leonarski_fandClaude Opus 5.5
2a3d60fb82
- An MR ENANTIOMORPH decision is taken into the answer's label only as --model takes a model's enantiomorph: ValidateAgainstModel runs on the placed model (in a scratch directory, removed after) and its adopted_model_enantiomorph - fit over its null, anomalous map at the atoms not inverted - decides; otherwise ENANTIOMORPH_VETOED. The hand-check numbers go to the MODEL PRIOR section. - Rotation and translation functions on the GPU (MolecularReplacementGPU.cu): one block per orientation for the rotation function; per orientation the copies, the bin weights, a gather of the Crowther-Blow coefficients (CSR lists, fixed order, no atomics) and a cuFFT C2R, block-reduced statistics finished on the host in a fixed order. The CPU path (FFTW) is unchanged in what it computes; the orientation-independent part of the translation function (TranslationSetup) is now built once per group on either path. - Rescoring: a placement clashing with its mates over twice the limit is not refined, one rigid-body engine per group, and the null is built only for the candidate the choice falls on. Measured MR step on the RTX 5080 (before -> after, seconds; hand check extra where it runs): 3r6o 1.77 -> 0.67, neg 2.14 -> 0.37, 11if 1.20 -> 0.51 (+0.6 hand check), 7ris 1.46 -> 0.56 (+0.6), 9zmu 4.71 -> 1.07 (+0.9). Rotation 0.50 -> 0.02 s and translation 1.17 -> 0.13 s on 9zmu. Mirrored-detector runs of two anomalous lysozyme sets: the hand check vetoes (map inverted at the model's atoms); the unmirrored runs adopt. Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
1070 lines
49 KiB
C++
1070 lines
49 KiB
C++
// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
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// SPDX-License-Identifier: GPL-3.0-only
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#include "MolecularReplacement.h"
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#include <algorithm>
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#include <array>
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#include <atomic>
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#include <chrono>
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#include <cmath>
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#include <future>
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#include <numeric>
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#include <random>
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#include <unordered_map>
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#include <gemmi/mmread_gz.hpp> // read_structure_gz
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#include <gemmi/modify.hpp> // remove_hydrogens
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#include <gemmi/dencalc.hpp> // DensityCalculator
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#include <gemmi/it92.hpp> // IT92 x-ray form factors
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#include <gemmi/scaling.hpp> // Scaling (bulk solvent + anisotropic B)
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#include "../../common/JFJochMath.h" // PI
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#include "../../common/Logger.h"
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#include "../../common/ParallelFor.h"
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#include "ModelFFT.h"
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#include "ModelGrid.h"
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#include "ModelScaling.h"
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#include "RigidBodyRefine.h"
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#ifdef JFJOCH_USE_CUDA
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#include "MolecularReplacementGPU.h"
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#include "RigidBodyGPU.h"
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#include "../../common/CUDAWrapper.h"
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#include "../../common/JFJochException.h"
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#endif
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namespace {
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using Table = gemmi::IT92<float>;
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// The search's resolution range: the low-resolution end is where the bulk solvent, which the search
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// does not model, stops dominating; the high-resolution end is where a predicted model still agrees
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// with the crystal's structure in its details.
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constexpr double SEARCH_D_MIN = 4.0;
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constexpr double SEARCH_D_MAX = 12.0;
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constexpr int SEARCH_BINS = 10;
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constexpr double ROTATION_STEP_DEG = 6.0;
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// Orientations the translation function is run for, per merge, and placements per space group taken
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// through the rigid body.
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constexpr int TRANSLATION_ROTATIONS = 50;
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constexpr int RESCORED_PER_GROUP = 3;
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// The resolution the placements are refined and scored to: whether a model sits in the right place
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// is a low-resolution question, the rigid body's ladder ends at 3.5 A anyway, and every R-factor of
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// the comparison is made to the same limit.
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constexpr double SCORE_D_MIN = 3.0;
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// The decision. A translation-function peak this many standard deviations above the function's mean
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// is a solution, where the model packs and one copy fits the cell; the McCoy et al. (2007) J. Appl.
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// Cryst. 40, 658-674 convention for a single-copy search, taken over to this Z-score's own null on
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// the Crowther & Blow function (measured: the highest peak of a wrong orientation reads 4-6).
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constexpr double TF_Z_PLACED = 8.0;
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constexpr double CLASH_MAX = 0.05;
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// Matthews (1968) J. Mol. Biol. 33, 491-497: protein crystals have Vm of about 1.7 to 3.5 A^3/Da.
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// Below VM_MIN one copy does not fit the cell; at or above VM_TWO_COPIES two copies would.
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constexpr double VM_MIN = 1.5;
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constexpr double VM_TWO_COPIES = 4.0;
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constexpr double DALTON_PER_RESIDUE = 110.0;
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// How far below every other candidate of its merge the chosen one's R-free must be.
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constexpr double R_FREE_MARGIN = 0.03;
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// The null (as in model validation): the same model refitted from random orientations about its
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// centroid, at a coarse limit, and how far above that the real placement's R-work has to sit.
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constexpr int NULL_REPLICATES = 9;
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constexpr unsigned NULL_SEED = 20261011;
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constexpr double NULL_D_MIN = 3.5;
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constexpr double NULL_SIGMA_MIN = 3.0;
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double seconds_since(std::chrono::steady_clock::time_point t0) {
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return std::chrono::duration<double>(std::chrono::steady_clock::now() - t0).count();
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}
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// A rotation drawn uniformly from SO(3), through a uniform random unit quaternion.
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// Following Shoemake (1992) Graphics Gems III, 124-132
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gemmi::Mat33 random_rotation(std::mt19937 &rng) {
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std::uniform_real_distribution<double> u(0.0, 1.0);
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const double u1 = u(rng), t2 = 2 * PI * u(rng), t3 = 2 * PI * u(rng);
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const double r1 = std::sqrt(1 - u1), r2 = std::sqrt(u1);
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const double x = r1 * std::sin(t2), y = r1 * std::cos(t2), z = r2 * std::sin(t3), w = r2 * std::cos(t3);
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return {1 - 2 * (y * y + z * z), 2 * (x * y - z * w), 2 * (x * z + y * w),
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2 * (x * y + z * w), 1 - 2 * (x * x + z * z), 2 * (y * z - x * w),
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2 * (x * z - y * w), 2 * (y * z + x * w), 1 - 2 * (x * x + y * y)};
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}
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double trace(const gemmi::Mat33 &m) {
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return m.a[0][0] + m.a[1][1] + m.a[2][2];
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}
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gemmi::Vec3 miller_vec(const std::array<int, 3> &h) {
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return {static_cast<double>(h[0]), static_cast<double>(h[1]), static_cast<double>(h[2])};
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}
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// h R for a symmetry operator's rotation: the index the operator takes h to.
