feat: added unit tests for ReflectionProfile methods

Author: ezatterin

tests/test_reflectionprofile.py

@@ -13,6 +13,7 @@
 import pytest
 
 from pyobjcryst.powderpattern import PowderPattern
+from pyobjcryst.refinableobj import RefinableObj
 
 
 class TestReflectionProfile(unittest.TestCase):
@@ -24,7 +25,7 @@ def prepare_fixture(self, loadcifdata):
 
     def setUp(self):
         """Set up a ReflectionProfile instance for testing."""
-        x = np.linspace(0, 40, 8001)
+        x = np.linspace(0, 40, 1000)
         c = self.loadcifdata("paracetamol.cif")
 
         self.pp = PowderPattern()
@@ -37,19 +38,76 @@ def setUp(self):
         self.profile = self.ppd.GetProfile()
 
     def test_get_computed_profile(self):
-        assert True
+        """Sample a profile slice and verify broadening lowers the peak height."""
+        x = self.pp.GetPowderPatternX()
+        hkl = (1, 0, 0)
+        window = x[100:200]
+        xcenter = float(window[len(window) // 2])
+
+        prof_default = self.profile.GetProfile(window, xcenter, *hkl)
+        self.assertEqual(len(prof_default), len(window))
+        self.assertGreater(prof_default.max(), 0)
+
+        # broaden and ensure the peak height drops while shape changes
+        self.profile.GetPar("W").SetValue(0.05)
+        prof_broader = self.profile.GetProfile(window, xcenter, *hkl)
+
+        self.assertFalse(np.allclose(prof_default, prof_broader))
+        self.assertLess(prof_broader.max(), prof_default.max())
+        self.assertEqual(len(prof_default), len(prof_broader))
 
     def test_get_profile_width(self):
-        assert True
+        """Ensure full-width increases when W increases."""
+        xcenter = float(self.pp.GetPowderPatternX()[len(self.pp.GetPowderPatternX()) // 4])
+        width_default = self.profile.GetFullProfileWidth(0.5, xcenter, 1, 0, 0)
+        self.assertGreater(width_default, 0)
+
+        self.profile.GetPar("W").SetValue(0.05)
+        width_broader = self.profile.GetFullProfileWidth(0.5, xcenter, 1, 0, 0)
+        self.assertGreater(width_broader, width_default)
 
     def test_create_copy(self):
-        assert True
+        """Ensure copy returns an independent profile with identical initial params."""
+        copy = self.profile.CreateCopy()
+
+        self.assertIsNot(copy, self.profile)
+        self.assertEqual(copy.GetClassName(), self.profile.GetClassName())
+
+        eta0_original = self.profile.GetPar("Eta0").GetValue()
+        eta0_copy = copy.GetPar("Eta0").GetValue()
+        self.assertAlmostEqual(eta0_copy, eta0_original)
+
+        self.profile.GetPar("Eta0").SetValue(eta0_original + 0.1)
+        copy.GetPar("Eta0").SetValue(eta0_copy + 0.2)
+
+        self.assertAlmostEqual(copy.GetPar("Eta0").GetValue(), eta0_original + 0.2)
+        self.assertAlmostEqual(self.profile.GetPar("Eta0").GetValue(), eta0_original + 0.1)
 
     def test_xml_input(self):
-        assert True
+        """Ensure XMLInput restores parameters previously serialized with xml()."""
+        xml_state = self.profile.xml()
+        eta0_original = self.profile.GetPar("Eta0").GetValue()
+
+        self.profile.GetPar("Eta0").SetValue(eta0_original + 0.3)
+        self.assertNotAlmostEqual(self.profile.GetPar("Eta0").GetValue(), eta0_original)
+
+        RefinableObj.XMLInput(self.profile, xml_state)
+        self.assertAlmostEqual(self.profile.GetPar("Eta0").GetValue(), eta0_original)
 
     def test_xml_output(self):
-        assert True
+        """Ensure XMLOutput emits parameter tags and the expected root element."""
+        xml_state = self.profile.xml()
+
+        self.assertIn("<ReflectionProfile", xml_state)
+        for par_name in ("U", "V", "W", "Eta0"):
+            self.assertIn(f'Name="{par_name}"', xml_state)
+
+        import io
+
+        buf = io.StringIO()
+        RefinableObj.XMLOutput(self.profile, buf, 0)
+        xml_from_stream = buf.getvalue()
+        self.assertTrue(xml_from_stream.startswith("<ReflectionProfile"))
 
 
 if __name__ == "__main__":