'''
test_tofref.py
===============
Perform a TOF GSAS-II refinement using GSASIIscriptable and tutorial
data. This tests the TOF diffraction code and that Marquardt damping works.
'''
import os
import sys
import tempfile
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.GSASIIscriptable')
except ModuleNotFoundError:
print('ModuleNotFound for GSASII.GSASIIscriptable')
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
[docs]
def test_refine():
'''Tests a TOF refinement with POWGEN data
'''
def testR(msg,w1):
print(f"*** {msg}: Rwp(h1)={h1.residuals['wR']:.5f}")
npt.assert_allclose([h1.residuals['wR']], [w1], rtol=0.0001)
print('test_refine(): test a small TOF refinement')
dataloc = lambda fil: os.path.join(home,'testinp',fil)
workloc = lambda fil: os.path.join(work,fil)
gpx = G2sc.G2Project(newgpx=workloc('test_scripting.gpx'))
# setup step 1: add two phases from a original GSAS .EXP file on the web
URL = "https://advancedphotonsource.github.io/GSAS-II-tutorials/TOF-CW%20Joint%20Refinement/data/NAC.cif"
phase0 = gpx.add_phase(URL, phasename="NAC", URL=True)
URL = "https://advancedphotonsource.github.io/GSAS-II-tutorials/TOF-CW%20Joint%20Refinement/data/CaF2.cif"
phase1 = gpx.add_phase(URL, phasename="CaF2", URL=True)
URL = "https://advancedphotonsource.github.io/GSAS-II-tutorials/TOF-CW%20Joint%20Refinement/data/PG3_22048.gsa"
URLprm = "https://advancedphotonsource.github.io/GSAS-II-tutorials/TOF-CW%20Joint%20Refinement/data/POWGEN_2665.instprm"
# setup step 2: a TOF histogram to the project
h1 = gpx.add_powder_histogram(URL, URLprm, fmthint='GSAS powder',
URL=True, phases='all')
h1.set_refinements({'Limits': [11000.,100000]})
gpx.set_Controls('cycles', 2)
h1.set_refinements({"Background": { "no. coeffs": 6, "refine": True }})
gpx.refine()
testR('After first refinement',27.34119)
phase0.set_HAP_refinements({'Scale':True},[h1])
gpx.refine()
testR('2nd refinement w/Phase fraction',23.272757)
phase0.set_refinements({'Cell':True})
phase1.set_refinements({'Cell':True})
gpx.refine()
testR('3rd refinement w/cell',20.966857)
phase0.set_HAP_refinements({'Mustrain':{'refine':True}},[h1])
gpx.refine()
testR('4th refinement w/Mstrain',17.202073)
print('OK')
if __name__ == '__main__':
import time
start = time.time()
test_refine()
print('elapsed=',time.time()-start)