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gemmi::Miller rotated_index(const gemmi::Op &op, const gemmi::Miller &h) {
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const auto k = op.apply_to_hkl_without_division(h);
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return {{k[0] / gemmi::Op::DEN, k[1] / gemmi::Op::DEN, k[2] / gemmi::Op::DEN}};
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}
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long hkl_key(const gemmi::Miller &h) {
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return (static_cast<long>(h[0]) + 512) * 1048576L + (static_cast<long>(h[1]) + 512) * 1024L + (h[2] + 512);
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}
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int good_even_size(int n) {
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while (n % 2 != 0 || !gemmi::has_small_factorization(n))
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++n;
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return n;
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}
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// --- placements scored against the data: R-work / R-free after the bulk solvent and the scale ---
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struct PlacementScore {
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double r_work = 1, r_free = 1;
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};
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gemmi::AsuData<gemmi::ValueSigma<float>> working_amplitudes(const std::vector<MergedReflection> &merged,
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const gemmi::UnitCell &cell, const gemmi::SpaceGroup &sg,
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double d_min) {
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const gemmi::GroupOps gops = sg.operations();
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const gemmi::ReciprocalAsu asu(&sg);
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gemmi::AsuData<gemmi::ValueSigma<float>> fobs;
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fobs.unit_cell_ = cell;
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fobs.spacegroup_ = &sg;
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for (const MergedReflection &r : merged) {
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if (std::isnan(r.F) || r.rfree_flag || r.d < d_min)
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continue;
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gemmi::Miller h{{r.h, r.k, r.l}};
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if (!asu.is_in(h))
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h = asu.to_asu(h, gops).first;
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fobs.v.push_back({h, {r.F, 1.0f}});
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}
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fobs.ensure_asu();
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fobs.ensure_sorted();
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return fobs;
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}
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// The model's Fcalc and bulk-solvent mask to d_min, scaled to the working amplitudes as model
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// validation scales them (ModelValidation.cpp, fit_model), and the R-factors over the reflections
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// to d_min.
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PlacementScore score_placement(const gemmi::Structure &st, const gemmi::SpaceGroup &sg,
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const std::vector<MergedReflection> &merged, double d_min, size_t nthreads) {
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gemmi::DensityCalculator<Table, float> dc;
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dc.d_min = d_min;
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dc.rate = 1.5;
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dc.set_grid_cell_and_spacegroup(st);
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dc.set_refmac_compatible_blur(st.models[0]);
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gemmi::Grid<float> mask;
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mask.unit_cell = dc.grid.unit_cell;
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mask.spacegroup = dc.grid.spacegroup;
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mask.set_size_from_spacing(dc.requested_grid_spacing(), gemmi::GridSizeRounding::Up);
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const std::vector<size_t> leaders = OrbitLeaders(mask, nthreads);
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PutMaskOnGrid(mask, st.models[0], leaders, nthreads);
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gemmi::AsuData<std::complex<float>> fmask = MapToFPhi(mask).prepare_asu_data(d_min, 0);
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PutModelDensityOnGrid(dc, st.models[0], leaders, nthreads);
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gemmi::AsuData<std::complex<float>> fmodel = MapToFPhi(dc.grid).prepare_asu_data(d_min, dc.blur, false, false, false);
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gemmi::AsuData<gemmi::ValueSigma<float>> fobs = working_amplitudes(merged, st.cell, sg, d_min);
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gemmi::Scaling<float> scaling(st.cell, &sg);
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scaling.use_solvent = true;
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scaling.prepare_points(fmodel, fobs, &fmask);
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FitModelScale(scaling, {.b_hi = SolventBMax(st.models[0])}, nthreads);
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scaling.scale_data(fmodel, &fmask);
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const gemmi::GroupOps gops = sg.operations();
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const gemmi::ReciprocalAsu asu(&sg);
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std::unordered_map<long, std::pair<double, bool>> obs;
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for (const MergedReflection &r : merged) {
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if (std::isnan(r.F) || r.d < d_min)
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continue;
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gemmi::Miller h{{r.h, r.k, r.l}};
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if (!asu.is_in(h))
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h = asu.to_asu(h, gops).first;
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obs[hkl_key(h)] = {r.F, r.rfree_flag};
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}
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double num_w = 0, den_w = 0, num_f = 0, den_f = 0;
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for (const auto &hv : fmodel.v) {
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const auto it = obs.find(hkl_key(hv.hkl));
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if (it == obs.end())
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continue;
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const double fo = it->second.first, fc = std::abs(hv.value);
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if (it->second.second) {
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num_f += std::fabs(fo - fc);
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den_f += fo;
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} else {
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num_w += std::fabs(fo - fc);
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den_w += fo;
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}
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}
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PlacementScore out;
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out.r_work = den_w > 0 ? num_w / den_w : 1;
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out.r_free = den_f > 0 ? num_f / den_f : 1;
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return out;
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}
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// The rigid-body engines for one model in one group, where there is a GPU.
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struct RigidBodyEngines {
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#ifdef JFJOCH_USE_CUDA
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std::unique_ptr<RigidBodyGPUPool> pool;
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#endif
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RigidBodyGPUPool *get() {
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#ifdef JFJOCH_USE_CUDA
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return pool.get();
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#else
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return nullptr;
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#endif
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}
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};
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RigidBodyEngines make_engines(const gemmi::Structure &st, const gemmi::SpaceGroup &sg,
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const std::vector<MergedReflection> &merged, double d_min, size_t engines,
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Logger &logger) {
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RigidBodyEngines out;
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#ifdef JFJOCH_USE_CUDA
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const double finest = RigidBodyLadder(d_min).back();
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size_t observations = 0;
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for (const MergedReflection &r : merged)
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if (!std::isnan(r.F) && r.d >= finest)
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++observations;
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out.pool = RigidBodyGPUPool::Create(st.models[0], st.cell, sg, d_min, observations, engines, logger);
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#else
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(void) st; (void) sg; (void) merged; (void) d_min; (void) engines; (void) logger;
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#endif
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return out;
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}
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// The placement through the rigid body, and its R-factors where the rigid body left it. A search
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// placement is a few degrees and a grid step from its answer, well inside the rigid body's reach, so
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// the step is taken without the R-free check model validation makes before committing one.
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PlacementScore refine_placement(gemmi::Structure &st, const gemmi::SpaceGroup &sg,
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const std::vector<MergedReflection> &merged, double d_min, RigidBodyGPUPool *pool,
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size_t nthreads) {
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const std::vector<gemmi::Position> start = ModelPositions(st.models[0]);
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Logger quiet = Logger::Buffered();
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const RigidBodyRefineResult rb = RefineRigidBody(st.models[0], st.cell, sg,
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working_amplitudes(merged, st.cell, sg, d_min), d_min, quiet,
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nthreads, pool);
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if (!rb.converged)
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SetModelPositions(st.models[0], start);
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return score_placement(st, sg, merged, d_min, nthreads);
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}
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// The placed model's R-work at NULL_D_MIN against the same model refitted from random orientations
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// about its centroid, in standard deviations of the latter: the null model validation builds for a
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// model that claims something (ModelValidation.cpp). An orientation the crystal cannot tell from the
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// placement's - within the rigid body's reach of one of its symmetry classes - is drawn again.
