Where a model that fits is written on other axes than the data, the files
take its setting and the validation is made a second time on the
relabelled data. That second validation depends on the first only through
the setting and the indexing the first settles, and both are known long
before the first has finished: the change of basis right after the frame
scoring, the indexing the probe prefers before the null. So ValidateAgainstModel
now reports them (ModelFrameForecast, through ModelValidationSchedule::
on_forecast), and the second validation is started there, on the
relabelling AdoptModelFrame and relabel_output would make, applied to a
copy of the merge - beside the first one's null, real fit and maps.
It is kept only where the first decides exactly what was forecast (the
model fits, same change of basis, same indexing; a model asserting the
other enantiomorph is not forecast, as the label is decided last, on the
anomalous map). Until then its log is held (Logger::Buffered, replayed
where the serial run logged it) and its files wait on a gate
(ModelValidationSchedule::write_gate) placed before the first map is
written; otherwise it is released with false and returns unwritten, and
the serial validation runs as before.
GPU memory: two validations at once take twice the rigid-body engines.
The parallel start is decided up front from sizes, never from what is
free: allowed where twice what the first pool asked for (bytes per engine
times the engines wanted) fits a quarter of the card's TOTAL memory, the
share one validation may take. Threads: both validations submit to the
one ParallelFor pool from threads outside it (the second runs on a
std::async thread, as the null's replicates do), so no pass runs inline
on a pool worker and the pool's size bounds the workers.
Measured on the loaded 16-core workstation, TIMING model validation:
8sa8 30.6 -> 19.7 s, 8xtg 19.9 -> 13.9 s, 9ea5 22.1 -> 16.4 s (this and
the previous commit together). p.mtz, p.hkl, p.cif, the three maps,
p_maps.mtz and p_model.cif/pdb md5-identical to the base on 8sa8, 8xtg,
9ea5, 7qis and myob_x10sa; the validation's log lines identical as a set
(the null's replicate lines were already in completion order).
Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01SVmAWnzCmRKAXVUCdc4iNi
leonarski_fandClaude Opus 5.5
b5980c9ba0