diff --git a/testsuite/peptide_tests.py b/testsuite/peptide_tests.py index 1cfa20c..4b5d8a4 100644 --- a/testsuite/peptide_tests.py +++ b/testsuite/peptide_tests.py @@ -41,13 +41,15 @@ def run_peptide_test(script_path,test_pH_values,sequence,rtol,atol,mode="test"): # Check charge test_charge=np.sort(data["mean","charge"].to_numpy()) ref_charge=np.sort(ref_data["mean","charge"].to_numpy()) - # Check that the charge and radius of gyration are consistent np.testing.assert_allclose(test_charge, ref_charge, rtol=rtol, atol=atol) - np.testing.assert_allclose(data["mean","rg"].to_numpy(), - ref_data["mean","rg"].to_numpy(), + # Check rg + test_rg=np.sort(data["mean","rg"].to_numpy()) + ref_rg=np.sort(ref_data["mean","rg"].to_numpy()) + np.testing.assert_allclose(test_rg, + ref_rg, rtol=rtol, atol=atol) print(f"Test for {sequence} succesful") @@ -87,4 +89,4 @@ def run_peptide_test(script_path,test_pH_values,sequence,rtol,atol,mode="test"): test_pH_values=test_pH_values, sequence=sequence, rtol=rtol, - atol=atol) \ No newline at end of file + atol=atol)