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double null_sigma(const gemmi::Structure &placed, const gemmi::Mat33 &orientation, const gemmi::SpaceGroup &sg,
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const std::vector<MergedReflection> &merged, double d_min, RigidBodyGPUPool *pool,
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size_t nthreads) {
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const double null_d_min = std::max(d_min, NULL_D_MIN);
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std::vector<MergedReflection> coarse;
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for (const MergedReflection &r : merged)
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if (r.d >= null_d_min)
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coarse.push_back(r);
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const double real = score_placement(placed, sg, coarse, null_d_min, nthreads).r_work;
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const std::vector<gemmi::Mat33> pg = CartesianPointGroup(sg, placed.cell);
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const double reach = RigidBodyReachDeg(placed.models[0], null_d_min);
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std::vector<gemmi::Mat33> draws;
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std::mt19937 rng(NULL_SEED);
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while (static_cast<int>(draws.size()) < NULL_REPLICATES) {
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const gemmi::Mat33 r = random_rotation(rng);
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if (RotationDistanceDeg(r.multiply(orientation), orientation, pg) >= reach)
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draws.push_back(r);
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}
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std::vector<double> r_work(NULL_REPLICATES);
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std::atomic<int> next{0};
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std::vector<std::future<void>> workers;
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for (size_t t = 0; t < std::min<size_t>(std::max<size_t>(nthreads, 1), NULL_REPLICATES); t++)
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workers.push_back(std::async(std::launch::async, [&] {
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for (int i = next++; i < NULL_REPLICATES; i = next++) {
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gemmi::Structure rep = placed;
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std::vector<gemmi::Position> pos = ModelPositions(rep.models[0]);
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gemmi::Vec3 c;
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for (const gemmi::Position &p : pos)
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c += p;
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c *= 1.0 / static_cast<double>(pos.size());
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for (gemmi::Position &p : pos)
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p = gemmi::Position(draws[i].multiply(gemmi::Vec3(p) - c) + c);
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SetModelPositions(rep.models[0], pos);
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r_work[i] = refine_placement(rep, sg, coarse, null_d_min, pool, nthreads).r_work;
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}
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}));
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for (auto &w : workers)
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w.get();
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const double mean = std::accumulate(r_work.begin(), r_work.end(), 0.0) / NULL_REPLICATES;
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double s2 = 0;
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for (double x : r_work)
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s2 += (x - mean) * (x - mean);
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const double sd = std::sqrt(s2 / (NULL_REPLICATES - 1));
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return sd > 0 ? (mean - real) / sd : 0.0;
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}
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bool same_rotations_and_centring(const gemmi::GroupOps &a, const gemmi::GroupOps &b) {
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if (a.sym_ops.size() != b.sym_ops.size() || a.cen_ops.size() != b.cen_ops.size())
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return false;
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for (const gemmi::Op &op : a.sym_ops)
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if (b.find_by_rotation(op.rot) == nullptr)
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return false;
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for (const gemmi::Op::Tran &c : a.cen_ops)
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if (std::find(b.cen_ops.begin(), b.cen_ops.end(), c) == b.cen_ops.end())
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return false;
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return true;
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}
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bool enantiomorphs(const gemmi::SpaceGroup &a, const gemmi::SpaceGroup &b) {
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if (!a.is_enantiomorphic())
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return false;
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gemmi::GroupOps e = a.operations();
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e.change_basis_forward(a.change_of_hand_op());
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const gemmi::SpaceGroup *other = gemmi::find_spacegroup_by_ops(e);
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return other != nullptr && other->number == b.number;
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}
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} // namespace
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// --- the model ---
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SearchModel PrepareSearchModel(const std::string &path) {
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SearchModel out;
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try {
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out.st = gemmi::read_structure_gz(path, gemmi::CoorFormat::Detect);
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} catch (const std::exception &e) {
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out.failure_reason = std::string("cannot read the model: ") + e.what();
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return out;
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}
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if (out.st.models.empty()) {
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out.failure_reason = "the model has no atoms";
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return out;
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}
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out.st.models.resize(1);
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gemmi::remove_hydrogens(out.st);
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gemmi::Model &model = out.st.models[0];
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for (gemmi::Chain &ch : model.chains) {
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for (const gemmi::Residue &r : ch.residues)
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for (const gemmi::Atom &a : r.atoms)
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if (a.b_iso > 100.0f) {
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out.failure_reason = "the B-factor column holds values above 100, so it is not a pLDDT: "
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"not a predicted model";
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return out;
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}
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out.residues_read += static_cast<int>(ch.residues.size());
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// The residues a prediction is confident of: pLDDT 70 and above, as Oeffner et al. (2022)
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// Acta Cryst. D78, 1303-1314 trim an AlphaFold model for molecular replacement.
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std::erase_if(ch.residues, [](const gemmi::Residue &r) { return r.atoms.empty() || r.atoms[0].b_iso < 70.0f; });
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out.residues_kept += static_cast<int>(ch.residues.size());
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}
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std::erase_if(model.chains, [](const gemmi::Chain &ch) { return ch.residues.empty(); });
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if (out.residues_kept == 0) {
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out.failure_reason = "no residue of the model has a pLDDT of 70 or more";
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return out;
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}
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// B from pLDDT through the coordinate error it predicts: rmsd = 1.5 exp(4 (0.7 - pLDDT/100)) A
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// and B = 8 pi^2 rmsd^2 / 3. Following Oeffner et al. (2022) Acta Cryst. D78, 1303-1314
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std::vector<gemmi::Position> pos;
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for (gemmi::Chain &ch : model.chains)
|
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for (gemmi::Residue &r : ch.residues)
|
|
for (gemmi::Atom &a : r.atoms) {
|
|
const double rmsd = 1.5 * std::exp(4.0 * (0.7 - a.b_iso / 100.0));
|
|
a.b_iso = static_cast<float>(8.0 * PI * PI * rmsd * rmsd / 3.0);
|
|
pos.push_back(a.pos);
|
|
}
|
|
gemmi::Vec3 c;
|
|
for (const gemmi::Position &p : pos)
|
|
c += p;
|
|
c *= 1.0 / static_cast<double>(pos.size());
|
|
for (gemmi::Position &p : pos) {
|
|
p = gemmi::Position(gemmi::Vec3(p) - c);
|
|
out.radius_A = std::max(out.radius_A, p.length());
|
|
}
|
|
SetModelPositions(model, pos);
|
|
out.mass_da = DALTON_PER_RESIDUE * out.residues_kept;
|
|
return out;
|
|
}
|
|
|
|
// --- rotations ---
|
|
|
|
std::vector<gemmi::Mat33> UniformRotations(double step_deg) {
|
|
const double step = step_deg * PI / 180.0;
|
|
const double golden = PI * (3.0 - std::sqrt(5.0));
|
|
const int shells = std::max(1, static_cast<int>(std::lround(PI / step)));
|
|
std::vector<gemmi::Mat33> out{gemmi::Mat33()};
|
|
for (int i = 1; i <= shells; i++) {
|
|
const double kappa = PI * i / shells;
|
|
const double reach = step / (2.0 * std::sin(kappa / 2.0)); // the axis spacing this shell needs
|
|
int n = std::max(1, static_cast<int>(std::lround(4.0 * PI / (reach * reach))));
|
|
// At 180 deg an axis and its opposite are the same rotation: one hemisphere.
|
|
const bool half = i == shells;
|
|
if (half)
|
|
n = (n + 1) / 2;
|
|
for (int k = 0; k < n; k++) {
|
|
const double z = half ? 1.0 - (k + 0.5) / n : 1.0 - (2.0 * k + 1.0) / n;
|
|
const double r = std::sqrt(std::max(0.0, 1.0 - z * z));
|
|
const double x = r * std::cos(golden * k), y = r * std::sin(golden * k);
|
|
const double s = std::sin(kappa), c1 = 1.0 - std::cos(kappa);
|
|
out.push_back({1 + c1 * (x * x - 1), -s * z + c1 * x * y, s * y + c1 * x * z,
|
|
s * z + c1 * x * y, 1 + c1 * (y * y - 1), -s * x + c1 * y * z,
|
|
-s * y + c1 * x * z, s * x + c1 * y * z, 1 + c1 * (z * z - 1)});
|
|
}
|
|
}
|
|
return out;
|
|
}
|
|
|
|
std::vector<gemmi::Mat33> CartesianPointGroup(const gemmi::SpaceGroup &sg, const gemmi::UnitCell &cell) {
|
|
std::vector<gemmi::Mat33> out;
|
|
for (const gemmi::Op &op : sg.operations().sym_ops) {
|
|
gemmi::Mat33 f;
|
|
for (int i = 0; i < 3; i++)
|
|
for (int j = 0; j < 3; j++)
|
|
f.a[i][j] = static_cast<double>(op.rot[i][j]) / gemmi::Op::DEN;
|
|
out.push_back(cell.orth.mat.multiply(f).multiply(cell.frac.mat));
|
|
}
|
|
return out;
|
|
}
|
|
|
|
std::vector<gemmi::Mat33> RotationAsu(const std::vector<gemmi::Mat33> &all,
|
|
const std::vector<gemmi::Mat33> &point_group) {
|
|
std::vector<gemmi::Mat33> out;
|
|
for (const gemmi::Mat33 &r : all) {
|
|
const double t = trace(r);
|
|
if (std::all_of(point_group.begin(), point_group.end(),
|
|
[&](const gemmi::Mat33 &s) { return t >= trace(s.multiply(r)) - 1e-9; }))
|
|
out.push_back(r);
|
|
}
|
|
return out;
|
|
}
|
|
|
|
double RotationDistanceDeg(const gemmi::Mat33 &a, const gemmi::Mat33 &b,
|
|
const std::vector<gemmi::Mat33> &point_group) {
|
|
double best = -1.0;
|
|
for (const gemmi::Mat33 &s : point_group)
|
|
best = std::max(best, trace(a.multiply(s.multiply(b).transpose())));
|
|
return std::acos(std::clamp((best - 1.0) / 2.0, -1.0, 1.0)) * 180.0 / PI;
|
|
}
|
|
|
|
// --- the molecular transform ---
|
|
|
|
MolecularTransform::MolecularTransform(const SearchModel &model, double d_min, size_t nthreads) {
|
|
// On a P1 box six times the model's radius: the transform of a body of radius r turns its phase
|
|
// by pi r / box per grid step, and trilinear interpolation reads it to a few percent at pi/6.
