/* * pinkindexer.c * * Interface to PinkIndexer * * Copyright © 2017-2019 Deutsches Elektronen-Synchrotron DESY, * a research centre of the Helmholtz Association. * * Authors: * 2017-2019 Yaroslav Gevorkov * * This file is part of CrystFEL. * * CrystFEL is free software: you can redistribute it and/or modify * it under the terms of the GNU General Public License as published by * the Free Software Foundation, either version 3 of the License, or * (at your option) any later version. * * CrystFEL is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with CrystFEL. If not, see . * */ #include "pinkindexer.h" #ifdef HAVE_PINKINDEXER #include #include "utils.h" #include "cell-utils.h" #include "peaks.h" #include "pinkIndexer/adaptions/crystfel/Lattice.h" #include "pinkIndexer/adaptions/crystfel/ExperimentSettings.h" #include "pinkIndexer/adaptions/crystfel/PinkIndexer.h" #define MAX_MULTI_LATTICE_COUNT 8 struct pinkIndexer_private_data { PinkIndexer *pinkIndexer; reciprocalPeaks_1_per_A_t reciprocalPeaks_1_per_A; float *intensities; IndexingMethod indm; UnitCell *cellTemplate; int threadCount; int multi; int min_peaks; int no_check_indexed; IntegerMatrix *centeringTransformation; LatticeTransform_t latticeReductionTransform; }; //static void reduceCell(UnitCell* cell, LatticeTransform_t* appliedReductionTransform); //static void restoreCell(UnitCell *cell, LatticeTransform_t* appliedReductionTransform); static void reduceReciprocalCell(UnitCell* cell, LatticeTransform_t* appliedReductionTransform); static void restoreReciprocalCell(UnitCell *cell, LatticeTransform_t* appliedReductionTransform); static void makeRightHanded(UnitCell* cell); static void update_detector(struct detector *det, double xoffs, double yoffs); int run_pinkIndexer(struct image *image, void *ipriv) { struct pinkIndexer_private_data* pinkIndexer_private_data = (struct pinkIndexer_private_data*) ipriv; reciprocalPeaks_1_per_A_t* reciprocalPeaks_1_per_A = &(pinkIndexer_private_data->reciprocalPeaks_1_per_A); float *intensities = pinkIndexer_private_data->intensities; int peakCountMax = image_feature_count(image->features); if (peakCountMax < 5) { int goodLatticesCount = 0; return goodLatticesCount; } reciprocalPeaks_1_per_A->peakCount = 0; for (int i = 0; i < peakCountMax && i < MAX_PEAK_COUNT_FOR_INDEXER; i++) { struct imagefeature *f; f = image_get_feature(image->features, i); if (f == NULL) { continue; } reciprocalPeaks_1_per_A->coordinates_x[reciprocalPeaks_1_per_A->peakCount] = f->rz * 1e-10; reciprocalPeaks_1_per_A->coordinates_y[reciprocalPeaks_1_per_A->peakCount] = f->rx * 1e-10; reciprocalPeaks_1_per_A->coordinates_z[reciprocalPeaks_1_per_A->peakCount] = f->ry * 1e-10; intensities[reciprocalPeaks_1_per_A->peakCount] = (float) (f->intensity); reciprocalPeaks_1_per_A->peakCount++; } int indexed = 0; Lattice_t indexedLattice[MAX_MULTI_LATTICE_COUNT]; float center_shift[MAX_MULTI_LATTICE_COUNT][2]; float maxRefinementDisbalance = 0.4; do { int peakCount = reciprocalPeaks_1_per_A->peakCount; int matchedPeaksCount = PinkIndexer_indexPattern(pinkIndexer_private_data->pinkIndexer, &(indexedLattice[indexed]), center_shift[indexed], reciprocalPeaks_1_per_A, intensities, maxRefinementDisbalance, pinkIndexer_private_data->threadCount); if ((matchedPeaksCount >= 25 && matchedPeaksCount >= peakCount * 0.30) || matchedPeaksCount >= peakCount * 0.4 || matchedPeaksCount >= 70 || pinkIndexer_private_data->no_check_indexed == 1) { UnitCell *uc; uc = cell_new(); Lattice_t *l = &(indexedLattice[indexed]); cell_set_reciprocal(uc, l->ay * 1e10, l->az * 1e10, l->ax * 1e10, l->by * 1e10, l->bz * 1e10, l->bx * 1e10, l->cy * 1e10, l->cz * 1e10, l->cx * 1e10); restoreReciprocalCell(uc, &pinkIndexer_private_data->latticeReductionTransform); UnitCell *new_cell_trans = cell_transform_intmat(uc, pinkIndexer_private_data->centeringTransformation); cell_free(uc); uc = new_cell_trans; cell_set_lattice_type(new_cell_trans, cell_get_lattice_type(pinkIndexer_private_data->cellTemplate)); cell_set_centering(new_cell_trans, cell_get_centering(pinkIndexer_private_data->cellTemplate)); cell_set_unique_axis(new_cell_trans, cell_get_unique_axis(pinkIndexer_private_data->cellTemplate)); if (validate_cell(uc)) { ERROR("pinkIndexer: problem with returned cell!