTestData: TestData()
3204-
msg = 'test cell2AB'
3205-
for (cell,coordlist) in CoordTestData:
3206-
A,B = cell2AB(cell)
3207-
for (frac,ortho) in coordlist:
3208-
to = np.inner(A,frac)
3209-
tf = np.inner(B,to)
3210-
assert np.allclose(ortho,to), msg
3211-
assert np.allclose(frac,tf), msg
3212-
to = np.sum(A*frac,axis=1)
3213-
tf = np.sum(B*to,axis=1)
3214-
assert np.allclose(ortho,to), msg
3215-
assert np.allclose(frac,tf), msg
3216-
selftestlist.append(test6)
3217-
3218-
def test7():
3219-
'test GetBraviasNum() and GenHBravais()'
3220-
_ReportTest()
3221-
import os.path
3222-
import sys
3223-
import GSASIIspc as spc
3224-
testdir = os.path.join(os.path.split(os.path.abspath( __file__ ))[0],'testinp')
3225-
if os.path.exists(testdir):
3226-
if testdir not in sys.path: sys.path.insert(0,testdir)
3227-
import sgtbxlattinp
3228-
derror = 1e-4
3229-
def indexmatch(hklin, hkllist, system):
3230-
for hklref in hkllist:
3231-
hklref = list(hklref)
3232-
# these permutations are far from complete, but are sufficient to
3233-
# allow the test to complete
3234-
if system == 'cubic':
3235-
permlist = [(1,2,3),(1,3,2),(2,1,3),(2,3,1),(3,1,2),(3,2,1),]
3236-
elif system == 'monoclinic':
3237-
permlist = [(1,2,3),(-1,2,-3)]
3238-
else:
3239-
permlist = [(1,2,3)]
3240-
3241-
for perm in permlist:
3242-
hkl = [abs(i) * hklin[abs(i)-1] / i for i in perm]
3243-
if hkl == hklref: return True
3244-
if [-i for i in hkl] == hklref: return True
3245-
else:
3246-
return False
3247-
3248-
for key in sgtbxlattinp.sgtbx7:
3249-
spdict = spc.SpcGroup(key)
3250-
cell = sgtbxlattinp.sgtbx7[key][0]
3251-
system = spdict[1]['SGSys']
3252-
center = spdict[1]['SGLatt']
3253-
3254-
bravcode = GetBraviasNum(center, system)
3255-
3256-
g2list = GenHBravais(sgtbxlattinp.dmin, bravcode, cell2A(cell))
3257-
3258-
assert len(sgtbxlattinp.sgtbx7[key][1]) == len(g2list), 'Reflection lists differ for %s' % key
3259-
for h,k,l,d,num in g2list:
3260-
for hkllist,dref in sgtbxlattinp.sgtbx7[key][1]:
3261-
if abs(d-dref) < derror:
3262-
if indexmatch((h,k,l,), hkllist, system):
3263-
break
3264-
else:
3265-
assert 0,'No match for %s at %s (%s)' % ((h,k,l),d,key)
3266-
selftestlist.append(test7)
3267-
3268-
def test8():
3269-
'test GenHLaue'
3270-
_ReportTest()
3271-
import GSASIIspc as spc
3272-
import sgtbxlattinp
3273-
derror = 1e-4
3274-
dmin = sgtbxlattinp.dmin
3275-
3276-
def indexmatch(hklin, hklref, system, axis):
3277-
# these permutations are far from complete, but are sufficient to
3278-
# allow the test to complete
3279-
if system == 'cubic':
3280-
permlist = [(1,2,3),(1,3,2),(2,1,3),(2,3,1),(3,1,2),(3,2,1),]
3281-
elif system == 'monoclinic' and axis=='b':
3282-
permlist = [(1,2,3),(-1,2,-3)]
3283-
elif system == 'monoclinic' and axis=='a':
3284-
permlist = [(1,2,3),(1,-2,-3)]
3285-
elif system == 'monoclinic' and axis=='c':
3286-
permlist = [(1,2,3),(-1,-2,3)]
3287-
elif system == 'trigonal':
3288-
permlist = [(1,2,3),(2,1,3),(-1,-2,3),(-2,-1,3)]
3289-
elif system == 'rhombohedral':
3290-
permlist = [(1,2,3),(2,3,1),(3,1,2)]
3291-
else:
3292-
permlist = [(1,2,3)]
3293-
3294-
hklref = list(hklref)
3295-
for perm in permlist:
3296-
hkl = [abs(i) * hklin[abs(i)-1] / i for i in perm]
3297-
if hkl == hklref: return True
3298-
if [-i for i in hkl] == hklref: return True
3299-
return False
3300-
3301-
for key in sgtbxlattinp.sgtbx8:
3302-
spdict = spc.SpcGroup(key)[1]
3303-
cell = sgtbxlattinp.sgtbx8[key][0]
3304-
Axis = spdict['SGUniq']
3305-
system = spdict['SGSys']
3306-
3307-
g2list = GenHLaue(dmin,spdict,cell2A(cell))
3308-
#if len(g2list) != len(sgtbxlattinp.sgtbx8[key][1]):
3309-
# print 'failed',key,':' ,len(g2list),'vs',len(sgtbxlattinp.sgtbx8[key][1])
3310-
# print 'GSAS-II:'
3311-
# for h,k,l,d in g2list: print ' ',(h,k,l),d
3312-
# print 'SGTBX:'
3313-
# for hkllist,dref in sgtbxlattinp.sgtbx8[key][1]: print ' ',hkllist,dref
3314-
assert len(g2list) == len(sgtbxlattinp.sgtbx8[key][1]), (
3315-
'Reflection lists differ for %s' % key
3316-
)
3317-
#match = True
3318-
for h,k,l,d in g2list:
3319-
for hkllist,dref in sgtbxlattinp.sgtbx8[key][1]:
3320-
if abs(d-dref) < derror:
3321-
if indexmatch((h,k,l,), hkllist, system, Axis): break
3322-
else:
3323-
assert 0,'No match for %s at %s (%s)' % ((h,k,l),d,key)
3324-
#match = False
3325-
#if not match:
3326-
#for hkllist,dref in sgtbxlattinp.sgtbx8[key][1]: print ' ',hkllist,dref
3327-
#print center, Laue, Axis, system
3328-
selftestlist.append(test8)
3329-
3330-
def test9():
3331-
'test GenHLaue'
3332-
_ReportTest()
3333-
import GSASIIspc as G2spc
3334-
if NeedTestData: TestData()
3335-
for spc in LaueTestData:
3336-
data = LaueTestData[spc]
3337-
cell = data[0]
3338-
hklm = np.array(data[1])
3339-
H = hklm[-1][:3]
3340-
hklO = hklm.T[:3].T
3341-
A = cell2A(cell)
3342-
dmin = 1./np.sqrt(calc_rDsq(H,A))
3343-
SGData = G2spc.SpcGroup(spc)[1]
3344-
hkls = np.array(GenHLaue(dmin,SGData,A))
3345-
hklN = hkls.T[:3].T
3346-
#print spc,hklO.shape,hklN.shape
3347-
err = True
3348-
for H in hklO:
3349-
if H not in hklN:
3350-
print ('%d %s'%(H,' missing from hkl from GSASII'))
3351-
err = False
3352-
assert(err)
3353-
selftestlist.append(test9)
3354-
3355-
3356-
3357-
3358-
if __name__ == '__main__':
3359-
import GSASIIpath
3360-
GSASIIpath.SetBinaryPath()
3361-
# run self-tests
3362-
selftestquiet = False
3363-
for test in selftestlist:
3364-
test()
3365-
print ("OK")

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