|
|
// Interpolating the molecular transform of one model in place of a Fourier summation per
|
|
// orientation, following Navaza (1994) Acta Cryst. A50, 157-163
|
|
box_ = std::max(6.0 * model.radius_A, 120.0);
|
|
gemmi::Structure st = model.st;
|
|
st.cell = gemmi::UnitCell(box_, box_, box_, 90, 90, 90);
|
|
st.spacegroup_hm = "P 1";
|
|
st.setup_cell_images();
|
|
gemmi::DensityCalculator<Table, float> dc;
|
|
dc.d_min = d_min;
|
|
dc.rate = 1.5;
|
|
dc.set_grid_cell_and_spacegroup(st);
|
|
dc.set_refmac_compatible_blur(st.models[0]);
|
|
PutModelDensityOnGrid(dc, st.models[0], {}, nthreads);
|
|
grid_ = MapToFPhi(dc.grid);
|
|
blur_ = dc.blur;
|
|
}
|
|
|
|
std::complex<double> MolecularTransform::At(const gemmi::Vec3 &s) const {
|
|
const double u[3] = {s.x * box_, s.y * box_, s.z * box_};
|
|
const int i0[3] = {static_cast<int>(std::floor(u[0])), static_cast<int>(std::floor(u[1])),
|
|
static_cast<int>(std::floor(u[2]))};
|
|
const double f[3] = {u[0] - i0[0], u[1] - i0[1], u[2] - i0[2]};
|
|
const auto get = [&](int i, int j, int l) {
|
|
bool conj = false;
|
|
if (l < 0) { // the half-l grid holds l >= 0; F(-h) = conj F(h)
|
|
i = -i; j = -j; l = -l;
|
|
conj = true;
|
|
}
|
|
i %= grid_.nu; if (i < 0) i += grid_.nu;
|
|
j %= grid_.nv; if (j < 0) j += grid_.nv;
|
|
const std::complex<float> v = grid_.data[i + static_cast<size_t>(grid_.nu) * (j + static_cast<size_t>(grid_.nv) * l)];
|
|
return conj ? std::conj(std::complex<double>(v)) : std::complex<double>(v);
|
|
};
|
|
std::complex<double> out = 0;
|
|
for (int dx = 0; dx < 2; dx++)
|
|
for (int dy = 0; dy < 2; dy++)
|
|
for (int dz = 0; dz < 2; dz++) {
|
|
const double w = (dx ? f[0] : 1 - f[0]) * (dy ? f[1] : 1 - f[1]) * (dz ? f[2] : 1 - f[2]);
|
|
out += w * get(i0[0] + dx, i0[1] + dy, i0[2] + dz);
|
|
}
|
|
return out * std::exp(blur_ * s.length_sq() / 4.0);
|
|
}
|
|
|
|
// --- the observations ---
|
|
|
|
SearchReflections MakeSearchReflections(const std::vector<MergedReflection> &merged, const gemmi::UnitCell &cell,
|
|
const gemmi::SpaceGroup &sg, double d_min, double d_max) {
|
|
const gemmi::GroupOps gops = sg.operations();
|
|
const gemmi::ReciprocalAsu asu(&sg);
|
|
struct Row { gemmi::Miller h; double i_eps; double s2; double mult; };
|
|
std::vector<Row> rows;
|
|
for (const MergedReflection &r : merged) {
|
|
if (!std::isfinite(r.I) || r.d < d_min || r.d > d_max)
|
|
continue;
|
|
gemmi::Miller h{{r.h, r.k, r.l}};
|
|
if (!asu.is_in(h))
|
|
h = asu.to_asu(h, gops).first;
|
|
if (gops.is_systematically_absent(h))
|
|
continue;
|
|
// The reflections the whole sphere holds for this one: its images under the point group and
|
|
// their Friedel mates, each counted once.
|
|
std::vector<gemmi::Miller> images;
|
|
for (const gemmi::Op &op : gops.sym_ops)
|
|
for (int sign : {1, -1}) {
|
|
gemmi::Miller k = rotated_index(op, h);
|
|
for (int &x : k)
|
|
x *= sign;
|
|
if (std::find(images.begin(), images.end(), k) == images.end())
|
|
images.push_back(k);
|
|
}
|
|
rows.push_back({h, r.I / gops.epsilon_factor_without_centering(h), cell.calculate_1_d2(h),
|
|
static_cast<double>(images.size())});
|
|
}
|
|
std::stable_sort(rows.begin(), rows.end(), [](const Row &a, const Row &b) { return a.s2 < b.s2; });
|
|
SearchReflections out;
|
|
const size_t n = rows.size();
|
|
out.bins = static_cast<int>(std::min<size_t>(SEARCH_BINS, std::max<size_t>(n / 100, 1)));
|
|
std::vector<double> sum(out.bins, 0.0);
|
|
std::vector<int> count(out.bins, 0);
|
|
for (size_t i = 0; i < n; i++) {
|
|
const int b = static_cast<int>(i * out.bins / n);
|
|
out.hkl.push_back(rows[i].h);
|
|
out.multiplicity.push_back(rows[i].mult);
|
|
out.bin.push_back(b);
|
|
sum[b] += rows[i].i_eps;
|
|
count[b]++;
|
|
}
|
|
for (size_t i = 0; i < n; i++) {
|
|
const double mean = sum[out.bin[i]] / count[out.bin[i]];
|
|
out.e2.push_back(mean > 0 ? rows[i].i_eps / mean : 0.0);
|
|
}
|
|
return out;
|
|
}
|
|
|
|
// --- the rotation function ---
|
|
|
|
std::vector<gemmi::Vec3> CopyVectors(const SearchReflections &refl, const gemmi::UnitCell &cell,
|
|
const gemmi::SpaceGroup &sg) {
|
|
const gemmi::GroupOps gops = sg.operations();
|
|
const size_t nops = gops.sym_ops.size();
|
|
const gemmi::Mat33 frac_t = cell.frac.mat.transpose();
|
|
std::vector<gemmi::Vec3> s(refl.hkl.size() * nops);
|
|
for (size_t i = 0; i < refl.hkl.size(); i++)
|
|
for (size_t j = 0; j < nops; j++)
|
|
s[i * nops + j] = frac_t.multiply(miller_vec(rotated_index(gops.sym_ops[j], refl.hkl[i])));
|
|
return s;
|
|
}
|
|
|
|
std::vector<double> RotationFunction(const MolecularTransform &ft, const SearchReflections &refl,
|
|
const gemmi::UnitCell &cell, const gemmi::SpaceGroup &sg,
|
|
const std::vector<gemmi::Mat33> &rotations, size_t nthreads) {
|
|
const size_t n = refl.hkl.size();
|
|
const std::vector<gemmi::Vec3> s = CopyVectors(refl, cell, sg);
|
|
const size_t nops = s.size() / n;
|
|
double w_mean = 0;
|
|
for (double e2 : refl.e2)
|
|
w_mean += e2;
|
|
w_mean /= static_cast<double>(n);
|
|
double w_ss = 0;
|
|
for (double e2 : refl.e2)
|
|
w_ss += (e2 - w_mean) * (e2 - w_mean);
|
|
|
|
std::vector<double> out(rotations.size(), 0.0);
|
|
ParallelFor(static_cast<int>(rotations.size()), nthreads, [&](int r) {
|
|
// The model turned by R has F_R(s) = F_model(R^T s).
