leonarski_fandClaude Opus 5
7dea9eaf9c
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
76 lines
2.9 KiB
C++
76 lines
2.9 KiB
C++
// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
|
|
// SPDX-License-Identifier: GPL-3.0-only
|
|
|
|
#include "ModelFFT.h"
|
|
|
|
#include <algorithm>
|
|
#include <array>
|
|
#include <complex>
|
|
#include <map>
|
|
#include <mutex>
|
|
|
|
#include <fftw3.h>
|
|
|
|
#include "gemmi/fail.hpp"
|
|
|
|
#include "../common/FFTWPlannerLock.h"
|
|
|
|
namespace {
|
|
|
|
// The r2c plan for an (nu, nv, nw) map stored u fastest, halving w - the layout gemmi's own transform
|
|
// reads and writes. FFTW's planner is not thread-safe, so plans are made under the process-wide planner
|
|
// lock (which also guards this cache); executing one on new arrays (fftwf_execute_dft_r2c) is, which is
|
|
// how every caller uses it.
|
|
fftwf_plan PlanFor(int nu, int nv, int nw) {
|
|
static std::map<std::array<int, 3>, fftwf_plan> plans;
|
|
std::lock_guard lock(FFTWPlannerMutex());
|
|
const std::array<int, 3> key{nu, nv, nw};
|
|
if (const auto it = plans.find(key); it != plans.end())
|
|
return it->second;
|
|
float *in = fftwf_alloc_real(static_cast<size_t>(nu) * nv * nw);
|
|
fftwf_complex *out = fftwf_alloc_complex(static_cast<size_t>(nu) * nv * (nw / 2 + 1));
|
|
// The last dimension is the one r2c halves; the strides put u fastest on both sides.
|
|
fftwf_iodim dims[3] = {{nu, 1, 1}, {nv, nu, nu}, {nw, nu * nv, nu * nv}};
|
|
fftwf_plan plan = (in != nullptr && out != nullptr)
|
|
? fftwf_plan_guru_dft_r2c(3, dims, 0, nullptr, in, out, FFTW_ESTIMATE)
|
|
: nullptr;
|
|
fftwf_free(in);
|
|
fftwf_free(out);
|
|
if (plan == nullptr)
|
|
gemmi::fail("MapToFPhi(): no FFTW plan for the grid");
|
|
plans.emplace(key, plan);
|
|
return plan;
|
|
}
|
|
|
|
} // namespace
|
|
|
|
gemmi::FPhiGrid<float> MapToFPhi(const gemmi::Grid<float> &map) {
|
|
if (map.axis_order == gemmi::AxisOrder::ZYX)
|
|
gemmi::fail("MapToFPhi(): ZYX order is not supported");
|
|
gemmi::FPhiGrid<float> hkl;
|
|
hkl.unit_cell = map.unit_cell;
|
|
hkl.spacegroup = map.spacegroup;
|
|
hkl.axis_order = map.axis_order;
|
|
hkl.half_l = true;
|
|
hkl.set_size_without_checking(map.nu, map.nv, map.nw / 2 + 1);
|
|
const float norm = static_cast<float>(map.unit_cell.volume / map.point_count());
|
|
|
|
const fftwf_plan plan = PlanFor(map.nu, map.nv, map.nw);
|
|
// Buffers from fftwf_malloc: a plan may only be executed on arrays aligned as the ones it was made
|
|
// on were, which the vectors' own allocations do not promise.
|
|
float *in = fftwf_alloc_real(map.data.size());
|
|
fftwf_complex *out = fftwf_alloc_complex(hkl.data.size());
|
|
if (in == nullptr || out == nullptr) {
|
|
fftwf_free(in);
|
|
fftwf_free(out);
|
|
gemmi::fail("MapToFPhi(): cannot allocate the FFT buffers");
|
|
}
|
|
std::copy(map.data.begin(), map.data.end(), in);
|
|
fftwf_execute_dft_r2c(plan, in, out);
|
|
for (size_t i = 0; i < hkl.data.size(); ++i)
|
|
hkl.data[i] = std::complex<float>(out[i][0], out[i][1]) * norm;
|
|
fftwf_free(in);
|
|
fftwf_free(out);
|
|
return hkl;
|
|
}
|