The map-coefficient to real-space transform was still gemmi's bundled pocketfft while the
map to structure-factor direction had moved to FFTW. MapFromFPhi does that inverse with
FFTW - the same half-l XYZ layout, the same 1/V scale, NaN coefficients read as zero, the
same conjugation convention - and the output maps are now built with it. Plans are
FFTW_ESTIMATE, cached per grid size and direction, and made under the shared planner lock.
No pocketfft code is instantiated in rugnux any more (75 symbols -> 0); gemmi's fourier.hpp
is still included for its non-FFT helpers (get_size_for_hkl, get_f_phi_on_grid), so the
vendored header and its notice stay.
Tested element-wise against gemmi on odd and even grids, with arbitrary phases, negative
indices and symmetry/Friedel expansion in three space groups, plus a round trip; both new
tests fail if the conjugation is dropped. On the eight --model audit sets the merged MTZ is
byte-identical, the map coefficients are identical, the CCP4 maps agree to 3e-7 relative
(map CC 1.00000000) and every reported key is unchanged.
Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_013nW6FNRP1bBJJ8pfHiByAT
gemmi::transform_map_to_f_phi conjugates the forward FFT at the end (a
structure factor is the sum over exp(+2 pi i h.x), a forward FFT the sum over
exp(-2 pi i h.x)); MapToFPhi did not, so every model-path Fcalc and Fmask came
out with its phase negated. Amplitudes, and so the R-factors and the scale,
were unaffected; the phases of the maps and everything read off them (map
coefficients, density at atom centres) were not. Caught by
ModelValidation_MapToFPhiMatchesGemmi, which now passes.
Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_013nW6FNRP1bBJJ8pfHiByAT
FFTW's planner (every fftwf_plan_* and fftwf_destroy_plan) shares global state
and is not thread-safe; executing a plan is. FFTIndexerCPU and BeamCenterFFTCPU
each guarded their planning with a lock of their own, TranslationalNCS and the
viewer's spectrum with none, and ModelFFT with a third - which does not stop
two of them planning at once. common/FFTWPlannerLock.h holds the one mutex they
all now take. No numerical change.
Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_013nW6FNRP1bBJJ8pfHiByAT
Every map -> structure-factor transform on the model path - Fcalc from the
model density and Fmask from the bulk-solvent mask, in the fit, the rigid-body
evaluations (two per evaluation, ~120 evaluations per placement), the frame
probe and the stills model reference - went through gemmi's vendored pocketfft,
single-threaded. They now go through MapToFPhi (rugnux/ModelFFT.{h,cpp}): an
FFTW r2c (fftw3f, already fetched and linked) planned with the guru interface on
the same layout gemmi uses (u fastest, w halved), scaled by V/N, into the same
FPhiGrid, so gemmi's prepare_asu_data() extracts the reflections exactly as
before. gemmi's vendored code is not modified. The F -> map transforms of the
output maps are left on gemmi.
Plans are FFTW_ESTIMATE only (MEASURE times candidates and could choose
differently between runs), made under a mutex - FFTW's planner is not
thread-safe, and the null replicates and the parallel Jacobian call this
concurrently - cached per grid size for the life of the process, and executed
with fftwf_execute_dft_r2c on fftwf_malloc buffers (new-array execution needs
the planning arrays' alignment, which a std::vector does not promise).
NOT bit-identical with pocketfft: the two libraries order their arithmetic
differently, so structure factors move in the last float bits and everything
downstream (scale fit, rigid body, R-factors, maps) can move in the last
printed digit. Verify by tolerance, separately from the parallelisation commits:
MODEL_* keys equal to printed precision and the same MODEL_FIT / hand /
indexing decisions on the audit set.
Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_013nW6FNRP1bBJJ8pfHiByAT
leonarski_fandClaude Opus 5