/* * gradient_panel_x.c * * Check gradients for prediction refinement * * Copyright © 2012-2023 Deutsches Elektronen-Synchrotron DESY, * a research centre of the Helmholtz Association. * * Authors: * 2012-2023 Thomas White * * 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 #include #include #include #include #include #include "gradient_check_utils.h" int main(int argc, char *argv[]) { struct image image; struct reflpeak *rps; int n_refls; double **before; double **after; int i; int n_wrong_r = 0; int n_wrong_fs = 0; int n_wrong_ss = 0; int n_wrong_obsr = 0; int fail = 0; double step; gsl_matrix **panel_matrices; int didsomething = 0; const double cx = -200.0; const double cy = +100.0; const double cz = -50.0; rps = make_test_image(&n_refls, &image); panel_matrices = make_panel_minvs(image.detgeom); before = make_dev_list(rps, n_refls, image.detgeom); #ifdef TRANSLATE_PANEL step = 0.1; /* Pixels */ image.detgeom->panels[0].THING_TO_MOVE += step; didsomething = 1; #endif #ifdef ROTATE_PANEL_X struct detgeom_panel *p = &image.detgeom->panels[0]; step = deg2rad(0.01); rotate2d(&p->cnz, &p->cny, cz, cy, step); rotate2d(&p->fsz, &p->fsy, 0, 0, step); rotate2d(&p->ssz, &p->ssy, 0, 0, step); didsomething = 1; #endif #ifdef ROTATE_PANEL_Y struct detgeom_panel *p = &image.detgeom->panels[0]; step = deg2rad(0.01); rotate2d(&p->cnx, &p->cnz, cx, cz, step); rotate2d(&p->fsx, &p->fsz, 0, 0, step); rotate2d(&p->ssx, &p->ssz, 0, 0, step); didsomething = 1; #endif #ifdef ROTATE_PANEL_Z struct detgeom_panel *p = &image.detgeom->panels[0]; step = deg2rad(0.01); rotate2d(&p->cnx, &p->cny, cx, cy, step); rotate2d(&p->fsx, &p->fsy, 0, 0, step); rotate2d(&p->ssx, &p->ssy, 0, 0, step); didsomething = 1; #endif #ifdef CHANGE_CELL double asx, asy, asz, bsx, bsy, bsz, csx, csy, csz; UnitCell *cell = crystal_get_cell(image.crystals[0]); step = 0.5e5; cell_get_reciprocal(cell, &asx, &asy, &asz, &bsx, &bsy, &bsz, &csx, &csy, &csz); THING_TO_MOVE += step; cell_set_reciprocal(cell, asx, asy, asz, bsx, bsy, bsz, csx, csy, csz); didsomething = 1; #endif if ( !didsomething ) { fprintf(stderr, "Nothing changed. Check the build system.\n"); return 1; } update_predictions(image.crystals[0]); after = make_dev_list(rps, n_refls, image.detgeom); for ( i=0; ipanels[rps[i].peak->pn], panel_matrices[rps[i].peak->pn], cx, cy, cz, &calc[1], &calc[2]); obs[0] = (after[0][i] - before[0][i]) / step; obs[1] = (after[1][i] - before[1][i]) / step; obs[2] = (after[2][i] - before[2][i]) / step; #ifdef TRANSLATE_PANEL if ( fabs(calc[0]) > 1e-12 ) n_wrong_r++; /* Should be zero */ if ( fabs(obs[0]) > 1e-12 ) n_wrong_obsr++; /* Should also be zero */ if ( fabs(obs[1] - calc[1]) > 1e-3 ) n_wrong_fs++; if ( fabs(obs[2] - calc[2]) > 1e-3 ) n_wrong_ss++; #endif #if defined(ROTATE_PANEL_X) || defined(ROTATE_PANEL_Y) || defined(ROTATE_PANEL_Z) if ( fabs(calc[0]) > 1e-12 ) n_wrong_r++; /* Should be zero */ if ( fabs(obs[0]) > 1e-12 ) n_wrong_obsr++; /* Should also be zero */ if ( fabs(obs[1] - calc[1]) > 1.0 ) n_wrong_fs++; /* Units are pixels/rad */ if ( fabs(obs[2] - calc[2]) > 1.0 ) n_wrong_ss++; /* (numbers are big) */ #endif #ifdef CHANGE_CELL if ( fabs(obs[0] - calc[0]) > 1e-2 ) n_wrong_r++; if ( fabs(obs[1] - calc[1]) > 1e-8 ) n_wrong_fs++; if ( fabs(obs[2] - calc[2]) > 1e-8 ) n_wrong_ss++; #endif } if ( n_wrong_r > 0 ) { fprintf(stderr, "%i out of %i R gradients were wrong.\n", n_wrong_r, n_refls); fail = 1; } if ( n_wrong_fs > 0 ) { fprintf(stderr, "%i out of %i fs gradients were wrong.\n", n_wrong_fs, n_refls); fail = 1; } if ( n_wrong_ss > 0 ) { fprintf(stderr, "%i out of %i ss gradients were wrong.\n", n_wrong_ss, n_refls); fail = 1; } if ( n_wrong_obsr > 0 ) { fprintf(stderr, "%i out of %i observed R gradients were not zero as expected\n", n_wrong_obsr, n_refls); fail = 1; } return fail; }