|
|
const gemmi::Mat33 rt = rotations[r].transpose();
|
|
std::vector<double> ic(n, 0.0), bin_sum(refl.bins, 0.0);
|
|
std::vector<int> bin_n(refl.bins, 0);
|
|
for (size_t i = 0; i < n; i++) {
|
|
for (size_t j = 0; j < nops; j++)
|
|
ic[i] += std::norm(ft.At(rt.multiply(s[i * nops + j])));
|
|
bin_sum[refl.bin[i]] += ic[i];
|
|
bin_n[refl.bin[i]]++;
|
|
}
|
|
double x_sum = 0, x_ss = 0, xy = 0;
|
|
for (size_t i = 0; i < n; i++) {
|
|
const double x = ic[i] / (bin_sum[refl.bin[i]] / bin_n[refl.bin[i]]);
|
|
x_sum += x;
|
|
x_ss += x * x;
|
|
xy += x * (refl.e2[i] - w_mean);
|
|
}
|
|
const double sxx = x_ss - x_sum * x_sum / static_cast<double>(n);
|
|
out[r] = sxx > 0 && w_ss > 0 ? xy / std::sqrt(sxx * w_ss) : 0.0;
|
|
});
|
|
return out;
|
|
}
|
|
|
|
// --- the translation function ---
|
|
//
|
|
// The full-symmetry translation function as one Fourier synthesis, following Crowther & Blow (1967)
|
|
// Acta Cryst. 23, 544-548: with the model at t, copy j adds G_j(h) exp(2 pi i (h R_j).t) exp(2 pi i h.t_j)
|
|
// to F(h), so |F(h)|^2 summed against E^2 - 1 over the sphere is, for each pair of copies j != k, a
|
|
// Fourier series in t with coefficient (E^2 - 1) g_j conj(g_k), g_j = G_j(h) exp(2 pi i h.t_j), at the
|
|
// index h R_j - h R_k. Every pair's terms go on one grid, and one FFT gives the function at every t.
|
|
// The pairs j = k are the rotation function's, constant in t.
|
|
|
|
TranslationSetup MakeTranslationSetup(const SearchReflections &refl, const gemmi::UnitCell &cell,
|
|
const gemmi::SpaceGroup &sg) {
|
|
const gemmi::GroupOps gops = sg.operations();
|
|
const int nops = static_cast<int>(gops.sym_ops.size());
|
|
const gemmi::Mat33 frac_t = cell.frac.mat.transpose();
|
|
TranslationSetup out;
|
|
out.ops = nops;
|
|
out.bins = refl.bins;
|
|
for (int j = 0; j < nops; j++)
|
|
for (int k = 0; k < nops; k++)
|
|
if (j != k) {
|
|
out.pair_j.push_back(j);
|
|
out.pair_k.push_back(k);
|
|
}
|
|
std::vector<gemmi::Miller> rotated; // terms x ops
|
|
for (size_t i = 0; i < refl.hkl.size(); i++) {
|
|
const gemmi::Miller &h = refl.hkl[i];
|
|
if (gops.is_systematically_absent(h))
|
|
continue;
|
|
for (const gemmi::Op &op : gops.sym_ops) {
|
|
rotated.push_back(rotated_index(op, h));
|
|
out.s.push_back(frac_t.multiply(miller_vec(rotated.back())));
|
|
const double ht = (h[0] * op.tran[0] + h[1] * op.tran[1] + h[2] * op.tran[2])
|
|
/ static_cast<double>(gemmi::Op::DEN);
|
|
out.phase.push_back(std::polar(1.0, 2.0 * PI * ht));
|
|
}
|
|
out.weight.push_back(refl.multiplicity[i] * (refl.e2[i] - 1.0));
|
|
out.bin.push_back(refl.bin[i]);
|
|
}
|
|
int max_m[3] = {0, 0, 0};
|
|
for (size_t t = 0; t < out.Terms(); t++)
|
|
for (size_t p = 0; p < out.pair_j.size(); p++)
|
|
for (int a = 0; a < 3; a++)
|
|
max_m[a] = std::max(max_m[a], std::abs(rotated[t * nops + out.pair_j[p]][a]
|
|
- rotated[t * nops + out.pair_k[p]][a]));
|
|
out.nu = good_even_size(2 * max_m[0] + 2);
|
|
out.nv = good_even_size(2 * max_m[1] + 2);
|
|
out.nw = good_even_size(2 * max_m[2] + 2);
|
|
for (size_t t = 0; t < out.Terms(); t++)
|
|
for (size_t p = 0; p < out.pair_j.size(); p++) {
|
|
const gemmi::Miller &kj = rotated[t * nops + out.pair_j[p]], &kk = rotated[t * nops + out.pair_k[p]];
|
|
const int l = kj[2] - kk[2];
|
|
out.target_u.push_back(l < 0 ? -1 : ((kj[0] - kk[0]) % out.nu + out.nu) % out.nu);
|
|
out.target_v.push_back(((kj[1] - kk[1]) % out.nv + out.nv) % out.nv);
|
|
out.target_l.push_back(l);
|
|
}
|
|
return out;
|
|
}
|
|
|
|
TranslationPeak TranslationFunction(const MolecularTransform &ft, const TranslationSetup &setup,
|
|
const gemmi::Mat33 &rotation) {
|
|
TranslationPeak out;
|
|
const size_t terms = setup.Terms(), nops = setup.ops, npairs = setup.pair_j.size();
|
|
if (nops < 2 || terms == 0)
|
|
return out; // P1: every position is the same
|
|
const gemmi::Mat33 rt = rotation.transpose();
|
|
std::vector<std::complex<double>> g(terms * nops);
|
|
std::vector<double> bin_sum(setup.bins, 0.0);
|
|
std::vector<int> bin_n(setup.bins, 0);
|
|
for (size_t t = 0; t < terms; t++) {
|
|
double sum = 0;
|
|
for (size_t j = 0; j < nops; j++) {
|
|
g[t * nops + j] = ft.At(rt.multiply(setup.s[t * nops + j])) * setup.phase[t * nops + j];
|
|
sum += std::norm(g[t * nops + j]);
|
|
}
|
|
bin_sum[setup.bin[t]] += sum;
|
|
bin_n[setup.bin[t]]++;
|
|
}
|
|
const int nu = setup.nu, nv = setup.nv, nwh = setup.nw / 2 + 1;
|
|
std::vector<std::complex<double>> c(static_cast<size_t>(nu) * nv * nwh, 0.0);
|
|
for (size_t t = 0; t < terms; t++) {
|
|
const double w = setup.weight[t] / (bin_sum[setup.bin[t]] / bin_n[setup.bin[t]]);
|
|
for (size_t p = 0; p < npairs; p++) {
|
|
const size_t e = t * npairs + p;
|
|
if (setup.target_u[e] < 0)
|
|
continue;
|
|
c[setup.target_u[e] + static_cast<size_t>(nu) * (setup.target_v[e] + static_cast<size_t>(nv) * setup.target_l[e])]
|
|
+= w * g[t * nops + setup.pair_j[p]] * std::conj(g[t * nops + setup.pair_k[p]]);
|
|
}
|
|
}
|
|
// MapFromFPhi sums F exp(-2 pi i m.x): with F = conj(C) that is the conjugate of the series, which
|
|
// is real.
