Added test for MorphISpheroid, some metadata in test files

diffpy/pdfmorph/morphs/morphishape.py

@@ -21,6 +21,7 @@ class MorphISpheroid -- apply inverse spheroidal shape function
 
 from diffpy.pdfmorph.morphs.morph import *
 from diffpy.pdfmorph.morphs.morphshape import _sphericalCF, _spheroidalCF
+import numpy
 
 
 class MorphISphere(Morph):
@@ -44,7 +45,8 @@ def morph(self, x_morph, y_morph, x_target, y_target):
         """Apply a scale factor."""
         Morph.morph(self, x_morph, y_morph, x_target, y_target)
         f = _sphericalCF(x_morph, 2 * self.iradius)
-        self.y_morph_out /= f
+        with numpy.errstate(divide='ignore', invalid='ignore'):
+            self.y_morph_out /= f
         self.y_morph_out[f == 0] = 0
         return self.xyallout
 
@@ -74,7 +76,8 @@ def morph(self, x_morph, y_morph, x_target, y_target):
         """Apply a scale factor."""
         Morph.morph(self, x_morph, y_morph, x_target, y_target)
         f = _spheroidalCF(x_morph, self.iradius, self.ipradius)
-        self.y_morph_out /= f
+        with numpy.errstate(divide='ignore', invalid='ignore'):
+            self.y_morph_out /= f
         self.y_morph_out[f == 0] = 0
         return self.xyallout
 

diffpy/pdfmorph/tests/test_morphshape.py

@@ -12,13 +12,14 @@
 testdata_dir = os.path.join(tests_dir, 'testdata')
 
 from diffpy.pdfmorph.morphs.morphshape import MorphSphere, MorphSpheroid
+from diffpy.pdfmorph.morphs.morphishape import MorphISphere, MorphISpheroid
 
 
 class TestMorphSphere(unittest.TestCase):
     def setUp(self):
         morph_file = os.path.join(testdata_dir, "ni_qmax25.cgr")
         self.x_morph, self.y_morph = numpy.loadtxt(morph_file, unpack=True)
-        target_file = os.path.join(testdata_dir, "ni_qmax25_psize30.cgr")
+        target_file = os.path.join(testdata_dir, "ni_qmax25_psize35.cgr")
         self.x_target, self.y_target = numpy.loadtxt(target_file, unpack=True)
         return
 
@@ -38,24 +39,48 @@ def test_morph(self):
 
 
 class TestMorphSpheroid(unittest.TestCase):
+    # Common configs for testing MorphSpheroid and MorphISpheroid
+    # FIXME: add test data for prolate spheroids
+    config_sphere = {"radius": 17.5, "pradius": 17.5}
+    config_oblate = {"radius": 17.5, "pradius": 5.0}
+    spheroid_configs = [config_sphere, config_oblate]
+    iconfig_sphere = {"iradius": 17.5, "ipradius": 17.5}
+    iconfig_oblate = {"iradius": 17.5, "ipradius": 5.0}
+    ispheroid_configs = [iconfig_sphere, iconfig_oblate]
+
+    # Files used for testing
+    flag_inverse = 0  # Indicates whether we are testing MorphSpheroid or MorphISpheroid
+    testfiles = [
+        ["ni_qmax25.cgr", "ni_qmax25_psize35.cgr"],  # Sphere
+        ["ni_qmax25.cgr", "ni_qmax25_e17.5_p5.0.cgr"],  # Oblate spheroid
+    ]
+    testfile = []  # Initialize testfile array
+
     def setUp(self):
-        morph_file = os.path.join(testdata_dir, "ni_qmax25.cgr")
+        if len(self.testfile) == 0:
+            # Ignore first init
+            return
+        morph_file = os.path.join(testdata_dir, self.testfile[0 - self.flag_inverse])
         self.x_morph, self.y_morph = numpy.loadtxt(morph_file, unpack=True)
-        target_file = os.path.join(testdata_dir, "ni_qmax25_e17.5_p5.0.cgr")
+        target_file = os.path.join(testdata_dir, self.testfile[1 - self.flag_inverse])
         self.x_target, self.y_target = numpy.loadtxt(target_file, unpack=True)
         return
 
