diff options
Diffstat (limited to 'tests')
-rw-r--r-- | tests/gradient_check_utils.c | 185 | ||||
-rw-r--r-- | tests/gradient_check_utils.h | 32 | ||||
-rw-r--r-- | tests/gradient_panel_x.c | 117 | ||||
-rw-r--r-- | tests/meson.build | 14 | ||||
-rw-r--r-- | tests/prediction_gradient_check.c | 526 |
5 files changed, 347 insertions, 527 deletions
diff --git a/tests/gradient_check_utils.c b/tests/gradient_check_utils.c new file mode 100644 index 00000000..f52d43ca --- /dev/null +++ b/tests/gradient_check_utils.c @@ -0,0 +1,185 @@ +/* + * gradient_check_utils.c + * + * Check gradients for prediction refinement (common component) + * + * Copyright © 2012-2023 Deutsches Elektronen-Synchrotron DESY, + * a research centre of the Helmholtz Association. + * + * Authors: + * 2012-2023 Thomas White <taw@physics.org> + * + * 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 <http://www.gnu.org/licenses/>. + * + */ + +#include <stdlib.h> +#include <stdio.h> +#include <gsl/gsl_randist.h> +#include <getopt.h> + +#include <image.h> +#include <cell.h> +#include <cell-utils.h> +#include <geometry.h> +#include <reflist.h> + + +double **make_dev_list(struct reflpeak *rps, int n_refls, struct detgeom *det) +{ + int i; + double **vals; + + vals = malloc(3*sizeof(double *)); + vals[0] = malloc(n_refls*sizeof(double)); + vals[1] = malloc(n_refls*sizeof(double)); + vals[2] = malloc(n_refls*sizeof(double)); + + for ( i=0; i<n_refls; i++ ) { + vals[0][i] = get_exerr(rps[i].refl); + vals[1][i] = fs_dev(&rps[i], det); + vals[2][i] = ss_dev(&rps[i], det); + } + + return vals; +} + + +static UnitCell *random_rotated_cell(gsl_rng *rng) +{ + UnitCell *cell; + struct quaternion orientation; + + cell = cell_new_from_parameters(10.0e-9, 10.0e-9, 10.0e-9, + deg2rad(90.0), + deg2rad(90.0), + deg2rad(90.0)); + orientation = random_quaternion(rng); + return cell_rotate(cell, orientation); +} + + +static void rot(double *x, double *y, double ang) +{ + double nx, ny; + nx = (*x)*cos(ang) - (*y)*sin(ang); + ny = (*x)*sin(ang) + (*y)*cos(ang); + *x = nx; *y = ny; +} + + +struct reflpeak *make_test_image(int *pn_refls, struct image *image) +{ + Crystal *cr; + gsl_rng *rng; + RefList *refls; + Reflection *refl; + RefListIterator *iter; + int n_refls; + int i; + struct reflpeak *rps; + + image->detgeom = malloc(sizeof(struct detgeom)); + image->detgeom->n_panels = 1; + image->detgeom->panels = malloc(sizeof(struct detgeom_panel)); + image->detgeom->panels[0].name = "panel"; + image->detgeom->panels[0].adu_per_photon = 1.0; + image->detgeom->panels[0].max_adu = INFINITY; + image->detgeom->panels[0].fsx = 1.0; + image->detgeom->panels[0].fsy = 0.0; + image->detgeom->panels[0].fsz = 0.0; + image->detgeom->panels[0].ssx = 0.0; + image->detgeom->panels[0].ssy = 1.0; + image->detgeom->panels[0].ssz = 0.0; + rot(&image->detgeom->panels[0].fsx, + &image->detgeom->panels[0].fsy, + deg2rad(30)); + rot(&image->detgeom->panels[0].ssx, + &image->detgeom->panels[0].ssy, + deg2rad(30)); + rot(&image->detgeom->panels[0].fsx, + &image->detgeom->panels[0].fsz, + deg2rad(15)); + rot(&image->detgeom->panels[0].ssx, + &image->detgeom->panels[0].ssz, + deg2rad(15)); + image->detgeom->panels[0].cnx = -500.0; + image->detgeom->panels[0].cny = -500.0; + image->detgeom->panels[0].cnz = 1000.0; /* pixels */ + image->detgeom->panels[0].w = 1000; + image->detgeom->panels[0].h = 1000; + image->detgeom->panels[0].pixel_pitch = 75e-6; + + image->lambda = ph_en_to_lambda(eV_to_J(8000.0)); + image->div = 1e-3; + image->bw = 0.00001; + image->filename = malloc(256); + image->spectrum = spectrum_generate_gaussian(image->lambda, image->bw); + + image->crystals = NULL; + image->n_crystals = 0; + + rng = gsl_rng_alloc(gsl_rng_mt19937); + + cr = crystal_new(); + if ( cr == NULL ) { + ERROR("Failed to allocate crystal.\n"); + return NULL; + } + crystal_set_mosaicity(cr, 0.0); + crystal_set_profile_radius(cr, 0.005e9); + crystal_set_image(cr, image); + crystal_set_cell(cr, random_rotated_cell(rng)); + + refls = predict_to_res(cr, detgeom_max_resolution(image->detgeom, image->lambda)); + crystal_set_reflections(cr, refls); + n_refls = num_reflections(refls); + + /* Associate a peak with every reflection */ + rps = malloc(n_refls*sizeof(struct reflpeak)); + i = 0; + for ( refl = first_refl(refls, &iter); + refl != NULL; + refl = next_refl(refl, iter) ) + { + double fs, ss; + int pn; + struct imagefeature *pk; + + get_detector_pos(refl, &fs, &ss); + pn = get_panel_number(refl); + + pk = malloc(sizeof(struct imagefeature)); + + pk->fs = fs + gsl_ran_gaussian(rng, 5.0); + pk->ss = ss + gsl_ran_gaussian(rng, 5.0); + pk->pn = pn; + pk->intensity = 1.0; + + rps[i].peak = pk; + rps[i].refl = refl; + rps[i].Ih = 1.0; + rps[i].panel = &image->detgeom->panels[pn]; + i++; + } + + image_add_crystal(image, cr); + + gsl_rng_free(rng); + + *pn_refls = n_refls; + return rps; +} diff --git a/tests/gradient_check_utils.h b/tests/gradient_check_utils.h new file mode 100644 index 00000000..562081fe --- /dev/null +++ b/tests/gradient_check_utils.h @@ -0,0 +1,32 @@ +/* + * gradient_check_utils.h + * + * Check gradients for prediction refinement (common component) + * + * Copyright © 2012-2023 Deutsches Elektronen-Synchrotron DESY, + * a research centre of the Helmholtz Association. + * + * Authors: + * 2012-2023 Thomas White <taw@physics.org> + * + * 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 <http://www.gnu.org/licenses/>. + * + */ + +#include <image.h> + +extern struct reflpeak *make_test_image(int *n_refls, struct image *image); +extern double **make_dev_list(struct reflpeak *rps, int n_refls, struct detgeom *det); diff --git a/tests/gradient_panel_x.c b/tests/gradient_panel_x.c new file mode 100644 index 00000000..460044da --- /dev/null +++ b/tests/gradient_panel_x.c @@ -0,0 +1,117 @@ +/* + * 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 <taw@physics.org> + * + * 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 <http://www.gnu.org/licenses/>. + * + */ + +#include <stdlib.h> +#include <stdio.h> +#include <getopt.h> + +#include <image.h> +#include <geometry.h> +#include <predict-refine.h> + +#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 = 0.1; /* Pixels */ + + rps = make_test_image(&n_refls, &image); + + before = make_dev_list(rps, n_refls, image.detgeom); + image.detgeom->panels[0].cnx += step; + update_predictions(image.crystals[0]); + after = make_dev_list(rps, n_refls, image.detgeom); + + for ( i=0; i<n_refls; i++ ) { + + double calc[3]; + double obs[3]; + + calc[0] = r_gradient(GPARAM_DET_TX, rps[i].refl, + crystal_get_cell(image.crystals[0]), + image.lambda); + + calc[1] = fs_gradient(GPARAM_DET_TX, rps[i].refl, + crystal_get_cell(image.crystals[0]), + rps[i].panel); + + calc[2] = ss_gradient(GPARAM_DET_TX, rps[i].refl, + crystal_get_cell(image.crystals[0]), + rps[i].panel); + + 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; + + /* Gradient of excitation error w.r.t. panel should be zero */ + if ( fabs(obs[0]) > 1e-12 ) n_wrong_obsr++; + if ( fabs(calc[0]) > 1e-12 ) n_wrong_r++; + + /* Panel gradients should be within tolerance */ + if ( fabs(obs[1] - calc[1]) > 1e-6 ) n_wrong_fs++; + if ( fabs(obs[2] - calc[2]) > 1e-6 ) n_wrong_ss++; + } + + 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; +} diff --git a/tests/meson.build b/tests/meson.build index 917c59db..7fb6e83b 100644 --- a/tests/meson.build +++ b/tests/meson.build @@ -44,7 +44,6 @@ simple_tests = ['ambi_check', 'cell_check', 'centering_check', 'list_check', - 'prediction_gradient_check', 'ring_check', 'symmetry_check', 'transformation_check', @@ -96,6 +95,19 @@ exe = executable('prof2d_check', dependencies : [libcrystfeldep, mdep, gsldep]) test('prof2d_check', exe) + +# Refinement gradient checks +gradient_tests = ['gradient_panel_x'] + +foreach name : gradient_tests + exe = executable(name, + [''.join([name, '.c']), + 'gradient_check_utils.c'], + dependencies : [libcrystfeldep, mdep, gsldep]) + test(name, exe) +endforeach + + # Event enumeration tests if hdf5dep.found() ev_enum_tests = ['ev_enum1', diff --git a/tests/prediction_gradient_check.c b/tests/prediction_gradient_check.c deleted file mode 100644 index 9a5d6ec7..00000000 --- a/tests/prediction_gradient_check.c +++ /dev/null @@ -1,526 +0,0 @@ -/* - * prediction_gradient_check.c - * - * Check partiality gradients for prediction refinement - * - * Copyright © 2012-2020 Deutsches Elektronen-Synchrotron DESY, - * a research centre of the Helmholtz Association. - * - * Authors: - * 2012-2020 Thomas White <taw@physics.org> - * - * 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 <http://www.gnu.org/licenses/>. - * - */ - -#include <stdlib.h> -#include <stdio.h> -#include <gsl/gsl_statistics.h> -#include <getopt.h> - -#include <image.h> -#include <cell.h> -#include <cell-utils.h> -#include <geometry.h> -#include <reflist.h> - - -int checkrxy; - - -static void scan(RefList *reflections, RefList *compare, - int *valid, long double *vals[3], int idx, - struct detgeom *det) -{ - int i; - Reflection *refl; - RefListIterator *iter; - - i = 0; - for ( refl = first_refl(reflections, &iter); - refl != NULL; - refl = next_refl(refl, iter) ) - { - signed int h, k, l; - Reflection *refl2; - double fs, ss; - int pn; - - get_indices(refl, &h, &k, &l); - refl2 = find_refl(compare, h, k, l); - if ( refl2 == NULL ) { - valid[i] = 0; - i++; - continue; - } - - get_detector_pos(refl2, &fs, &ss); - pn = get_panel_number(refl2); - - switch ( checkrxy ) { - - case 0 : - vals[idx][i] = get_exerr(refl2); - break; - - case 1 : - vals[idx][i] = fs * det->panels[pn].pixel_pitch; - break; - - case 2 : - vals[idx][i] = ss * det->panels[pn].pixel_pitch; - break; - } - - i++; - } -} - - -static UnitCell *new_shifted_cell(UnitCell *input, int k, double shift) -{ - UnitCell *cell; - double asx, asy, asz; - double bsx, bsy, bsz; - double csx, csy, csz; - - cell = cell_new(); - cell_get_reciprocal(input, &asx, &asy, &asz, &bsx, &bsy, &bsz, - &csx, &csy, &csz); - switch ( k ) - { - case GPARAM_ASX : asx += shift; break; - case GPARAM_ASY : asy += shift; break; - case GPARAM_ASZ : asz += shift; break; - case GPARAM_BSX : bsx += shift; break; - case GPARAM_BSY : bsy += shift; break; - case GPARAM_BSZ : bsz += shift; break; - case GPARAM_CSX : csx += shift; break; - case GPARAM_CSY : csy += shift; break; - case GPARAM_CSZ : csz += shift; break; - } - cell_set_reciprocal(cell, asx, asy, asz, bsx, bsy, bsz, csx, csy, csz); - - return cell; -} - - -static Crystal *new_shifted_crystal(Crystal *cr, int refine, double incr_val) -{ - Crystal *cr_new; - UnitCell *cell; - - cr_new = crystal_copy(cr); - if ( cr_new == NULL ) { - ERROR("Failed to allocate crystal.\n"); - return NULL; - } - - crystal_set_image(cr_new, crystal_get_image(cr)); - - switch ( refine ) { - - case GPARAM_ASX : - case GPARAM_ASY : - case GPARAM_ASZ : - case GPARAM_BSX : - case GPARAM_BSY : - case GPARAM_BSZ : - case GPARAM_CSX : - case GPARAM_CSY : - case GPARAM_CSZ : - cell = new_shifted_cell(crystal_get_cell(cr), refine, - incr_val); - crystal_set_cell(cr_new, cell); - break; - - default: - ERROR("Can't shift %i\n", refine); - break; - - } - - return cr_new; -} - - -static void calc_either_side(Crystal *cr, double incr_val, - int *valid, long double *vals[3], - int refine, struct detgeom *det) -{ - RefList *compare; - struct image *image = crystal_get_image(cr); - Crystal *cr_new; - - cr_new = new_shifted_crystal(cr, refine, -incr_val); - compare = predict_to_res(cr_new, detgeom_max_resolution(image->detgeom, - image->lambda)); - scan(crystal_get_reflections(cr), compare, valid, vals, 0, det); - cell_free(crystal_get_cell(cr_new)); - crystal_free(cr_new); - reflist_free(compare); - - cr_new = new_shifted_crystal(cr, refine, +incr_val); - compare = predict_to_res(cr_new, detgeom_max_resolution(image->detgeom, - image->lambda)); - scan(crystal_get_reflections(cr), compare, valid, vals, 2, det); - cell_free(crystal_get_cell(cr_new)); - crystal_free(cr_new); - reflist_free(compare); -} - - -static double max_resolution(const struct image *image) -{ - return detgeom_max_resolution(image->detgeom, - image->lambda); -} - - -static double test_gradients(Crystal *cr, double incr_val, int refine, - const char *str, const char *file, - int quiet, int plot, struct detgeom *det) -{ - Reflection *refl; - RefListIterator *iter; - long double *vals[3]; - int i; - int *valid; - int nref; - int n_good, n_invalid, n_small, n_nan, n_bad; - RefList *reflections; - FILE *fh = NULL; - int ntot = 0; - char tmp[32]; - double *vec1; - double *vec2; - int n_line; - double cc; - - reflections = predict_to_res(cr, max_resolution(crystal_get_image(cr))); - crystal_set_reflections(cr, reflections); - - nref = num_reflections(reflections); - if ( nref < 10 ) { - ERROR("Too few reflections found. Failing test by default.