bond breakage

src/core/bond_breakage/bond_breakage.cpp

@@ -204,4 +204,40 @@ void BondBreakage::process_queue_impl(System::System &system) {
   }
 }
 
+bool bond_handler(BondBreakage &bond_breakage, Particle &p,
+                  std::span<Particle *> partners, int bond_id,
+                  BoxGeometry const &box_geo) {
+
+  if (partners.size() == 1u) { // pair bonds
+    auto d = box_geo.get_mi_vector(p.pos(), partners[0]->pos()).norm();
+    return bond_breakage.check_and_handle_breakage(
+        p.id(), {{partners[0]->id(), std::nullopt}}, bond_id, d);
+  }
+  if (partners.size() == 2u) { // angle bond
+    auto d =
+        box_geo.get_mi_vector(partners[0]->pos(), partners[1]->pos()).norm();
+    return bond_breakage.check_and_handle_breakage(
+        p.id(), {{partners[0]->id(), partners[1]->id()}}, bond_id, d);
+  }
+  return false;
+}
+
+void execute_bond_breakage(System::System &system,
+                           BondBreakage &bond_breakage) {
+  // Clear the bond breakage queue
+  bond_breakage.clear_queue();
+
+  // Create the bond kernel function (the bond handler)
+  auto bond_kernel = [&](Particle &p, int bond_id,
+                         std::span<Particle *> partners) {
+    return bond_handler(bond_breakage, p, partners, bond_id, *system.box_geo);
+  };
+
+  // Use the CellStructure::bond_loop to process bonds
+  system.cell_structure->bond_loop(bond_kernel);
+
+  // Process the bond breakage queue
+  bond_breakage.process_queue(system);
+}
+
 } // namespace BondBreakage

src/core/bond_breakage/bond_breakage.hpp

@@ -110,4 +110,6 @@ class BondBreakage {
                       int bond_type);
 };
 
+void execute_bond_breakage(System::System &system, BondBreakage &bond_breakage);
+
 } // namespace BondBreakage

src/python/espressomd/bond_breakage.py

@@ -55,3 +55,19 @@ def __getitem__(self, key):
 
     def __setitem__(self, key, value):
         return super().__setitem__(self._get_key(key), value)
+
+
+@script_interface_register
+class BondBreakage(ScriptInterfaceHelper):
+    """Bond breakage interface.
+
+    This class provides methods to manage and manipulate bond breakage.
+
+    Methods
+    -------
+    execute(parameters)
+        Executes the bond breakage with the given parameters.
+    """
+
+    _so_name = "BondBreakage::BondBreakage"
+    _so_bind_methods = ("execute",)

src/script_interface/bond_breakage/BondBreakage.cpp

@@ -0,0 +1,29 @@
+#include "BondBreakage.hpp"
+
+#include "script_interface/Variant.hpp"
+#include "script_interface/get_value.hpp"
+
+#include "core/bond_breakage/bond_breakage.hpp"
+#include "core/system/System.hpp"
+
+#include <string>
+
+namespace ScriptInterface {
+namespace BondBreakage {
+
+Variant BondBreakage::do_call_method(std::string const &name,
+                                     VariantMap const &) {
+  if (name == "execute") {
+
+    context()->parallel_try_catch([]() {
+      execute_bond_breakage(System::get_system(),
+                            *System::get_system().bond_breakage);
+    });
+
+    return {};
+  }
+  return {};
+}
+
+} // namespace BondBreakage
+} // namespace ScriptInterface

src/script_interface/bond_breakage/BondBreakage.hpp

@@ -0,0 +1,17 @@
+#pragma once
+
+#include "script_interface/ScriptInterface.hpp"
+#include "script_interface/auto_parameters/AutoParameters.hpp"
+#include <string>
+
+namespace ScriptInterface {
+namespace BondBreakage {
+
+class BondBreakage : public AutoParameters<BondBreakage> {
+public:
+  Variant do_call_method(std::string const &name,
+                         VariantMap const &parameters) override;
+};
+
+} // namespace BondBreakage
+} // namespace ScriptInterface

src/script_interface/bond_breakage/CMakeLists.txt

@@ -17,5 +17,7 @@
 # along with this program.  If not, see <http://www.gnu.org/licenses/>.
 #
 
-target_sources(espresso_script_interface
-               PRIVATE ${CMAKE_CURRENT_SOURCE_DIR}/initialize.cpp)
+target_sources(
+  espresso_script_interface
+  PRIVATE ${CMAKE_CURRENT_SOURCE_DIR}/initialize.cpp
+          ${CMAKE_CURRENT_SOURCE_DIR}/BondBreakage.cpp)

src/script_interface/bond_breakage/initialize.cpp

@@ -18,6 +18,7 @@
  */
 
 #include "initialize.hpp"
+#include "BondBreakage.hpp"
 #include "BreakageSpec.hpp"
 #include "BreakageSpecs.hpp"
 
@@ -26,6 +27,7 @@ namespace BondBreakage {
 void initialize(Utils::Factory<ObjectHandle> *f) {
   f->register_new<BreakageSpec>("BondBreakage::BreakageSpec");
   f->register_new<BreakageSpecs>("BondBreakage::BreakageSpecs");
+  f->register_new<BondBreakage>("BondBreakage::BondBreakage");
 }
 } // namespace BondBreakage
 } // namespace ScriptInterface