setCalculationPoints

Author: cadenmyers13

news/profile-dep.rst

@@ -2,6 +2,7 @@
 
 * Added ``load_parsed_data`` in replace of ``loadParsedData`` in ``Profile`` and ``SimpleRecipe``.
 * Added ``set_observed_profile`` in replace of ``setObservedProfile`` in ``Profile`` and ``SimpleRecipe``.
+* Added ``set_calculation_range`` in replace of ``setCalculationRange`` in ``Profile`` and ``SimpleRecipe``.
 
 **Changed:**
 
@@ -11,6 +12,7 @@
 
 * Deprecated ``loadParsedData`` in ``Profile`` and ``SimpleRecipe`` for removal in 4.0.0.
 * Deprecated ``setObservedProfile`` in ``Profile`` and ``SimpleRecipe`` for removal in 4.0.0.
+* Deprecated ``setCalculationRange`` in ``Profile`` and ``SimpleRecipe`` for removal in 4.0.0.
 
 **Removed:**
 

src/diffpy/srfit/fitbase/profile.py

@@ -57,6 +57,13 @@
     removal_version,
 )
 
+setCalculationPoints_dep_msg = build_deprecation_message(
+    base,
+    "setCalculationPoints",
+    "set_calculation_points",
+    removal_version,
+)
+
 
 class Profile(Observable, Validatable):
     """Observed and calculated profile container.
@@ -202,9 +209,9 @@ def set_observed_profile(self, xobs, yobs, dyobs=None):
 
         # Set the default calculation points
         if self.x is None:
-            self.setCalculationPoints(self._xobs)
+            self.set_calculation_points(self._xobs)
         else:
-            self.setCalculationPoints(self.x)
+            self.set_calculation_points(self.x)
 
         return
 
@@ -321,7 +328,7 @@ def _isobs(a):
             self.dy = self.dyobs[indices]
         else:
             x1 = numpy.arange(lo, hi + epshi, step)
-            self.setCalculationPoints(x1)
+            self.set_calculation_points(x1)
         return
 
     @deprecated(setCalculationRange_dep_msg)
@@ -336,7 +343,7 @@ def setCalculationRange(self, xmin=None, xmax=None, dx=None):
         self.set_calculation_range(xmin, xmax, dx)
         return
 
-    def setCalculationPoints(self, x):
+    def set_calculation_points(self, x):
         """Set the calculation points.
 
         Parameters
@@ -366,6 +373,22 @@ def setCalculationPoints(self, x):
 
         return
 
+    @deprecated(setCalculationPoints_dep_msg)
+    def setCalculationPoints(self, x):
+        """Set the calculation points.
+
+        Parameters
+        ----------
+        x
+            A non-empty numpy array containing the calculation points. If
+            xobs exists, the bounds of x will be limited to its bounds.
+
+        This will create y and dy on the specified grid if xobs, yobs and
+        dyobs exist.
+        """
+        self.set_calculation_points(x)
+        return
+
     def loadtxt(self, *args, **kw):
         """Use numpy.loadtxt to load data.
 

src/diffpy/srfit/fitbase/simplerecipe.py

@@ -44,6 +44,13 @@
     removal_version,
 )
 
+setCalculationPoints_dep_msg = build_deprecation_message(
+    base,
+    "setCalculationPoints",
+    "set_calculation_points",
+    removal_version,
+)
+
 
 class SimpleRecipe(FitRecipe):
     """SimpleRecipe class.
@@ -227,7 +234,7 @@ def setCalculationRange(self, xmin=None, xmax=None, dx=None):
         """
         return self.set_calculation_range(xmin, xmax, dx)
 
-    def setCalculationPoints(self, x):
+    def set_calculation_points(self, x):
         """Set the calculation points.
 
         Parameters
@@ -239,7 +246,18 @@ def setCalculationPoints(self, x):
         This will create y and dy on the specified grid if xobs, yobs and
         dyobs exist.
         """
-        return self.profile.setCalculationPoints(x)
+        return self.profile.set_calculation_points(x)
+
+    @deprecated(setCalculationPoints_dep_msg)
+    def setCalculationPoints(self, x):
+        """This function has been deprecated and will be removed in version
+        4.0.0.
+
+        Please use
+        diffpy.srfit.fitbase.simplerecipe.SimpleRecipe.set_calculation_points
+        instead.
+        """
+        return self.set_calculation_points(x)
 
     def loadtxt(self, *args, **kw):
         """Use numpy.loadtxt to load data.

src/diffpy/srfit/pdf/pdfcontribution.py

@@ -164,7 +164,7 @@ def setCalculationRange(self, xmin=None, xmax=None, dx=None):
         ValueError
             When xmin > xmax or if dx <= 0.  Also if dx > xmax - xmin.
         """
-        return self.profile.setCalculationRange(xmin, xmax, dx)
+        return self.profile.set_calculation_range(xmin, xmax, dx)
 
     def savetxt(self, fname, **kwargs):
         """Call numpy.savetxt with x, ycalc, y, dy.

tests/test_profile.py

@@ -206,7 +206,6 @@ def testSetCalculationRange(self):
         dy = array(x)
         prof = self.profile
         prof.set_observed_profile(x, y, dy)
-        prof.setCalculationRange()
         # Test normal execution w/o arguments
         self.assertTrue(array_equal(x, prof.x))
         self.assertTrue(array_equal(y, prof.y))
@@ -217,8 +216,30 @@ def testSetCalculationRange(self):
         self.assertTrue(array_equal(dy, prof.dy))
         return
 
+    def test_set_calculation_points(self):
+        """Test the set_calculation_points method."""
+        prof = self.profile
+
+        x = arange(2, 10.5, 0.5)
+        y = array(x)
+        dy = array(x)
+
+        # Test without data
+        xcalc = arange(3, 12.2, 0.2)
+        prof.set_calculation_points(xcalc)
+        self.assertTrue(array_equal(xcalc, prof.x))
+
+        # Add the data. This should change the bounds of the calculation array.
+        prof.set_observed_profile(x, y, dy)
+        self.assertTrue(array_equal(arange(3, 10.1, 0.2), prof.x))
+
+        return
+
     def testSetCalculationPoints(self):
-        """Test the setCalculationPoints method."""
+        """Test the deprecated setCalculationPoints method.
+
+        Remove this test when setCalculationPoints is removed in 4.0.0.
+        """
         prof = self.profile
 
         x = arange(2, 10.5, 0.5)

tests/test_profilegenerator.py

@@ -29,7 +29,7 @@ def setUp(self):
         self.gen = ProfileGenerator("test")
         self.profile = Profile()
         x = arange(0, 10, 0.1)
-        self.profile.setCalculationPoints(x)
+        self.profile.set_calculation_points(x)
         self.gen.set_profile(self.profile)
         return
 
@@ -55,7 +55,7 @@ def testUpdate(self):
         # Make sure attributes get updated with a change in the calculation
         # points.
         x = arange(0, 9, 0.1)
-        prof.setCalculationPoints(x)
+        prof.set_calculation_points(x)
         self.assertTrue(gen._value is None)
         val = gen.value
         self.assertTrue(array_equal(x, val))
@@ -68,7 +68,7 @@ def testUpdate(self):
         # Make sure attributes get updated with a new profile.
         x = arange(0, 8, 0.1)
         prof = Profile()
-        prof.setCalculationPoints(x)
+        prof.set_calculation_points(x)
         gen.set_profile(prof)
         self.assertTrue(gen._value is None)
         self.assertTrue(array_equal(x, gen.value))