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19 changes: 19 additions & 0 deletions src/script_interface/bond_breakage/BreakageSpec.hpp
Original file line number Diff line number Diff line change
Expand Up @@ -24,6 +24,10 @@
#include "script_interface/ScriptInterface.hpp"

#include <memory>
#include <ranges>
#include <set>
#include <stdexcept>
#include <string>
#include <variant>

namespace ScriptInterface {
Expand Down Expand Up @@ -52,6 +56,21 @@ class BreakageSpec : public AutoParameters<BreakageSpec> {
}

private:
void do_construct(VariantMap const &params) override {
context()->parallel_try_catch([&]() {
// all parameters are required: reject construction if any is omitted,
// because "breakage_length" has no meaningful default (0.0 is a valid
// value that would silently queue every bond of that type for breakage)
for (auto const &key : valid_parameters()) {
if (not params.contains(std::string{key})) {
throw std::runtime_error("Parameter '" + std::string{key} +
"' is missing");
}
}
AutoParameters<BreakageSpec>::do_construct(params);
});
}

std::shared_ptr<::BondBreakage::BreakageSpec> m_breakage_spec;
std::unordered_map<::BondBreakage::ActionType, std::string>
m_breakage_enum_to_str = {
Expand Down
8 changes: 8 additions & 0 deletions testsuite/python/bond_breakage.py
Original file line number Diff line number Diff line change
Expand Up @@ -100,6 +100,14 @@ def test_00_interface(self):
with self.assertRaisesRegex(RuntimeError, "Inserting breakage spec without a bond type is not permitted"):
self.system.bond_breakage.call_method("insert", object=spec2)

# all parameters are required: omitting one must raise at construction
# rather than silently defaulting breakage_length to 0.0 (which would
# queue every bond of that type for breakage on the first execute())
with self.assertRaisesRegex(Exception, "Parameter 'breakage_length' is missing"):
BreakageSpec(action_type="delete_bond")
with self.assertRaisesRegex(Exception, "Parameter 'action_type' is missing"):
BreakageSpec(breakage_length=1.0)

def test_ignore(self):
system = self.system

Expand Down
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