\n"); } Crystal * cr = crystal_new(); if (cr == NULL) { ERROR("Failed to allocate crystal.\n"); return 0; } crystal_set_cell(cr, uc); crystal_set_det_shift(cr, center_shift[indexed][0], center_shift[indexed][1]); update_detector(image->det, center_shift[indexed][0], center_shift[indexed][1]); image_add_crystal(image, cr); indexed++; } else { break; } } while (pinkIndexer_private_data->multi && indexed <= MAX_MULTI_LATTICE_COUNT && reciprocalPeaks_1_per_A->peakCount >= pinkIndexer_private_data->min_peaks); return indexed; } void *pinkIndexer_prepare(IndexingMethod *indm, UnitCell *cell, struct pinkIndexer_options *pinkIndexer_opts, struct detector *det, struct beam_params *beam) { if ( beam->photon_energy_from != NULL ) { ERROR("For pinkIndexer, the photon_energy must be defined as a " "constant in the geometry file\n"); return NULL; } if ( (det->panels[0].clen_from != NULL) && pinkIndexer_opts->refinement_type == REFINEMENT_TYPE_firstFixedThenVariableLatticeParametersCenterAdjustmentMultiSeed) { ERROR("Using center refinement makes it necessary to have the detector distance fixed in the geometry file!"); } struct pinkIndexer_private_data* pinkIndexer_private_data = malloc(sizeof(struct pinkIndexer_private_data)); allocReciprocalPeaks(&(pinkIndexer_private_data->reciprocalPeaks_1_per_A)); pinkIndexer_private_data->intensities = malloc(MAX_PEAK_COUNT_FOR_INDEXER * sizeof(float)); pinkIndexer_private_data->indm = *indm; pinkIndexer_private_data->cellTemplate = cell; pinkIndexer_private_data->threadCount = pinkIndexer_opts->thread_count; pinkIndexer_private_data->multi = pinkIndexer_opts->multi; pinkIndexer_private_data->min_peaks = pinkIndexer_opts->min_peaks; pinkIndexer_private_data->no_check_indexed = pinkIndexer_opts->no_check_indexed; UnitCell* primitiveCell = uncenter_cell(cell, &pinkIndexer_private_data->centeringTransformation, NULL); //reduceCell(primitiveCell, &pinkIndexer_private_data->latticeReductionTransform); reduceReciprocalCell(primitiveCell, &pinkIndexer_private_data->latticeReductionTransform); double asx, asy, asz, bsx, bsy, bsz, csx, csy, csz; int ret = cell_get_reciprocal(primitiveCell, &asx, &asy, &asz, &bsx, &bsy, &bsz, &csx, &csy, &csz); if (ret != 0) { ERROR("cell_get_reciprocal did not finish properly!"); } Lattice_t lattice = { .ax = asz * 1e-10, .ay = asx * 1e-10, .az = asy * 1e-10, .bx = bsz * 1e-10, .by = bsx * 1e-10, .bz = bsy * 1e-10, .cx = csz * 1e-10, .cy = csx * 1e-10, .cz = csy * 1e-10 }; float detectorDistance_m; if ( det->panels[0].clen_from != NULL ) { detectorDistance_m = 0.25; /* fake value */ } else { detectorDistance_m = det->panels[0].clen + det->panels[0].coffset; } float beamEenergy_eV = beam->photon_energy; float nonMonochromaticity = beam->bandwidth; float reflectionRadius_1_per_A; if (pinkIndexer_opts->reflectionRadius < 0) { reflectionRadius_1_per_A = 0.02 * sqrt(lattice.ax * lattice.ax + lattice.ay * lattice.ay + lattice.az * lattice.az); } else { reflectionRadius_1_per_A = pinkIndexer_opts->reflectionRadius; } float divergenceAngle_deg = 0.01; //fake float tolerance = pinkIndexer_opts->tolerance; Lattice_t sampleReciprocalLattice_1_per_A = lattice; float detectorRadius_m = 0.03; //fake, only for prediction ExperimentSettings* experimentSettings = ExperimentSettings_new(beamEenergy_eV, detectorDistance_m, detectorRadius_m, divergenceAngle_deg, nonMonochromaticity, sampleReciprocalLattice_1_per_A, tolerance, reflectionRadius_1_per_A); consideredPeaksCount_t consideredPeaksCount = pinkIndexer_opts->considered_peaks_count; angleResolution_t angleResolution = pinkIndexer_opts->angle_resolution; refinementType_t