|
|
gemmi::FPhiGrid<float> hkl;
|
|
hkl.unit_cell = ft.Grid().unit_cell;
|
|
hkl.spacegroup = &gemmi::get_spacegroup_p1();
|
|
hkl.axis_order = gemmi::AxisOrder::XYZ;
|
|
hkl.half_l = true;
|
|
hkl.set_size_without_checking(nu, nv, nwh);
|
|
for (size_t i = 0; i < c.size(); i++)
|
|
hkl.data[i] = std::complex<float>(std::conj(c[i]));
|
|
const gemmi::Grid<float> map = MapFromFPhi(hkl);
|
|
double sum = 0, sum2 = 0;
|
|
size_t best = 0;
|
|
for (size_t i = 0; i < map.data.size(); i++) {
|
|
sum += map.data[i];
|
|
sum2 += static_cast<double>(map.data[i]) * map.data[i];
|
|
if (map.data[i] > map.data[best])
|
|
best = i;
|
|
}
|
|
const double count = static_cast<double>(map.data.size());
|
|
const double mean = sum / count, sd = std::sqrt(std::max(0.0, sum2 / count - mean * mean));
|
|
out.z = sd > 0 ? (map.data[best] - mean) / sd : 0.0;
|
|
const size_t u = best % map.nu, v = (best / map.nu) % map.nv, w = best / (static_cast<size_t>(map.nu) * map.nv);
|
|
out.t = gemmi::Fractional(static_cast<double>(u) / map.nu, static_cast<double>(v) / map.nv,
|
|
static_cast<double>(w) / map.nw);
|
|
return out;
|
|
}
|
|
|
|
// --- placements ---
|
|
|
|
gemmi::Structure PlaceSearchModel(const SearchModel &model, const gemmi::Mat33 &rotation, const gemmi::Fractional &t,
|
|
const gemmi::UnitCell &cell, const gemmi::SpaceGroup &sg) {
|
|
gemmi::Structure st = model.st;
|
|
const gemmi::Position shift = cell.orthogonalize(t);
|
|
std::vector<gemmi::Position> pos = ModelPositions(st.models[0]);
|
|
for (gemmi::Position &p : pos)
|
|
p = gemmi::Position(rotation.multiply(p) + shift);
|
|
SetModelPositions(st.models[0], pos);
|
|
st.cell = cell;
|
|
st.spacegroup_hm = sg.xhm();
|
|
st.setup_cell_images();
|
|
return st;
|
|
}
|
|
|
|
double ClashFraction(const gemmi::Structure &placed) {
|
|
const gemmi::UnitCell &cell = placed.cell;
|
|
const gemmi::SpaceGroup *sg = placed.find_spacegroup();
|
|
std::vector<gemmi::Fractional> ca;
|
|
for (const gemmi::Chain &ch : placed.models[0].chains)
|
|
for (const gemmi::Residue &r : ch.residues)
|
|
for (const gemmi::Atom &a : r.atoms)
|
|
if (a.name == "CA")
|
|
ca.push_back(cell.fractionalize(a.pos));
|
|
if (ca.empty() || sg == nullptr)
|
|
return 0.0;
|
|
gemmi::Fractional c0;
|
|
for (const gemmi::Fractional &f : ca)
|
|
c0 = c0 + f;
|
|
c0 = gemmi::Fractional(c0 * (1.0 / static_cast<double>(ca.size())));
|
|
double radius = 0;
|
|
for (const gemmi::Fractional &f : ca)
|
|
radius = std::max(radius, cell.orthogonalize_difference(f - c0).length());
|
|
constexpr double CLASH_A = 3.0;
|
|
std::vector<char> clash(ca.size(), 0);
|
|
for (const gemmi::Op &op : sg->operations().all_ops_sorted()) {
|
|
std::vector<gemmi::Fractional> mate;
|
|
for (const gemmi::Fractional &f : ca) {
|
|
const std::array<double, 3> x = op.apply_to_xyz({{f.x, f.y, f.z}});
|
|
mate.push_back(gemmi::Fractional(x[0], x[1], x[2]));
|
|
}
|
|
gemmi::Fractional cm;
|
|
for (const gemmi::Fractional &f : mate)
|
|
cm = cm + f;
|
|
cm = gemmi::Fractional(cm * (1.0 / static_cast<double>(mate.size())));
|
|
const gemmi::Fractional nearest(std::round(c0.x - cm.x), std::round(c0.y - cm.y), std::round(c0.z - cm.z));
|
|
for (int dx = -1; dx <= 1; dx++)
|
|
for (int dy = -1; dy <= 1; dy++)
|
|
for (int dz = -1; dz <= 1; dz++) {
|
|
const gemmi::Fractional shift(nearest.x + dx, nearest.y + dy, nearest.z + dz);
|
|
if (op == gemmi::Op::identity() && shift.x == 0 && shift.y == 0 && shift.z == 0)
|
|
continue;
|
|
if (cell.orthogonalize_difference(cm + shift - c0).length() > 2 * radius + CLASH_A)
|
|
continue;
|
|
for (size_t a = 0; a < ca.size(); a++) {
|
|
if (clash[a])
|
|
continue;
|
|
for (const gemmi::Fractional &m : mate)
|
|
if (cell.orthogonalize_difference(m + shift - ca[a]).length_sq() < CLASH_A * CLASH_A) {
|
|
clash[a] = 1;
|
|
break;
|
|
}
|
|
}
|
|
}
|
|
}
|
|
return static_cast<double>(std::count(clash.begin(), clash.end(), 1)) / static_cast<double>(ca.size());
|
|
}
|
|
|
|
std::vector<gemmi::SpaceGroup> SameRotationGroups(const gemmi::SpaceGroup &sg) {
|
|
const gemmi::GroupOps ops = sg.operations();
|
|
std::vector<gemmi::SpaceGroup> out{sg};
|
|
for (const gemmi::SpaceGroup &g : gemmi::spacegroup_tables::main) {
|
|
if (g.number == sg.number && g.xhm() == sg.xhm())
|
|
continue;
|
|
const gemmi::GroupOps gops = g.operations();
|
|
if (!same_rotations_and_centring(ops, gops) || gemmi::find_spacegroup_by_ops(gops) != &g)
|
|
continue;
|
|
out.push_back(g);
|
|
}
|
|
return out;
|
|
}
|
|
|
|
// --- the search and the decision ---
|
|
|
|
MolecularReplacementResult RunMolecularReplacement(const std::string &model_path, const std::vector<MRMerge> &merges,
|
|
Logger &logger, size_t nthreads) {
|
|
MolecularReplacementResult result;
|
|
result.model_path = model_path;
|
|
auto t0 = std::chrono::steady_clock::now();
|
|
const SearchModel model = PrepareSearchModel(model_path);
|
|
result.residues_read = model.residues_read;
|
|
result.residues_kept = model.residues_kept;
|
|
result.mass_da = model.mass_da;
|
|
if (!model.failure_reason.empty()) {
|
|
result.failure_reason = model.failure_reason;
|
|
return result;
|
|
}
|
|
if (merges.empty() || merges[0].merged == nullptr) {
|
|
result.failure_reason = "no merge to search";
|
|
return result;
|
|
}
|
|
double data_d_min = 1e9;
|
|
for (const MergedReflection &r : *merges[0].merged)
|
|
if (r.d > 0)
|
|
data_d_min = std::min<double>(data_d_min, r.d);
|
|
result.d_min_search = std::max(SEARCH_D_MIN, data_d_min);
|
|
result.d_max_search = SEARCH_D_MAX;
|
|
result.d_min_score = std::max(SCORE_D_MIN, data_d_min);
|
|
result.t_model = seconds_since(t0);
|
|
logger.Info("Model prior: {} of {} residues kept at pLDDT >= 70 ({:.1f} kDa, radius {:.1f} A)",
|
|
model.residues_kept, model.residues_read, model.mass_da / 1000.0, model.radius_A);
|
|
|
|
t0 = std::chrono::steady_clock::now();
|
|
const MolecularTransform ft(model, result.d_min_search, nthreads);
|
|
#ifdef JFJOCH_USE_CUDA
|
|
// The rotation and translation functions on the GPU where there is one; the rest of the search is
|
|
// the same either way.
