integrators: register NpT barostat as a readable parameter (bug-sweep #8) - #5351
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) VelocityVerletIsoNPT::do_construct reads five construct-time parameters (ext_pressure, piston, cubic_box, direction, barostat) but add_parameters() registered only the first four. Because ObjectHandle::serialize() emits only registered parameters and there is no get_internal_state override, the barostat string (m_barostat) was never serialized. On checkpoint restore (or any script-interface deserialize), do_construct fell back to the default 'Andersen', so an MTK-configured NpT simulation silently resumed with the Andersen barostat (a distinct propagation scheme), and the active barostat could not be read back from Python. Fix: register 'barostat' as a read-only AutoParameter returning m_barostat, mirroring the existing ext_pressure/piston/direction/cubic_box entries. This makes the value round-trip through serialize/deserialize (no longer defaulting to Andersen) and readable via get_params(). Read-only is correct because the barostat is only meaningful at construction, where activate() consumes it to select the integ_switch. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>
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VelocityVerletIsoNPT::do_construct reads five construct-time parameters
(ext_pressure, piston, cubic_box, direction, barostat) but add_parameters()
registered only the first four. Because ObjectHandle::serialize() emits only
registered parameters and there is no get_internal_state override, the
barostat string (m_barostat) was never serialized. On checkpoint restore (or
any script-interface deserialize), do_construct fell back to the default
'Andersen', so an MTK-configured NpT simulation silently resumed with the
Andersen barostat (a distinct propagation scheme), and the active barostat
could not be read back from Python.
Fix: register 'barostat' as a read-only AutoParameter returning m_barostat,
mirroring the existing ext_pressure/piston/direction/cubic_box entries. This
makes the value round-trip through serialize/deserialize (no longer defaulting
to Andersen) and readable via get_params(). Read-only is correct because the
barostat is only meaningful at construction, where activate() consumes it to
select the integ_switch.
Co-Authored-By: Claude Opus 4.8 noreply@anthropic.com
🤖 Generated with Claude Code