Fix from_impact_template tests

martimunicoy · Jun 9, 2021 · 0896d1c · 0896d1c
1 parent 918b81f
commit 0896d1c
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Showing 2 changed files with 3 additions and 8 deletions.
diff --git a/peleffy/forcefield/parameters.py b/peleffy/forcefield/parameters.py
@@ -506,6 +506,8 @@ def reindex_atom_idx(list_params, dict_index):
         with open(impact_template_path, 'r') as fd:
             type_info = 'tag'
             for line in fd.readlines():
+                if len(line.strip()) == 0:  # Skip empty lines
+                    continue
                 if not line.startswith('*'):
                     if 'NBON' in line:
                         type_info = 'nbon'
@@ -596,7 +598,7 @@ def reindex_atom_idx(list_params, dict_index):
 
         # Impropers
         impropers_list = []
-        for line in iphi[:-1]:
+        for line in iphi:
             info = line.split()
             case = {'atom1_idx': index(info[0]),
                     'atom2_idx': index(info[1]),

diff --git a/peleffy/tests/test_parameters.py b/peleffy/tests/test_parameters.py
@@ -290,13 +290,6 @@ def test_generate_OPLS2005ParameterWrapper(molecule,
         test_generate_OPLS2005ParameterWrapper(molecule,
                                                impact_template_path)
 
-        # Test with molecule with phase different than 0 or 180
-        # Load molecule, parameterize and generate Impact template
-        molecule = Molecule(smiles='c1c(c(n(n1)S(=O)(=O)C))O')
-        impact_template_path = get_data_file_path('tests/unlz')
-        test_generate_OpenForceFieldParameterWrapper(molecule,
-                                                     impact_template_path)
-
         # The molecule and Impact template do no represent the same chemical
         # entity
         with pytest.raises(ValueError):