Fix grid initialization

Autodesk · Jul 17, 2017 · a16d8a4 · a16d8a4
1 parent 1a03b44
commit a16d8a4
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Showing 2 changed files with 8 additions and 6 deletions.
diff --git a/moldesign/_tests/test_mathutils.py b/moldesign/_tests/test_mathutils.py
@@ -173,8 +173,6 @@ def test_spherical_harmonics_orthonormal(l1, m1, l2, m2):
         assert abs(integ) < 1e-2
 
 
-
-
 @pytest.fixture
 def ndarray_ranges():
     ranges = np.array([[1,4],
@@ -191,7 +189,7 @@ def ranges_with_units(ndarray_ranges):
 @pytest.mark.parametrize('key', ['ndarray_ranges', 'ranges_with_units'])
 def test_volumetric_grid_point_list(key, request):
     ranges = request.getfixturevalue(key)
-    grid = mathutils.VolumetricGrid(*ranges, 3, 4, 5)
+    grid = mathutils.VolumetricGrid(*ranges, xpoints=3, ypoints=4, zpoints=5)
     assert (grid.xpoints, grid.ypoints, grid.zpoints) == (3,4,5)
     pl = list(grid.iter_points())
     pa = grid.allpoints()
@@ -213,7 +211,7 @@ def test_volumetric_grid_point_list(key, request):
 @pytest.mark.parametrize('key', ['ndarray_ranges', 'ranges_with_units'])
 def test_volumetric_iteration(key, request):
     ranges = request.getfixturevalue(key)
-    grid = mathutils.VolumetricGrid(*ranges, 4)
+    grid = mathutils.VolumetricGrid(*ranges, npoints=4)
 
     grid_iterator = grid.iter_points()
     assert (grid.xpoints, grid.ypoints, grid.zpoints) == (4,4,4)

diff --git a/moldesign/mathutils/grids.py b/moldesign/mathutils/grids.py
@@ -32,18 +32,22 @@ class VolumetricGrid(object):
         xrange (Tuple[len=2]): (min,max) in x direction
         yrange (Tuple[len=2]): (min,max) in y direction
         zrange (Tuple[len=2]): (min,max) in z direction
-        npoints (int): default number of grid lines in each direction (default: 32)
         xpoints (int): number of grid lines in x direction (default: npoints)
         ypoints (int): number of grid lines in y direction (default: npoints)
         zpoints (int): number of grid lines in z direction (default: npoints)
+        npoints (int): synonym for "xpoints"
     """
     dx, dy, dz = (utils.IndexView('deltas', i) for i in range(3))
     xr, yr, zr = (utils.IndexView('ranges', i) for i in range(3))
     xpoints, ypoints, zpoints = (utils.IndexView('points', i) for i in range(3))
     xspace, yspace, zspace = (utils.IndexView('spaces', i) for i in range(3))
 
     def __init__(self, xrange, yrange, zrange,
-                 npoints=32, xpoints=None, ypoints=None, zpoints=None):
+                 xpoints=None, ypoints=None, zpoints=None,
+                 npoints=32):
+
+        if xpoints is not None:
+            npoints = xpoints
 
         self.points = np.array([xpoints if xpoints is not None else npoints,
                                 ypoints if ypoints is not None else npoints,