Source Code for Module diffpy.pdffit2.tests.TestPhaseFractions

  1  #!/usr/bin/env python 
  2   
  3  """Unit tests for phase fraction calculations. 
  4  """ 
  5   
  6   
  7  import unittest 
  8   
  9  from diffpy.pdffit2 import PdfFit 
 10  from pdffit2testutils import datafile 
 11   
 12  ############################################################################## 
 13 -class TestPhaseFractions(unittest.TestCase): 
 14   
 15      places = 4 
 16   
 17 -    def setUp(self): 
 18          self.P = PdfFit() 
 19          self.P.read_struct(datafile('Ni.stru')) 
 20          self.P.read_struct(datafile('PbScW25TiO3.stru')) 
 21          self.P.alloc('X', 0.0, 0.05, 0.1, 10, 200) 
 22          self.P.alloc('N', 0.0, 0.05, 0.1, 10, 200) 
 23          return 
 24   
 25 -    def tearDown(self): 
 26          del self.P 
 27          return 
 28   
 29 -    def test_xray_fractions(self): 
 30          """test_xray_fractions -- check phase fractions in x-ray dataset. 
 31          """ 
 32          self.P.setdata(1) 
 33          ph = self.P.phase_fractions() 
 34          bb1 = 28**2 
 35          bb2 = ((8*82 + 24*8 + 4*21 + 2*74 + 2*22) / 40.0)**2 
 36          self.assertAlmostEqual(1.0, sum(ph['atom']), self.places) 
 37          self.assertAlmostEqual(1.0, sum(ph['cell']), self.places) 
 38          self.assertAlmostEqual(1.0, sum(ph['mass']), self.places) 
 39          self.assertAlmostEqual(bb2/bb1, 
 40                  ph['atom'][0]/ph['atom'][1], self.places) 
 41          self.assertAlmostEqual(bb2/bb1 * 40.0/4.0, 
 42                  ph['cell'][0]/ph['cell'][1], self.places) 
 43          mavg1 = 58.69 
 44          mavg2 = (8*207.19 + 24*15.994 + 4*44.956 + 2*183.85 + 2*47.90)/40.0 
 45          self.assertAlmostEqual(bb2/bb1 * mavg1/mavg2, 
 46                  ph['mass'][0]/ph['mass'][1], self.places) 
 47          self.assertEqual(0.0, sum(ph['stdatom'])) 
 48          self.assertEqual(0.0, sum(ph['stdcell'])) 
 49          self.assertEqual(0.0, sum(ph['stdmass'])) 
 50          self.P.setphase(1) 
 51          self.P.setvar('pscale', 2.0) 
 52          ph2 = self.P.phase_fractions() 
 53          self.assertAlmostEqual(1.0, sum(ph2['atom']), self.places) 
 54          self.assertAlmostEqual(1.0, sum(ph2['cell']), self.places) 
 55          self.assertAlmostEqual(1.0, sum(ph2['mass']), self.places) 
 56          self.assertAlmostEqual(2.0, ph2['atom'][0]/ph2['atom'][1] / 
 57                  (ph['atom'][0]/ph['atom'][1]), self.places) 
 58          self.assertAlmostEqual(2.0, ph2['cell'][0]/ph2['cell'][1] / 
 59                  (ph['cell'][0]/ph['cell'][1]), self.places) 
 60          self.assertAlmostEqual(2.0, ph2['mass'][0]/ph2['mass'][1] / 
 61                  (ph['mass'][0]/ph['mass'][1]), self.places) 
 62          return 
 63   
 64 -    def test_neutron_fractions(self): 
 65          """test_neutron_fractions -- check phase fractions in neutron dataset. 
 66          """ 
 67          self.P.setdata(2) 
 68          ph = self.P.phase_fractions() 
 69          bb1 = 10.31**2 
 70          bPb = 9.4012 
 71          bO = 5.8054 
 72          bSc = 12.11 
 73          bW = 4.75518 
 74          bTi = -3.37013 
 75          bb2 = ((8*bPb + 24*bO + 4*bSc + 2*bW + 2*bTi) / 40.0)**2 
 76          self.assertAlmostEqual(1.0, sum(ph['atom']), self.places) 
 77          self.assertAlmostEqual(1.0, sum(ph['cell']), self.places) 
 78          self.assertAlmostEqual(1.0, sum(ph['mass']), self.places) 
 79          self.assertAlmostEqual(bb2/bb1, 
 80                  ph['atom'][0]/ph['atom'][1], self.places) 
 81          self.assertAlmostEqual(bb2/bb1 * 40.0/4.0, 
 82                  ph['cell'][0]/ph['cell'][1], self.places) 
 83          mavg1 = 58.69 
 84          mavg2 = (8*207.19 + 24*15.994 + 4*44.956 + 2*183.85 + 2*47.90)/40.0 
 85          self.assertAlmostEqual(bb2/bb1 * mavg1/mavg2, 
 86                  ph['mass'][0]/ph['mass'][1], self.places) 
 87          self.assertEqual(0.0, sum(ph['stdatom'])) 
 88          self.assertEqual(0.0, sum(ph['stdcell'])) 
 89          self.assertEqual(0.0, sum(ph['stdmass'])) 
 90          self.P.setphase(1) 
 91          self.P.setvar('pscale', 2.0) 
 92          ph2 = self.P.phase_fractions() 
 93          self.assertAlmostEqual(1.0, sum(ph2['atom']), self.places) 
 94          self.assertAlmostEqual(1.0, sum(ph2['cell']), self.places) 
 95          self.assertAlmostEqual(1.0, sum(ph2['mass']), self.places) 
 96          self.assertAlmostEqual(2.0, ph2['atom'][0]/ph2['atom'][1] / 
 97                  (ph['atom'][0]/ph['atom'][1]), self.places) 
 98          self.assertAlmostEqual(2.0, ph2['cell'][0]/ph2['cell'][1] / 
 99                  (ph['cell'][0]/ph['cell'][1]), self.places) 
100          self.assertAlmostEqual(2.0, ph2['mass'][0]/ph2['mass'][1] / 
101                  (ph['mass'][0]/ph['mass'][1]), self.places) 
102          return 
103   
104  # End of class TestSphereEnvelope 
105   
106  if __name__ == '__main__': 
107      unittest.main() 
108   
109  # End of file 
110