reciprocalspaceship 1.0.1__py3-none-any.whl → 1.0.3__py3-none-any.whl

{reciprocalspaceship-1.0.1.dist-info → reciprocalspaceship-1.0.3.dist-info}/WHEEL

@@ -1,5 +1,5 @@
 Wheel-Version: 1.0
-Generator: bdist_wheel (0.41.2)
+Generator: bdist_wheel (0.45.0)
 Root-Is-Purelib: true
 Tag: py3-none-any
 

{reciprocalspaceship-1.0.1.dist-info → reciprocalspaceship-1.0.3.dist-info}/entry_points.txt

@@ -1,3 +1,2 @@
 [console_scripts]
 rs.mtzdump = reciprocalspaceship.commandline.mtzdump:main
-

tests/test_dataseries.py

@@ -39,7 +39,7 @@ def test_constructor_expanddim(data, series_name, frame_name, dtype):
 
     assert isinstance(d, rs.DataSet)
     assert len(d.columns) == 1
-    assert isinstance(d.dtypes[0], type(ds.dtype))
+    assert isinstance(d.dtypes.iloc[0], type(ds.dtype))
 
     # Test hierarchy for column naming
     if frame_name:

tests/test_dataset.py

@@ -603,6 +603,48 @@ def test_is_isomorphous(data_unmerged, data_fmodel, sg1, sg2, cell1, cell2):
             assert not result
 
 
+@pytest.mark.parametrize("threshold", [5.0, 1.0, 0.5, 0.1])
+def test_is_isomorphous_threshold(threshold):
+    """
+    Test that DataSet.is_isorphous(self, other, cell_threshold) method's
+    cell_threshold operates on percent difference.
+    """
+    epsilon = 1e-12
+    cell = np.array([34.0, 45.0, 98.0, 90.0, 90.0, 90.0])
+    spacegroup = 19
+
+    ds = rs.DataSet(cell=cell, spacegroup=spacegroup)
+    cell_resize_factor = (200.0 + threshold) / (200.0 - threshold)
+
+    # Make a cell that should be exactly threshold percent bigger
+    other_cell = cell_resize_factor * cell
+    too_big_cell = other_cell + epsilon
+    big_cell = other_cell - epsilon
+
+    # Make a cell that should be exactly threshold percent smaller
+    other_cell = cell / cell_resize_factor
+    too_small_cell = other_cell - epsilon
+    small_cell = other_cell + epsilon
+
+    # Construct data sets
+    too_big = rs.DataSet(cell=too_big_cell, spacegroup=spacegroup)
+    big = rs.DataSet(cell=big_cell, spacegroup=spacegroup)
+    too_small = rs.DataSet(cell=too_small_cell, spacegroup=spacegroup)
+    small = rs.DataSet(cell=small_cell, spacegroup=spacegroup)
+
+    # Cell is barely too big to be isomorphous
+    assert not ds.is_isomorphous(too_big, threshold)
+
+    # Cell is barely too small to be isomorphous
+    assert not ds.is_isomorphous(too_small, threshold)
+
+    # Cell is almost too big to be isomorphous
+    assert ds.is_isomorphous(big, threshold)
+
+    # Cell is almost too small to be isomorphous
+    assert ds.is_isomorphous(small, threshold)
+
+
 def test_to_gemmi_withNans(data_merged):
     """
     GH144: Test whether DataSet.to_gemmi() works with NaN-containing data.

tests/test_dataset_signatures.py

@@ -0,0 +1,53 @@
+from inspect import signature
+
+import pandas as pd
+import pytest
+from pandas.testing import assert_frame_equal
+
+import reciprocalspaceship as rs
+
+
+def test_reset_index_dataseries():
+    """
+    Minimal example from GH#223
+    """
+    result = rs.DataSeries(range(10)).reset_index()
+    expected = pd.Series(range(10)).reset_index()
+    expected = rs.DataSet(expected)
+    assert_frame_equal(result, expected)
+
+
+def test_reset_index_signature(dataset_hkl):
+    """
+    Test call signature of rs.DataSet.reset_index() matches call signature of
+    pd.DataFrame.reset_index() using default parameters
+    """
+    df = pd.DataFrame(dataset_hkl)
+    sig = signature(pd.DataFrame.reset_index)
+    bsig = sig.bind(df)
+    bsig.apply_defaults()
+
+    expected = df.reset_index(*bsig.args[1:], **bsig.kwargs)
+    result = dataset_hkl.reset_index(*bsig.args[1:], **bsig.kwargs)
+    result = pd.DataFrame(result)
+
+    assert_frame_equal(result, expected)
+
+
+@pytest.mark.parametrize("names", ["H", "K", ["H", "K"]])
+def test_set_index_signature(dataset_hkl, names):
+    """
+    Test call signature of rs.DataSet.set_index() matches call signature of
+    pd.DataFrame.set_index() using default parameters
+    """
+    ds = dataset_hkl.reset_index()
+    df = pd.DataFrame(ds)
+    sig = signature(pd.DataFrame.set_index)
+    bsig = sig.bind(df, names)
+    bsig.apply_defaults()
+
+    expected = df.set_index(*bsig.args[1:], **bsig.kwargs)
+    result = ds.set_index(*bsig.args[1:], **bsig.kwargs)
+    result = pd.DataFrame(result)
+
+    assert_frame_equal(result, expected)