\n"); - return 0.0; - } - - vals[0] = malloc(nref*sizeof(long double)); - vals[1] = malloc(nref*sizeof(long double)); - vals[2] = malloc(nref*sizeof(long double)); - if ( (vals[0] == NULL) || (vals[1] == NULL) || (vals[2] == NULL) ) { - ERROR("Couldn't allocate memory.\n"); - return 0.0; - } - - valid = malloc(nref*sizeof(int)); - if ( valid == NULL ) { - ERROR("Couldn't allocate memory.\n"); - return 0.0; - } - for ( i=0; i<nref; i++ ) valid[i] = 1; - - scan(reflections, reflections, valid, vals, 1, det); - - calc_either_side(cr, incr_val, valid, vals, refine, det); - - if ( plot ) { - snprintf(tmp, 32, "gradient-test-%s.dat", file); - fh = fopen(tmp, "w"); - } - - vec1 = malloc(nref*sizeof(double)); - vec2 = malloc(nref*sizeof(double)); - if ( (vec1 == NULL) || (vec2 == NULL) ) { - ERROR("Couldn't allocate memory.\n"); - return 0.0; - } - - n_invalid = 0; n_good = 0; - n_nan = 0; n_small = 0; n_bad = 0; n_line = 0; - i = 0; - for ( refl = first_refl(reflections, &iter); - refl != NULL; - refl = next_refl(refl, iter) ) - { - long double grad1, grad2, grad; - double cgrad; - signed int h, k, l; - - get_indices(refl, &h, &k, &l); - - if ( !valid[i] ) { - n_invalid++; - i++; - } else { - - grad1 = (vals[1][i] - vals[0][i]) / incr_val; - grad2 = (vals[2][i] - vals[1][i]) / incr_val; - grad = (grad1 + grad2) / 2.0; - i++; - - if ( checkrxy == 0 ) { - - cgrad = r_gradient(crystal_get_cell(cr), refine, - refl, crystal_get_image(cr)); - - } else { - - struct image *image; - - image = crystal_get_image(cr); - - if ( checkrxy == 1 ) { - cgrad = fs_gradient(refine, refl, - crystal_get_cell(cr), - &image->detgeom->panels[0]); - } else { - cgrad = ss_gradient(refine, refl, - crystal_get_cell(cr), - &image->detgeom->panels[0]); - } - } - - if ( isnan(cgrad) ) { - n_nan++; - continue; - } - - if ( plot ) { - fprintf(fh, "%e %Le\n", cgrad, grad); - } - - vec1[n_line] = cgrad; - vec2[n_line] = grad; - n_line++; - - if ( (fabsl(cgrad) < 5e-12) && (fabsl(grad) < 5e-12) ) { - n_small++; - continue; - } - - ntot++; - - if ( !within_tolerance(grad, cgrad, 5.0) - || !within_tolerance(cgrad, grad, 5.0) ) - { - - if ( !quiet ) { - STATUS("!- %s %3i %3i %3i " - "%10.2Le %10.2e " - "ratio = %5.2Lf\n", - str, h, k, l, grad, cgrad, - cgrad/grad); - } - n_bad++; - - } else { - - //STATUS("OK %s %3i %3i %3i" - // " %10.2Le %10.2e ratio = %5.2Lf" - // " %10.2e %10.2e\n", - // str, h, k, l, grad, cgrad, cgrad/grad, - // r1, r2); - - n_good++; - - } - - } - - } - - STATUS("%3s: %3i within 5%%, %3i outside, %3i nan, %3i invalid, " - "%3i small. ", str, n_good, n_bad, n_nan, n_invalid, n_small); - - if ( plot ) { - fclose(fh); - } - - cc = gsl_stats_correlation(vec1, 1, vec2, 1, n_line); - STATUS("CC = %+f\n", cc); - return cc; -} - - -int main(int argc, char *argv[]) -{ - struct image image; - const double incr_frac = 1.0/100000.0; - double incr_val; - double ax, ay, az; - double bx, by, bz; - double cx, cy, cz; - UnitCell *cell; - Crystal *cr; - struct quaternion orientation; - int fail = 0; - int quiet = 0; - int plot = 0; - int c; - gsl_rng *rng; - UnitCell *rot; - double val; - - const