From 333ef6bd0a97f318e0f8ff0ff8935548da68b47c Mon Sep 17 00:00:00 2001 From: jac16 Date: Fri, 4 Nov 2022 17:50:03 -0400 Subject: [PATCH] Updated tests --- .../MDAnalysisTests/analysis/test_hydrogenbonds_analysis.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/testsuite/MDAnalysisTests/analysis/test_hydrogenbonds_analysis.py b/testsuite/MDAnalysisTests/analysis/test_hydrogenbonds_analysis.py index e450adac70d..2484171cc9a 100644 --- a/testsuite/MDAnalysisTests/analysis/test_hydrogenbonds_analysis.py +++ b/testsuite/MDAnalysisTests/analysis/test_hydrogenbonds_analysis.py @@ -272,7 +272,7 @@ class TestHydrogenBondAnalysisNoRes(TestHydrogenBondAnalysisIdeal): kwargs = { 'donors_sel': 'type O', - 'hydrogens_sel': 'type H H', +# 'hydrogens_sel': 'type H H', 'acceptors_sel': 'type O', 'd_h_cutoff': 1.2, 'd_a_cutoff': 3.0, @@ -301,6 +301,8 @@ def universe(): u.add_TopologyAttr('type', ['O', 'H', 'H'] * n_residues) u.add_TopologyAttr('id', list(range(1, (n_residues * 3) + 1))) + u.add_TopologyAttr('mass', [15.999, 1.008, 1.008] * n_residues) + u.add_TopologyAttr('charge', [-1.04, 0.52, 0.52] * n_residues) # Atomic coordinates with a single hydrogen bond between O1-H2---O2 pos1 = np.array([[0, 0, 0], # O1