'''
test_diffax.py
==============
Performs a DIFFaX computation using the GSAS-II interface to the
pydiffax.so [.pyd] module
'''
import os
import sys
import tempfile
import numpy as np
import numpy.testing as npt
home = os.path.dirname(__file__)
work = tempfile.gettempdir()
import importlib.util
G2loc = None
try:
G2loc = importlib.util.find_spec('GSASII.GSASIIpwd')
except ModuleNotFoundError:
print('ModuleNotFound for GSASII.GSASIIpwd')
if G2loc is None: # fixup path if GSASII not installed into Python
print('GSAS-II not installed in Python; Hacking sys.path')
sys.path.append(os.path.dirname(home))
import GSASII
#import GSASII.GSASIIscriptable as G2sc # sets up access to binaries
import GSASII.GSASIIpwd as G2pwd
[docs]
def test_diffax():
'tests DIFFaX'
print('test_diffax(): test a small DIFFaX computation')
# define input needed for computation
layerinfo = {
'Layers': [{'SameAs': '','Name': 'layer 1','Symm': '-1',
'Atoms': [['C1','C',-1./3.,-3./18.,-1/8,1.0, 0.01]]},
{'SameAs': '','Name': 'layer 2','Symm': '-1',
'Atoms': [['C1','C', 1./3., 3./18.,-1/8,1.0, 0.01]]},],
'AtInfo': {'C': {'Isotopes': {
'13': {'SA': 0.00137,'Mass': 13.003,'SL': [0.619, 0]},
'12': {'SA': 0.00353, 'Mass': 12.0, 'SL': [0.6654, 0]},
'Nat. Abund.': {'SA': 0.0035, 'Mass': 12.011, 'SL': [0.6648, 0]}},
'Vdrad': 1.95, 'Color': (144, 144, 144), 'Symbol': 'C', 'Lande g': 2.0,
'Drad': 1.12, 'Mass': 12.011, 'Arad': 0.92, 'Z': 6, 'Hbrad': 0}},
'allowedTrans': [['1', '1'], ['1', '2'], ['2', '1'], ['2', '2']],
'seqCodes': ('TransP;0;0', [0.0, 1.0], 10),
'SymTrans': True,
'Stacking': ['recursive', 'infinite', ''],
'Laue': '6/mmm',
'Cell': [False, 2.522, 2.522, 2.059, 90.0, 90.0, 120.0, 11.341673551466423],
'Width': [[1.0, 1.0], [False, False]],
'Sadp': {},
'seqResults': [],
'Toler': 0.01,
'Transitions': [
[[0.7, 2./3., 1./3., 1.0, '', False],
[0.3, 0.0, 0.0, 1.0, '', False]],
[[0.3, 0.0, 0.0, 1.0, '', False],
[0.7, -2./3., -1./3., 1.0, '', False]]],
'selInst': 'Gaussian'}
bkg = [['chebyschev', True, 3, 50.0, 0.0, 0.0],
{'peaksList': [],
'debyeTerms': [],
'nPeaks': 0,
'background PWDR': ['', -1.0],
'nDebye': 0}]
profile=[
np.linspace(10,150,7001),
np.zeros(7001), np.zeros(7001), np.zeros(7001),
np.zeros(7001), np.zeros(7001),]
inst = {'I(L2)/I(L1)': [0.5, 0.5, False],
'SH/L': [0.002, 0.002, False],
'V': [-2.0, -2.0, False],
'Lam2': [1.5443, 1.5443, False],
'Source': ['CuKa', '?'],
'Zero': [0.0, 0.0, False],
'Lam1': [1.5405, 1.5405, False],
'U': [2.0, 2.0, False],
'W': [5.0, 5.0, False],
'Azimuth': [0.0, 0.0, False],
'Y': [0.0, 0.0, False],
'X': [0.0, 0.0, False],
'Type': ['PXC', 'PXC', False],
'Bank': [1.0, 1.0, False],
'Polariz.': [0.7, 0.7, False]}
G2pwd.CalcStackingPWDR(layerinfo,1000.,bkg,[10.,150.],inst,profile,False)
#import matplotlib.pyplot as plt
#plt.plot(profile[0],profile[3])
#plt.show()
assert abs(profile[3][:7000].max()-5230.06) < 0.1, 'Max value off'
assert abs(profile[3][:7000].min()-50.03) < 0.1, 'Min value off'
msg = 'deviations in 42-43 deg section'
npt.assert_allclose(profile[3][1600:1651],
np.array([200.48310247, 200.63761559, 200.8637708 , 201.15861368,
201.51951493, 201.94413305, 202.43038195, 202.97640301,
203.58054064, 204.24132092, 204.95743283, 205.72771164,
206.55112422, 207.42675591, 208.35379877, 209.33154098,
210.35935728, 211.43670024, 212.56309224, 213.73811812,
214.96141832, 216.23268245, 217.55164331, 218.91807113,
220.33176811, 221.79256313, 223.30030665, 224.85486568,
226.45611886, 228.10395155, 229.79825094, 231.53890116,
233.32577831, 235.15874548, 237.03764759, 238.96230622,
240.93251424, 242.94803037, 245.00857357, 247.11381723,
249.26338327, 251.45683604, 253.69367607, 255.97333369,
258.29516247, 260.6584326 , 263.06232408, 265.50591998,
267.98819954, 270.5080314 , 273.06416684]), rtol=0.0001, err_msg=msg)
if __name__ == '__main__':
#import time
#start = time.time()
test_diffax()
#print('elapsed=',time.time()-start)