2121# J. Comput. Chem. 32 (2011), 2319--2327, doi:10.1002/jcc.21787
2222#
2323import pytest
24- import scipy
2524import scipy .spatial
2625
2726import MDAnalysis
3029import MDAnalysis .analysis .distances
3130
3231from numpy .testing import (
33- assert_equal ,
3432 assert_array_equal ,
35- assert_almost_equal ,
36- assert_array_almost_equal ,
3733 assert_allclose ,
3834)
35+
3936import numpy as np
4037
4138
@@ -99,7 +96,7 @@ def test_np(self, coord, shape, res_no_pbc):
9996 assert contacts .shape == shape , "wrong shape (should be {0})" .format (
10097 shape
10198 )
102- assert_equal (contacts , res_no_pbc )
99+ assert_array_equal (contacts , res_no_pbc )
103100
104101 def test_sparse (self , coord , shape , res_no_pbc ):
105102 contacts = MDAnalysis .analysis .distances .contact_matrix (
@@ -108,7 +105,7 @@ def test_sparse(self, coord, shape, res_no_pbc):
108105 assert contacts .shape == shape , "wrong shape (should be {0})" .format (
109106 shape
110107 )
111- assert_equal (contacts .toarray (), res_no_pbc )
108+ assert_array_equal (contacts .toarray (), res_no_pbc )
112109
113110 def test_box_numpy (self , coord , box , shape , res_pbc ):
114111 contacts = MDAnalysis .analysis .distances .contact_matrix (
@@ -117,7 +114,7 @@ def test_box_numpy(self, coord, box, shape, res_pbc):
117114 assert contacts .shape == shape , "wrong shape (should be {0})" .format (
118115 shape
119116 )
120- assert_equal (contacts , res_pbc )
117+ assert_array_equal (contacts , res_pbc )
121118
122119 def test_box_sparse (self , coord , box , shape , res_pbc ):
123120 contacts = MDAnalysis .analysis .distances .contact_matrix (
@@ -126,7 +123,7 @@ def test_box_sparse(self, coord, box, shape, res_pbc):
126123 assert contacts .shape == shape , "wrong shape (should be {0})" .format (
127124 shape
128125 )
129- assert_equal (contacts .toarray (), res_pbc )
126+ assert_array_equal (contacts .toarray (), res_pbc )
130127
131128
132129class TestDist (object ):
@@ -187,7 +184,7 @@ def test_pairwise_dist_offset_effect(self, ag, ag2, expected):
187184 def test_offset_calculation (self , ag , ag2 ):
188185 """Test that offsets fed to dist() are correctly calculated."""
189186 actual = MDAnalysis .analysis .distances .dist (ag , ag2 , offset = 33 )[:2 ]
190- assert_equal (
187+ assert_array_equal (
191188 actual , np .array ([ag .atoms .resids + 33 , ag2 .atoms .resids + 33 ])
192189 )
193190
@@ -242,7 +239,7 @@ def test_between_simple_case_indices_only(self, group, ag, ag2, expected):
242239 actual = MDAnalysis .analysis .distances .between (
243240 group , ag , ag2 , self .distance
244241 ).indices
245- assert_equal (actual , expected )
242+ assert_array_equal (actual , expected )
246243
247244 @pytest .mark .parametrize ("dists" , [5.9 , 0.0 ])
248245 def test_between_return_type (self , dists , group , ag , ag2 ):
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