     def test_morph(self):
-        """check MorphSphere.morph()"""
-        config_oblate = {
-            "radius": 17.5,
-            "pradius": 5.0,
-        }
-        # FIXME: add test data for prolate spheroids and spheres
-        configs = [config_oblate]
-
-        for config in configs:
-            self.shape_test_helper(config)
+        """check MorphSpheroid.morph() and MorphISpheroid.morph()"""
+
+        for idx in range(len(self.testfiles)):
+            self.testfile = self.testfiles[idx]
+
+            # Test MorphSpheroid.morph()
+            self.flag_inverse = 0
+            self.setUp()
+            self.shape_test_helper(self.spheroid_configs[idx])
+
+            # Test MorphISpheroid.morph()
+            self.flag_inverse = 1
+            self.setUp()
+            self.ishape_test_helper(self.ispheroid_configs[idx])
         return
 
     def shape_test_helper(self, config):
@@ -67,6 +92,23 @@ def shape_test_helper(self, config):
         self.assertTrue(numpy.allclose(y_morph, y_target))
         return
 
+    def ishape_test_helper(self, config):
+        morph = MorphISpheroid(config)
+
+        x_morph, y_morph, x_target, y_target = morph(self.x_morph, self.y_morph, self.x_target, self.y_target)
+
+        self.assertTrue(numpy.allclose(self.y_target, y_target))
+
+        psize = 2 * max(config["iradius"], config["ipradius"])
+        for idx in range(len(x_morph)):
+            if x_morph[idx] < psize:  # Within the particle
+                self.assertTrue(numpy.isclose(y_morph[idx], y_target[idx]))
+            elif x_morph[idx] == psize:
+                pass  # FIXME: determine behavior at boundary
+            else:  # Outside the particle morph should be zero
+                self.assertTrue(y_morph[idx] == 0)
+        return
+
 
 # End of class TestMorphSpheroid
 

diffpy/pdfmorph/tests/testdata/ni_qmax25.cgr

@@ -1,3 +1,7 @@
+# qmax=25
+
+##### start data
+#L r(A) G(r)
 0.000000000000000000e+00 0.000000000000000000e+00
 1.000000000000000021e-02 -1.243355089687663353e-02
 2.000000000000000042e-02 -2.480463559665002649e-02

diffpy/pdfmorph/tests/testdata/ni_qmax25_e17.5_p5.0.cgr

@@ -1,3 +1,9 @@
+# qmax = 25
+# erad = 17.5
+# prad = 5.0
+
+##### start data
+#L r(A) G(r)
 0.000000000000000000e+00 0.000000000000000000e+00
 1.000000000000000021e-02 -1.242269673220141278e-02
 2.000000000000000042e-02 -2.476132802191605836e-02

diffpy/pdfmorph/tests/testdata/ni_qmax25_psize30.cgr → diffpy/pdfmorph/tests/testdata/ni_qmax25_psize35.cgr

@@ -1,3 +1,8 @@
+# qmax = 25
+# psize = 35
+
+##### start data
+#L r(A) G(r)
 0.000000000000000000e+00 0.000000000000000000e+00
 1.000000000000000021e-02 -1.242822223235153997e-02
 2.000000000000000042e-02 -2.478337448273846069e-02

diffpy/pdfmorph/tests/testdata/ni_qmax25_qdamp0.01.cgr

@@ -1,3 +1,8 @@
+# qmax = 25
+# qdamp = 0.01
+
+##### start data
+#L r(A) G(r)
 0.000000000000000000e+00 0.000000000000000000e+00
 1.000000000000000021e-02 -1.243355083470887995e-02
 2.000000000000000042e-02 -2.480463510055731791e-02