#/*########################################################################## # # The fisx library for X-Ray Fluorescence # # Copyright (c) 2014-2016 European Synchrotron Radiation Facility # # This file is part of the fisx X-ray developed by V.A. Sole # # Permission is hereby granted, free of charge, to any person obtaining a copy # of this software and associated documentation files (the "Software"), to deal # in the Software without restriction, including without limitation the rights # to use, copy, modify, merge, publish, distribute, sublicense, and/or sell # copies of the Software, and to permit persons to whom the Software is # furnished to do so, subject to the following conditions: # # The above copyright notice and this permission notice shall be included in # all copies or substantial portions of the Software. # # THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER # LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, # OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN # THE SOFTWARE. # #############################################################################*/ __author__ = "V.A. Sole - ESRF Data Analysis" import unittest import sys import os import tempfile import numpy import time import os import sys try: from PyMca5.PyMca import PyMcaEPDL97 PYMCA = True except ImportError: # do not compare with PyMca because it is not installed PYMCA = False ElementList= ['H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', 'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt'] def getSymbol(z): return ElementList[z-1] def getZ(ele): return ElementList.index(ele) + 1 class testEPDL97(unittest.TestCase): def setUp(self): """ import the module """ try: from fisx import EPDL97 self.epdl97 = EPDL97 except: self.edpl97 = None def tearDown(self): self.epdl97 = None def testEPDL97Import(self): self.assertTrue(self.epdl97 is not None, 'Unsuccessful fisx.EPDL97 import') if PYMCA: def testEPDL97BindingVersusPyMcaEPDL97Binding(self): from fisx import DataDir dirname = DataDir.FISX_DATA_DIR epdl = self.epdl97(dirname) for i in range(1, 99): pymca = PyMcaEPDL97.EPDL97_DICT[getSymbol(i)]['binding'] cpp = epdl.getBindingEnergies(i) for key in cpp: difference = abs(cpp[key] - pymca[key]) self.assertTrue(difference < 1.0e-7, "Element %s, shell %s , difference %f" %\ (getSymbol(i), key, difference)) epdl = None def testEPDL97MuVersusPyMcaEPDL97Mu(self): from fisx import DataDir dirname = DataDir.FISX_DATA_DIR epdl = self.epdl97(dirname) x = numpy.linspace(1.0, 80., 157) for j in range(1, 100): pymca = PyMcaEPDL97.getElementCrossSections(getSymbol(j), x) cpp = epdl.getMassAttenuationCoefficients(j, x) for key in cpp: for i in range(len(x)): if key == "photoelectric": delta = cpp[key][i] - pymca["photo"][i] else: delta = cpp[key][i] - pymca[key][i] if cpp[key][i] > 0: delta = 100. * (abs(delta)/cpp[key][i]) tol = 1.0e-5 else: delta = abs(delta) tol = 1.0e-7 self.assertTrue(delta < tol, "z = %d, effect = %s, energy = %f, delta = %f" %\ (j, key, x[i], delta)) epdl = None def testEPDL97PartialVersusPyMcaPartial(self): from PyMca5.PyMca import PyMcaEPDL97 from fisx import DataDir dirname = DataDir.FISX_DATA_DIR epdl = self.epdl97(dirname) pymca = PyMcaEPDL97.getElementCrossSections('Pb') idx = numpy.nonzero((pymca['energy'] > 1.0) & \ (pymca['energy'] < 100))[0] x = pymca['energy'][idx] # test partial photoelectric cross sections shellList = ["K", "L1", "L2", "L3", "M1", "M2", "M3", "M4", "M5", "all other"] for j in range(1, 100): cpp = epdl.getPhotoelectricWeights(j, x) for i in range(len(x)): pymca = PyMcaEPDL97.getPhotoelectricWeights(getSymbol(j), shellList, x[i]) for ikey in range(len(shellList)): key = shellList[ikey] delta = abs(pymca[ikey]- cpp[key][i]) tol = 1.0e-7 self.assertTrue(delta < tol, "Default E, z = %d, shell = %s, energy = %f, delta = %f" %\ (j, key, x[i], delta)) print("\nPhotoelectric weights OK at default energies") x += 0.123 for j in range(1, 100): cpp = epdl.getPhotoelectricWeights(j, x) for i in range(len(x)): if x[i] < 1.0: continue pymca = PyMcaEPDL97.getPhotoelectricWeights(getSymbol(j), shellList, x[i]) for ikey in range(len(shellList)): key = shellList[ikey] delta = abs(pymca[ikey]- cpp[key][i]) tol = 1.0e-7 self.assertTrue(delta < tol, "z = %d, shell = %s, energy = %f, delta = %f" %\ (j, key, x[i], delta)) print("Photoelectric weights OK at any energy") def getSuite(auto=True): testSuite = unittest.TestSuite() if auto: testSuite.addTest(\ unittest.TestLoader().loadTestsFromTestCase(testEPDL97)) else: # use a predefined order testSuite.addTest(testEPDL97("testEPDL97Import")) if PYMCA: testSuite.addTest(testEPDL97("testEPDL97BindingVersusPyMcaEPDL97Binding")) testSuite.addTest(\ testEPDL97("testEPDL97MuVersusPyMcaEPDL97Mu")) testSuite.addTest(\ testEPDL97("testEPDL97PartialVersusPyMcaPartial")) return testSuite def test(auto=False): unittest.TextTestRunner(verbosity=2).run(getSuite(auto=auto)) if __name__ == '__main__': test()