refinementType = pinkIndexer_opts->refinement_type; float maxResolutionForIndexing_1_per_A = pinkIndexer_opts->maxResolutionForIndexing_1_per_A; pinkIndexer_private_data->pinkIndexer = PinkIndexer_new(experimentSettings, consideredPeaksCount, angleResolution, refinementType, maxResolutionForIndexing_1_per_A); ExperimentSettings_delete(experimentSettings); cell_free(primitiveCell); /* Flags that pinkIndexer knows about */ *indm &= INDEXING_METHOD_MASK | INDEXING_USE_CELL_PARAMETERS; return pinkIndexer_private_data; } //static void reduceCell(UnitCell *cell, LatticeTransform_t* appliedReductionTransform) //{ // double ax, ay, az, bx, by, bz, cx, cy, cz; // cell_get_cartesian(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz); // // Lattice_t l = { ax, ay, az, bx, by, bz, cx, cy, cz }; // // reduceLattice(&l, appliedReductionTransform); // // cell_set_cartesian(cell, l.ax, l.ay, l.az, // l.bx, l.by, l.bz, // l.cx, l.cy, l.cz); // // makeRightHanded(cell); //} // //static void restoreCell(UnitCell *cell, LatticeTransform_t* appliedReductionTransform) //{ // // double ax, ay, az, bx, by, bz, cx, cy, cz; // cell_get_cartesian(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz); // // Lattice_t l = { ax, ay, az, bx, by, bz, cx, cy, cz }; // // restoreLattice(&l, appliedReductionTransform); // // cell_set_cartesian(cell, l.ax, l.ay, l.az, // l.bx, l.by, l.bz, // l.cx, l.cy, l.cz); // // makeRightHanded(cell); //} static void reduceReciprocalCell(UnitCell *cell, LatticeTransform_t* appliedReductionTransform) { double ax, ay, az, bx, by, bz, cx, cy, cz; cell_get_reciprocal(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz); Lattice_t l = { ax, ay, az, bx, by, bz, cx, cy, cz }; reduceLattice(&l, appliedReductionTransform); cell_set_reciprocal(cell, l.ax, l.ay, l.az, l.bx, l.by, l.bz, l.cx, l.cy, l.cz); makeRightHanded(cell); } static void restoreReciprocalCell(UnitCell *cell, LatticeTransform_t* appliedReductionTransform) { double ax, ay, az, bx, by, bz, cx, cy, cz; cell_get_reciprocal(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz); Lattice_t l = { ax, ay, az, bx, by, bz, cx, cy, cz }; restoreLattice(&l, appliedReductionTransform); cell_set_reciprocal(cell, l.ax, l.ay, l.az, l.bx, l.by, l.bz, l.cx, l.cy, l.cz); makeRightHanded(cell); } static void makeRightHanded(UnitCell *cell) { double ax, ay, az, bx, by, bz, cx, cy, cz; cell_get_cartesian(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz); if (!right_handed(cell)) { cell_set_cartesian(cell, -ax, -ay, -az, -bx, -by, -bz, -cx, -cy, -cz); } } //hack for electron crystallography while crystal_set_det_shift is not working approprietly static void update_detector(struct detector *det, double xoffs, double yoffs) { int i; for (i = 0; i < det->n_panels; i++) { struct panel *p = &det->panels[i]; p->cnx += xoffs * p->res; p->cny += yoffs * p->res; } } void pinkIndexer_cleanup(void *pp) { struct pinkIndexer_private_data* pinkIndexer_private_data = (struct pinkIndexer_private_data*) pp; freeReciprocalPeaks(pinkIndexer_private_data->reciprocalPeaks_1_per_A); free(pinkIndexer_private_data->intensities); intmat_free(pinkIndexer_private_data->centeringTransformation); PinkIndexer_delete(pinkIndexer_private_data->pinkIndexer); } const char *pinkIndexer_probe(UnitCell *cell) { return "pinkIndexer"; } #else /* HAVE_PINKINDEXER */ int run_pinkIndexer(struct image *image, void *ipriv) { ERROR("This copy of CrystFEL was compiled without PINKINDEXER support.\n"); return 0; } extern void *pinkIndexer_prepare(IndexingMethod *indm, UnitCell *cell, struct pinkIndexer_options *pinkIndexer_opts, struct detector *det, struct beam_params *beam) { ERROR("This copy of CrystFEL was compiled without PINKINDEXER support.\n"); ERROR("To use PINKINDEXER indexing, recompile with PINKINDEXER.\n"); return NULL; } void pinkIndexer_cleanup(void *pp) { } const char *pinkIndexer_probe(UnitCell *cell) { return NULL; } #endif /* HAVE_PINKINDEXER */