TST: cover PDFStructure class

Author: pavoljuhas

src/diffpy/pdfgui/tests/TestPDFStructure.py

@@ -11,8 +11,8 @@
 from diffpy.pdfgui.control.controlerrors import ControlKeyError
 from diffpy.pdfgui.tests.testutils import datafile
 
+# ----------------------------------------------------------------------------
 
-##############################################################################
 class TestPDFStructure(unittest.TestCase):
 
 
@@ -41,28 +41,51 @@ def test_read(self):
                 stru.read, notastructurefile, format='pdffit')
         return
 
-#   def test_copy(self):
-#       """check PDFStructure.copy()
-#       """
-#       return
+
+    def test_copy(self):
+        """check PDFStructure.copy()
+        """
+        stru2 = self.stru.copy()
+        self.assertEqual('noname', stru2.name)
+        self.assertEqual(self.stru.pdffit, stru2.pdffit)
+        self.assertIsNot(self.stru.pdffit['ncell'], stru2.pdffit['ncell'])
+        return
 
 
     def test_setvar(self):
         """check PDFStructure.setvar()
         """
         stru = self.stru
+        stru.addNewAtom('C', [0, 0, 0], anisotropy=True)
+        stru.setvar('pscale', 1.5)
+        self.assertEqual(1.5, stru.pdffit['scale'])
         stru.setvar('lat(1)', 4)
         stru.setvar('lat(2)', 5)
         stru.setvar('lat(3)', 7)
         self.assertEqual(4, stru.lattice.a)
         self.assertEqual(5, stru.lattice.b)
         self.assertEqual(7, stru.lattice.c)
+        stru.setvar('lat(4)', 91)
+        stru.setvar('lat(5)', 92)
+        stru.setvar('lat(6)', 93)
+        self.assertEqual(91, stru.lattice.alpha)
+        self.assertEqual(92, stru.lattice.beta)
+        self.assertEqual(93, stru.lattice.gamma)
         stru.setvar('spdiameter', 17)
         self.assertEqual(17, stru.pdffit['spdiameter'])
         stru.setvar('stepcut', 19)
         self.assertEqual(19, stru.pdffit['stepcut'])
         self.assertRaises(ControlKeyError,
                 stru.setvar, 'sstepcut', 6)
+        stru.setvar('x(1)', 0.1)
+        stru.setvar('y(1)', 0.2)
+        stru.setvar('z(1)', 0.3)
+        stru.setvar('occ(1)', 0.9)
+        stru.setvar('u23(1)', 0.004)
+        self.assertEqual([0.1, 0.2, 0.3], stru[0].xyz.tolist())
+        self.assertEqual(0.9, stru[0].occupancy)
+        self.assertEqual(0.004, stru[0].U[1, 2])
+        self.assertRaises(ControlKeyError, stru.setvar, 'invalid(1)', 7)
         return
 
 
@@ -79,6 +102,9 @@ def test_getvar(self):
         self.assertEqual(0.1, stru.getvar('x(1)'))
         self.assertEqual(0.2, stru.getvar('y(1)'))
         self.assertEqual(0.3, stru.getvar('z(1)'))
+        self.assertEqual(1.0, stru.getvar('occ(1)'))
+        # pscale
+        self.assertEqual(1.0, stru.getvar('pscale'))
         # spdiameter
         self.assertEqual(0.0, stru.getvar('spdiameter'))
         stru.pdffit['spdiameter'] = 37.7
@@ -87,11 +113,14 @@ def test_getvar(self):
         self.assertEqual(0.0, stru.getvar('stepcut'))
         stru.pdffit['stepcut'] = 17.7
         self.assertEqual(17.7, stru.getvar('stepcut'))
+        self.assertRaises(ControlKeyError, stru.getvar, 'invalid(1)')
+        self.assertRaises(ControlKeyError, stru.getvar, 'invalid')
         return
 
 
 # End of class TestPDFStructure
 
+# ----------------------------------------------------------------------------
 
 if __name__ == '__main__':
     unittest.main()