diff --git a/test/test_pycgtool.py b/test/test_pycgtool.py index d0e7db33936cb2ca5725213e26740d7be82f626f..55eae22852f2cf70337bbfc29e86ea0dc2118cd0 100644 --- a/test/test_pycgtool.py +++ b/test/test_pycgtool.py @@ -68,7 +68,9 @@ class PycgtoolTest(unittest.TestCase): 'bnd': None, }) - main.full_run(args) + # Equivalent to + # pycgtool <top> <trj> -m <map> --output-xtc + main.PyCGTOOL(args) self.assertTrue( util.compare_trajectories( @@ -81,7 +83,9 @@ class PycgtoolTest(unittest.TestCase): tmp_path = pathlib.Path(tmpdir) args = get_args('sugar', tmp_path) - main.full_run(args) + # Equivalent to + # pycgtool <top> <trj> -m <map> -b <bnd> + main.PyCGTOOL(args) self.assertTrue( util.cmp_file_whitespace_float( @@ -103,7 +107,9 @@ class PycgtoolTest(unittest.TestCase): 'trajectory': None, }) - main.full_run(args) + # Equivalent to + # pycgtool <top> -m <map> -b <bnd> + main.PyCGTOOL(args) self.assertFalse(tmp_path.joinpath('out.itp').exists()) @@ -121,7 +127,9 @@ class PycgtoolTest(unittest.TestCase): 'trajectory': None, }) - main.full_run(args) + # Equivalent to + # pycgtool <top> -b <bnd> + main.PyCGTOOL(args) # Does not produce itp file self.assertFalse(tmp_path.joinpath('out.itp').exists()) @@ -145,7 +153,9 @@ class PycgtoolTest(unittest.TestCase): 'output_forcefield': True, }) - main.full_run(args) + # Equivalent to + # pycgtool <top> <trj> -m <map> -b <bnd> --output-forcefield + main.PyCGTOOL(args) # Does not produce itp file self.assertFalse(tmp_path.joinpath('out.itp').exists())