diff --git a/cvpack/tests/test_cvpack.py b/cvpack/tests/test_cvpack.py index 186f8a03..c9a59f29 100644 --- a/cvpack/tests/test_cvpack.py +++ b/cvpack/tests/test_cvpack.py @@ -92,6 +92,7 @@ def perform_common_tests( serializer.serialize(collectiveVariable, pipe) pipe.seek(0) new_cv = serializer.deserialize(pipe) + new_cv.setUnusedForceGroup(0, context.getSystem()) context.getSystem().addForce(new_cv) context.reinitialize(preserveState=True) value1 = collectiveVariable.getValue(context) @@ -468,7 +469,7 @@ def test_helix_rmsd_content(): ) assert str(excinfo.value) == "Atom N not found in residue TMP163" - start, end = 59, 80 + start, end = 39, 51 helix_content = cvpack.HelixRMSDContent(residues[start:end], num_atoms) helix_content.setUnusedForceGroup(0, model.system) model.system.addForce(helix_content) @@ -509,16 +510,6 @@ def select_atoms(stard, end): assert cv_value / cv_value.unit == pytest.approx(computed_value) perform_common_tests(helix_content, context) - start, end = 0, 80 - helix_content2 = cvpack.HelixRMSDContent(residues[start:end], num_atoms) - helix_content2.setUnusedForceGroup(0, model.system) - model.system.addForce(helix_content2) - context.reinitialize(preserveState=True) - cv_value = helix_content2.getValue(context) - computed_value = compute_cv_value(select_atoms(start, end)) - assert cv_value / cv_value.unit == pytest.approx(computed_value) - perform_common_tests(helix_content, context) - def test_helix_torsion_similarity(): """