Remove more global variables

src/core/nonbonded_interactions/nonbonded_interaction_data.cpp

@@ -24,6 +24,7 @@
 #include "nonbonded_interactions/nonbonded_interaction_data.hpp"
 
 #include "electrostatics/coulomb.hpp"
+#include "system/System.hpp"
 
 #include <algorithm>
 #include <cassert>
@@ -122,3 +123,7 @@ double InteractionsNonBonded::maximal_cutoff() const {
   }
   return max_cut_nonbonded;
 }
+
+void InteractionsNonBonded::on_non_bonded_ia_change() const {
+  get_system().on_non_bonded_ia_change();
+}

src/core/nonbonded_interactions/nonbonded_interaction_data.hpp

@@ -27,6 +27,7 @@
 
 #include "TabulatedPotential.hpp"
 #include "config/config.hpp"
+#include "system/Leaf.hpp"
 
 #include <utils/index.hpp>
 #include <utils/math/int_pow.hpp>
@@ -353,7 +354,7 @@ struct IA_parameters {
 #endif
 };
 
-class InteractionsNonBonded {
+class InteractionsNonBonded : public System::Leaf<InteractionsNonBonded> {
   /** @brief List of pairwise interactions. */
   std::vector<std::shared_ptr<IA_parameters>> m_nonbonded_ia_params{};
   /** @brief Maximal particle type seen so far. */
@@ -414,15 +415,15 @@ class InteractionsNonBonded {
    * @return Reference to interaction parameters for the type pair.
    */
   auto &get_ia_param(int i, int j) {
-    return *m_nonbonded_ia_params[get_ia_param_key(i, j)];
+    return *m_nonbonded_ia_params.at(get_ia_param_key(i, j));
   }
 
   auto const &get_ia_param(int i, int j) const {
-    return *m_nonbonded_ia_params[get_ia_param_key(i, j)];
+    return *m_nonbonded_ia_params.at(get_ia_param_key(i, j));
   }
 
   auto get_ia_param_ref_counted(int i, int j) const {
-    return m_nonbonded_ia_params[get_ia_param_key(i, j)];
+    return m_nonbonded_ia_params.at(get_ia_param_key(i, j));
   }
 
   void set_ia_param(int i, int j, std::shared_ptr<IA_parameters> const &ia) {
@@ -436,4 +437,7 @@ class InteractionsNonBonded {
 
   /** @brief Get maximal cutoff. */
   double maximal_cutoff() const;
+
+  /** @brief Notify system that non-bonded interactions changed. */
+  void on_non_bonded_ia_change() const;
 };

src/core/system/System.cpp

@@ -90,6 +90,7 @@ void System::initialize() {
   cell_structure->bind_system(handle);
   lees_edwards->bind_system(handle);
   thermostat->bind_system(handle);
+  nonbonded_ias->bind_system(handle);
   auto_update_accumulators->bind_system(handle);
   constraints->bind_system(handle);
 #ifdef CUDA

src/python/espressomd/interactions.py

@@ -57,14 +57,6 @@ def set_params(self, **kwargs):
         err_msg = f"setting {self.__class__.__name__} raised an error"
         self.call_method("set_params", handle_errors_message=err_msg, **params)
 
-    def __reduce__(self):
-        return (NonBondedInteraction._restore_object,
-                (self.__class__, self.get_params()))
-
-    @classmethod
-    def _restore_object(cls, derived_class, kwargs):
-        return derived_class(**kwargs)
-
     @abc.abstractmethod
     def default_params(self):
         pass
@@ -681,31 +673,8 @@ class NonBondedInteractionHandle(ScriptInterfaceHelper):
     """
     _so_name = "Interactions::NonBondedInteractionHandle"
 
-    def __getattr__(self, key):
-        obj = super().__getattr__(key)
-        return globals()[obj.__class__.__name__](
-            _types=self.call_method("get_types"), **obj.get_params())
-
-    def _serialize(self):
-        serialized = []
-        for name, obj in self.get_params().items():
-            serialized.append((name, obj.__reduce__()[1]))
-        return serialized
-
     def reset(self):
-        for key in self._valid_parameters():
-            getattr(self, key).deactivate()
-
-    @classmethod
-    def _restore_object(cls, types, kwargs):
-        objects = {}
-        for name, (obj_class, obj_params) in kwargs:
-            objects[name] = obj_class(**obj_params)
-        return NonBondedInteractionHandle(_types=types, **objects)
-
-    def __reduce__(self):
-        return (NonBondedInteractionHandle._restore_object,
-                (self.call_method("get_types"), self._serialize()))
+        self.call_method("reset")
 
 
 @script_interface_register
@@ -724,40 +693,8 @@ class NonBondedInteractions(ScriptInterfaceHelper):
     _so_creation_policy = "GLOBAL"
     _so_bind_methods = ("reset",)
 
-    def keys(self):
-        return [tuple(x) for x in self.call_method("keys")]
-
     def __getitem__(self, key):
-        self.call_method("check_key", key=key)
-        return NonBondedInteractionHandle(_types=key)
-
-    def __setitem__(self, key, value):
-        self.call_method("insert", key=key, object=value)
-
-    def __getstate__(self):
-        n_types = self.call_method("get_n_types")
-        state = []
-        for i in range(n_types):
-            for j in range(i, n_types):
-                handle = NonBondedInteractionHandle(_types=(i, j))
-                state.append(((i, j), handle._serialize()))
-        return {"state": state}
-
-    def __setstate__(self, params):
-        for types, kwargs in params["state"]:
-            obj = NonBondedInteractionHandle._restore_object(types, kwargs)
-            self.call_method("insert", key=types, object=obj)
-
-    @classmethod
-    def _restore_object(cls, so_callback, so_callback_args, state):
-        so = so_callback(*so_callback_args)
-        so.__setstate__(state)
-        return so
-
-    def __reduce__(self):
-        so_callback, (so_name, so_bytestring) = super().__reduce__()
-        return (NonBondedInteractions._restore_object,
-                (so_callback, (so_name, so_bytestring), self.__getstate__()))
+        return self.call_method("get_handle", key=key)
 
 
 class BONDED_IA(enum.IntEnum):

src/python/espressomd/system.py

@@ -226,7 +226,7 @@ def _restore_object(cls, so_callback, so_callback_args, state):
 
     def __getstate__(self):
         checkpointable_properties = [
-            "non_bonded_inter", "bonded_inter",
+            "bonded_inter",
             "part",
         ]
         if has_features("COLLISION_DETECTION"):

src/script_interface/ObjectHandle.hpp

@@ -77,7 +77,6 @@ class ObjectHandle {
    */
   void construct(VariantMap const &params) { do_construct(params); }
 
-private:
   virtual void do_construct(VariantMap const &params) {
     for (auto const &p : params) {
       do_set_parameter(p.first, p.second);