|
|
std::unique_ptr<MolecularReplacementGPU> gpu;
|
|
if (get_gpu_count() > 0) {
|
|
try {
|
|
gpu = std::make_unique<MolecularReplacementGPU>(ft);
|
|
} catch (const JFJochException &e) {
|
|
result.failure_reason = std::string("GPU: ") + e.what();
|
|
return result;
|
|
}
|
|
}
|
|
result.gpu_search = gpu != nullptr;
|
|
#endif
|
|
result.t_transform = seconds_since(t0);
|
|
const std::vector<gemmi::Mat33> sphere = UniformRotations(ROTATION_STEP_DEG);
|
|
|
|
std::vector<gemmi::Mat33> orientations; // of each candidate's placement, before the rigid body
|
|
// One merge: the rotation function over its point group, then for each of its groups the
|
|
// translation function and the best placements through packing, the rigid body and R-free.
|
|
const auto search_merge = [&](size_t m) {
|
|
const MRMerge &merge = merges[m];
|
|
const gemmi::UnitCell cell(merge.cell);
|
|
const double d_min = result.d_min_score;
|
|
// --- rotation ---
|
|
t0 = std::chrono::steady_clock::now();
|
|
const SearchReflections refl = MakeSearchReflections(*merge.merged, cell, merge.space_group,
|
|
result.d_min_search, result.d_max_search);
|
|
const std::vector<gemmi::Mat33> pg = CartesianPointGroup(merge.space_group, cell);
|
|
const std::vector<gemmi::Mat33> rotations = RotationAsu(sphere, pg);
|
|
#ifdef JFJOCH_USE_CUDA
|
|
const std::vector<double> rf = gpu ? gpu->RotationFunction(refl, cell, merge.space_group, rotations)
|
|
: RotationFunction(ft, refl, cell, merge.space_group, rotations, nthreads);
|
|
#else
|
|
const std::vector<double> rf = RotationFunction(ft, refl, cell, merge.space_group, rotations, nthreads);
|
|
#endif
|
|
double rf_mean = 0, rf_sd = 0;
|
|
for (double x : rf)
|
|
rf_mean += x;
|
|
rf_mean /= static_cast<double>(rf.size());
|
|
for (double x : rf)
|
|
rf_sd += (x - rf_mean) * (x - rf_mean);
|
|
rf_sd = std::sqrt(rf_sd / static_cast<double>(rf.size()));
|
|
// The highest orientations, one per peak: a rotation within two steps of one already taken
|
|
// (in any of its symmetry classes) belongs to that one's peak.
|
|
std::vector<size_t> order(rf.size());
|
|
std::iota(order.begin(), order.end(), 0);
|
|
std::stable_sort(order.begin(), order.end(), [&](size_t a, size_t b) { return rf[a] > rf[b]; });
|
|
std::vector<size_t> peaks;
|
|
for (size_t i : order) {
|
|
if (std::none_of(peaks.begin(), peaks.end(), [&](size_t p) {
|
|
return RotationDistanceDeg(rotations[i], rotations[p], pg) < 2 * ROTATION_STEP_DEG;
|
|
}))
|
|
peaks.push_back(i);
|
|
if (static_cast<int>(peaks.size()) == TRANSLATION_ROTATIONS)
|
|
break;
|
|
}
|
|
result.t_rotation += seconds_since(t0);
|
|
logger.Info("Model prior: {} in {}: {} reflections {:.1f}-{:.1f} A, {} orientations, best RF Z {:.1f}",
|
|
merge.name, merge.space_group.xhm(), refl.hkl.size(), result.d_max_search, result.d_min_search,
|
|
rotations.size(), rf_sd > 0 ? (rf[peaks.front()] - rf_mean) / rf_sd : 0.0);
|
|
|
|
// --- translation, for every group and every peak orientation ---
|
|
t0 = std::chrono::steady_clock::now();
|
|
const std::vector<gemmi::SpaceGroup> groups = SameRotationGroups(merge.space_group);
|
|
std::vector<gemmi::Mat33> peak_rotations;
|
|
for (size_t p : peaks)
|
|
peak_rotations.push_back(rotations[p]);
|
|
std::vector<TranslationPeak> tf_all;
|
|
for (const gemmi::SpaceGroup &sg : groups) {
|
|
const TranslationSetup setup = MakeTranslationSetup(refl, cell, sg);
|
|
std::vector<TranslationPeak> tf(peaks.size());
|
|
#ifdef JFJOCH_USE_CUDA
|
|
if (gpu)
|
|
tf = gpu->TranslationFunction(setup, peak_rotations);
|
|
else
|
|
#endif
|
|
ParallelFor(static_cast<int>(peaks.size()), nthreads, [&](int i) {
|
|
tf[i] = TranslationFunction(ft, setup, peak_rotations[i]);
|
|
});
|
|
tf_all.insert(tf_all.end(), tf.begin(), tf.end());
|
|
}
|
|
result.t_translation += seconds_since(t0);
|
|
|
|
for (size_t g = 0; g < groups.size(); g++) {
|
|
const gemmi::SpaceGroup &sg = groups[g];
|
|
MRCandidate cand;
|
|
cand.merge = static_cast<int>(m);
|
|
cand.space_group = sg;
|
|
const gemmi::GroupOps gops = sg.operations();
|
|
cand.vm = cell.volume / static_cast<double>(gops.order()) / model.mass_da;
|
|
cand.copies_likely = cand.vm >= VM_TWO_COPIES ? 2 : 1;
|
|
const TranslationPeak *tf = &tf_all[g * peaks.size()];
|
|
std::vector<size_t> by_tf(peaks.size());
|
|
std::iota(by_tf.begin(), by_tf.end(), 0);
|
|
std::stable_sort(by_tf.begin(), by_tf.end(), [&](size_t a, size_t b) { return tf[a].z > tf[b].z; });
|
|
|
|
// --- the best few through packing, the rigid body and R-free ---
|
|
t0 = std::chrono::steady_clock::now();
|
|
RigidBodyEngines engines;
|
|
bool have = false;
|
|
gemmi::Mat33 orientation;
|
|
// Where one copy cannot be the content of the cell - too big for it, or small enough for two -
|
|
// the group is not decided on here, and only its best translation-function placement is
|
|
// checked for packing.
