Re-implement vs_relative cutoff override check

src/python/espressomd/particle_data.py

@@ -561,7 +561,7 @@ def propagation(self):
     def propagation(self, value):
         self.set_parameter("propagation", int(value))
 
-    def vs_auto_relate_to(self, rel_to):
+    def vs_auto_relate_to(self, rel_to, override_cutoff_check=False):
         """
         Setup this particle as virtual site relative to the particle
         in argument ``rel_to``. A particle cannot relate to itself.
@@ -570,14 +570,20 @@ def vs_auto_relate_to(self, rel_to):
         -----------
         rel_to : :obj:`int` or :obj:`ParticleHandle`
             Particle to relate to (either particle id or particle object).
+        override_cutoff_check : :obj:`bool`
+            If True, does not check whether the cell system cutoffs
+            are consistent with the distance between virtual and no-virtual particle.
 
         """
         if isinstance(rel_to, ParticleHandle):
             rel_to = rel_to.id
         else:
             check_type_or_throw_except(
                 rel_to, 1, int, "Argument of 'vs_auto_relate_to' has to be of type ParticleHandle or int")
-        self.call_method("vs_relate_to", pid=rel_to)
+        self.call_method(
+            "vs_relate_to",
+            pid=rel_to,
+            override_cutoff_check=override_cutoff_check)
         handle_errors("vs_auto_relate_to")
 
     def add_verified_bond(self, bond):

src/script_interface/particle_data/ParticleHandle.cpp

@@ -592,6 +592,8 @@ Variant ParticleHandle::do_call_method(std::string const &name,
       return {};
     }
     auto const other_pid = get_value<int>(params, "pid");
+    bool const override_cutoff_check =
+        get_value_or<bool>(params, "override_cutoff_check", false);
     if (m_pid == other_pid) {
       throw std::invalid_argument("A virtual site cannot relate to itself");
     }
@@ -610,8 +612,8 @@ Variant ParticleHandle::do_call_method(std::string const &name,
      */
     auto const &p_current = get_particle_data(m_pid);
     auto const &p_relate_to = get_particle_data(other_pid);
-    auto const [quat, dist] =
-        calculate_vs_relate_to_params(p_current, p_relate_to);
+    auto const [quat, dist] = calculate_vs_relate_to_params(
+        p_current, p_relate_to, override_cutoff_check);
     set_parameter("propagation", PropagationMode::TRANS_VS_RELATIVE);
     set_parameter("vs_relative", Variant{std::vector<Variant>{
                                      {other_pid, dist, quat2vector(quat)}}});

testsuite/python/virtual_sites_relative.py

@@ -161,7 +161,7 @@ def test_vs_exceptions(self):
             with self.assertRaisesRegex(Exception, r"The distance between virtual and non-virtual particle \([0-9\.]+\) is larger than the minimum global cutoff"):
                 p2.vs_auto_relate_to(p1)
             # If overridden this check should not raise an exception
-            p2.vs_auto_relate_to(p1)
+            p2.vs_auto_relate_to(p1, override_cutoff_check=True)
 
     def test_pos_vel_forces(self):
         system = self.system