update cartesian coordinate getter so it doesnt round

cadenmyers13 · cadenmyers13 · commit 7199c465b893 · 2026-03-24T11:13:54.000-04:00
diff --git a/src/diffpy/structure/structure.py b/src/diffpy/structure/structure.py
@@ -211,8 +211,6 @@ def get_cartesian_coordinates(self):
             in the same order as `Structure.get_chemical_symbols()`.
         """
         cartn_coords = numpy.array([a.xyz_cartn for a in self])
-        # round coordinates to avoid negative numbers close to zero
-        cartn_coords = numpy.round(cartn_coords, 5)
         return cartn_coords
 
     def get_anisotropic_displacement_parameters(self):
diff --git a/tests/test_structure.py b/tests/test_structure.py
@@ -643,13 +643,13 @@ def test_get_cartesian_coordinates(datafile):
     actual_cartesian_coords = cdse_stru.get_cartesian_coordinates()
     expected_cartesian_coords = numpy.array(
         [
-            [1.22284, 2.1176, 0.0],
-            [2.44495, 0.0, 3.45301],
-            [1.22284, 2.1176, 2.60129],
-            [2.44495, 0.0, 6.05431],
+            [1.22284264, 2.11760202, 0.0],
+            [2.44495161, 0.0, 3.4530135],
+            [1.22284264, 2.11760202, 2.60129319],
+            [2.44495161, 0.0, 6.05430669],
         ]
     )
-    assert numpy.allclose(actual_cartesian_coords, expected_cartesian_coords)
+    assert numpy.allclose(actual_cartesian_coords, expected_cartesian_coords, atol=1e-6)
 
 
 def test_get_anisotropic_displacement_parameters(datafile):

Original file line number	Diff line number	Diff line change
`@@ -643,13 +643,13 @@ def test_get_cartesian_coordinates(datafile):`
`643`	`643`	`actual_cartesian_coords = cdse_stru.get_cartesian_coordinates()`
`644`	`644`	`expected_cartesian_coords = numpy.array(`
`645`	`645`	`[`
`646`		`- [1.22284, 2.1176, 0.0],`
`647`		`- [2.44495, 0.0, 3.45301],`
`648`		`- [1.22284, 2.1176, 2.60129],`
`649`		`- [2.44495, 0.0, 6.05431],`
	`646`	`+ [1.22284264, 2.11760202, 0.0],`
	`647`	`+ [2.44495161, 0.0, 3.4530135],`
	`648`	`+ [1.22284264, 2.11760202, 2.60129319],`
	`649`	`+ [2.44495161, 0.0, 6.05430669],`
`650`	`650`	`]`
`651`	`651`	`)`
`652`		`- assert numpy.allclose(actual_cartesian_coords, expected_cartesian_coords)`
	`652`	`+ assert numpy.allclose(actual_cartesian_coords, expected_cartesian_coords, atol=1e-6)`
`653`	`653`
`654`	`654`
`655`	`655`	`def test_get_anisotropic_displacement_parameters(datafile):`