|
|
const bool one_copy = cand.vm >= VM_MIN && cand.copies_likely == 1;
|
|
for (int k = 0; k < std::min<int>(one_copy ? RESCORED_PER_GROUP : 1, static_cast<int>(by_tf.size())); k++) {
|
|
const size_t i = by_tf[k];
|
|
auto placed = std::make_shared<gemmi::Structure>(
|
|
PlaceSearchModel(model, rotations[peaks[i]], tf[i].t, cell, sg));
|
|
// A placement clashing with its own mates over twice the limit is not refined: the rigid
|
|
// body moves a search placement by a few degrees and a fraction of an angstrom, and the
|
|
// clash fraction moves by a percent or two with it.
|
|
double clash = ClashFraction(*placed);
|
|
PlacementScore score{NAN, NAN};
|
|
if (one_copy && clash <= 2 * CLASH_MAX) {
|
|
if (engines.get() == nullptr)
|
|
engines = make_engines(*placed, sg, *merge.merged, d_min, 1, logger);
|
|
score = refine_placement(*placed, sg, *merge.merged, d_min, engines.get(), nthreads);
|
|
clash = ClashFraction(*placed);
|
|
}
|
|
// The refined placement with the lowest R-free; the best translation-function one where
|
|
// none was refined.
|
|
if (!have || (std::isfinite(score.r_free) && !(cand.r_free <= score.r_free))) {
|
|
have = true;
|
|
cand.rf_z = rf_sd > 0 ? (rf[peaks[i]] - rf_mean) / rf_sd : 0.0;
|
|
cand.tf_z = tf[i].z;
|
|
cand.clash_fraction = clash;
|
|
cand.r_work = score.r_work;
|
|
cand.r_free = score.r_free;
|
|
cand.placed = placed;
|
|
orientation = rotations[peaks[i]];
|
|
}
|
|
logger.Info("Model prior: {:<12} RF Z {:5.1f} TF Z {:5.1f} clash {:4.1f}% R-work {:.3f} R-free {:.3f}",
|
|
sg.xhm(), rf_sd > 0 ? (rf[peaks[i]] - rf_mean) / rf_sd : 0.0, tf[i].z, 100 * clash,
|
|
score.r_work, score.r_free);
|
|
}
|
|
result.t_rescore += seconds_since(t0);
|
|
|
|
if (cand.vm < VM_MIN)
|
|
cand.verdict = "MATTHEWS";
|
|
else if (cand.copies_likely > 1)
|
|
cand.verdict = "MULTI_COPY";
|
|
else if (cand.clash_fraction > CLASH_MAX)
|
|
cand.verdict = "CLASH";
|
|
else if (!(cand.tf_z >= TF_Z_PLACED))
|
|
cand.verdict = "NOT_PLACED";
|
|
else
|
|
cand.verdict = "PLACED";
|
|
orientations.push_back(orientation);
|
|
result.candidates.push_back(std::move(cand));
|
|
}
|
|
};
|
|
|
|
// --- the decision ---
|
|
// Within one merge the candidates are scored on the same reflections, so their R-free values can
|
|
// be compared directly: the placed candidate with the lowest R-free is chosen where it leads every
|
|
// other candidate of that merge that packs by R_FREE_MARGIN.
|
|
// The null is built for the candidate the choice would fall on, and only for it: a placed candidate
|
|
// that does not beat its own null is set aside, and the choice falls on the next.
|
|
const auto choose_in = [&](int merge) -> int {
|
|
int best = -1;
|
|
while (true) {
|
|
best = -1;
|
|
for (size_t i = 0; i < result.candidates.size(); i++) {
|
|
const MRCandidate &c = result.candidates[i];
|
|
if (c.merge == merge && c.verdict == "PLACED"
|
|
&& (best < 0 || c.r_free < result.candidates[best].r_free))
|
|
best = static_cast<int>(i);
|
|
}
|
|
if (best < 0)
|
|
return -1;
|
|
MRCandidate &c = result.candidates[best];
|
|
const auto t_null = std::chrono::steady_clock::now();
|
|
RigidBodyEngines engines = make_engines(*c.placed, c.space_group, *merges[merge].merged,
|
|
result.d_min_score, NULL_REPLICATES, logger);
|
|
c.null_sigma = null_sigma(*c.placed, orientations[best], c.space_group, *merges[merge].merged,
|
|
result.d_min_score, engines.get(), nthreads);
|
|
result.t_null += seconds_since(t_null);
|
|
if (c.null_sigma >= NULL_SIGMA_MIN)
|
|
break;
|
|
c.verdict = "NULL";
|
|
}
|
|
for (size_t i = 0; i < result.candidates.size(); i++) {
|
|
const MRCandidate &c = result.candidates[i];
|
|
if (static_cast<int>(i) == best || c.merge != merge || c.clash_fraction > CLASH_MAX)
|
|
continue;
|
|
if (!(c.r_free - result.candidates[best].r_free >= R_FREE_MARGIN)) {
|
|
result.decision = fmt::format("UNDECIDED: {} and {} within {:.2f} in R-free",
|
|
result.candidates[best].space_group.xhm(), c.space_group.xhm(),
|
|
R_FREE_MARGIN);
|
|
return -2;
|
|
}
|
|
}
|
|
return best;
|
|
};
|
|
// A merge whose every group the model cannot be in at all - one copy does not fit the cell, or
|
|
// every placement clashes with its own symmetry mates.
|
|
const auto cannot_hold = [&](int merge) {
|
|
bool any = false;
|
|
for (const MRCandidate &c : result.candidates)
|
|
if (c.merge == merge) {
|
|
any = true;
|
|
if (c.verdict != "MATTHEWS" && c.verdict != "CLASH")
|
|
return false;
|
|
}
|
|
return any;
|
|
};
|
|
// The twin hypothesis' merge is searched only where it can decide something: where the answer's
|
|
// merge cannot hold the model in any of its groups.
|
|
search_merge(0);
|
|
const int answer = choose_in(0);
|
|
if (answer >= 0) {
|
|
result.chosen = answer;
|
|
} else if (answer == -1 && merges.size() > 1 && cannot_hold(0)) {
|
|
search_merge(1);
|
|
const int twin = choose_in(1);
|
|
if (twin >= 0)
|
|
result.chosen = twin;
|
|
else if (twin == -1)
|
|
result.decision = "NOT_PLACED: no group of either merge holds a placed model";
|
|
} else if (answer == -1) {
|
|
result.decision = "NOT_PLACED: no group of the answer's merge holds a placed model";
|
|
}
|
|
if (result.chosen >= 0) {
|
|
const MRCandidate &c = result.candidates[result.chosen];
|
|
const gemmi::SpaceGroup &data = merges[0].space_group;
|
|
if (c.merge == 0 && c.space_group.xhm() == data.xhm())
|
|
result.decision = "AGREES";
|
|
else if (c.merge == 0 && enantiomorphs(data, c.space_group))
|
|
result.decision = "ENANTIOMORPH";
|
|
else if (c.merge == 0)
|
|
result.decision = "SPACE_GROUP";
|
|
else
|
|
result.decision = "TWIN_SUBGROUP";
|
|
}
|
|
result.ok = true;
|
|
logger.Info("Model prior: {} (model {:.1f} s, transform {:.2f} s, rotation {:.2f} s, translation {:.2f} s, "
|
|
"rescoring {:.2f} s, null {:.2f} s)",
|
|
result.chosen >= 0 ? result.decision + " - " + result.candidates[result.chosen].space_group.xhm()
|
|
: result.decision,
|
|
result.t_model, result.t_transform, result.t_rotation, result.t_translation, result.t_rescore,
|
|
result.t_null);
|
|
return result;
|
|
}
|