struct option longopts[] = { - {"quiet", 0, &quiet, 1}, - {"plot", 0, &plot, 1}, - {0, 0, NULL, 0} - }; - - while ((c = getopt_long(argc, argv, "", longopts, NULL)) != -1) { - switch (c) { - - case 0 : - break; - - case '?' : - break; - - default : - ERROR("Unhandled option '%c'\n", c); - break; - - } - - } - - image.detgeom = malloc(sizeof(struct detgeom)); - image.detgeom->n_panels = 1; - image.detgeom->panels = malloc(sizeof(struct detgeom_panel)); - image.detgeom->panels[0].name = "panel"; - image.detgeom->panels[0].adu_per_photon = 1.0; - image.detgeom->panels[0].max_adu = INFINITY; - image.detgeom->panels[0].fsx = 1.0; - image.detgeom->panels[0].fsy = 0.0; - image.detgeom->panels[0].fsz = 0.5; - image.detgeom->panels[0].ssx = 0.0; - image.detgeom->panels[0].ssy = 1.0; - image.detgeom->panels[0].ssz = 0.5; - image.detgeom->panels[0].cnx = -500.0; - image.detgeom->panels[0].cny = -500.0; - image.detgeom->panels[0].cnz = 1000.0; /* pixels */ - image.detgeom->panels[0].w = 1000; - image.detgeom->panels[0].h = 1000; - image.detgeom->panels[0].pixel_pitch = 75e-6; - - image.lambda = ph_en_to_lambda(eV_to_J(8000.0)); - image.div = 1e-3; - image.bw = 0.00001; - image.filename = malloc(256); - image.spectrum = spectrum_generate_gaussian(image.lambda, image.bw); - - cr = crystal_new(); - if ( cr == NULL ) { - ERROR("Failed to allocate crystal.\n"); - return 1; - } - crystal_set_mosaicity(cr, 0.0); - crystal_set_profile_radius(cr, 0.005e9); - crystal_set_image(cr, &image); - - cell = cell_new_from_parameters(10.0e-9, 10.0e-9, 10.0e-9, - deg2rad(90.0), - deg2rad(90.0), - deg2rad(90.0)); - - rng = gsl_rng_alloc(gsl_rng_mt19937); - - for ( checkrxy=0; checkrxy<3; checkrxy++ ) { - - - switch ( checkrxy ) { - case 0 : - STATUS("Excitation error:\n"); - break; - case 1: - STATUS("fs coordinate:\n"); - break; - default: - case 2: - STATUS("ss coordinate:\n"); - break; - STATUS("WTF??\n"); - break; - } - - orientation = random_quaternion(rng); - rot = cell_rotate(cell, orientation); - crystal_set_cell(cr, rot); - - cell_get_reciprocal(rot, &ax, &ay, &az, - &bx, &by, &bz, &cx, &cy, &cz); - - if ( checkrxy != 2 ) { - - incr_val = incr_frac * ax; - val = test_gradients(cr, incr_val, GPARAM_ASX, - "ax*", "ax", quiet, plot, - image.detgeom); - if ( val < 0.99 ) fail = 1; - incr_val = incr_frac * bx; - val = test_gradients(cr, incr_val, GPARAM_BSX, - "bx*", "bx", quiet, plot, - image.detgeom); - if ( val < 0.99 ) fail = 1; - incr_val = incr_frac * cx; - val = test_gradients(cr, incr_val, GPARAM_CSX, - "cx*", "cx", quiet, plot, - image.detgeom); - if ( val < 0.99 ) fail = 1; - - } - - if ( checkrxy != 1 ) { - - incr_val = incr_frac * ay; - val = test_gradients(cr, incr_val, GPARAM_ASY, - "ay*", "ay", quiet, plot, - image.detgeom); - if ( val < 0.99 ) fail = 1; - incr_val = incr_frac * by; - val = test_gradients(cr, incr_val, GPARAM_BSY, - "by*", "by", quiet, plot, - image.detgeom); - if ( val < 0.99 ) fail = 1; - incr_val = incr_frac * cy; - val = test_gradients(cr, incr_val, GPARAM_CSY, - "cy*", "cy", quiet, plot, - image.detgeom); - if ( val < 0.99 ) fail = 1; - - } - - incr_val = incr_frac * az; - val = test_gradients(cr, incr_val, GPARAM_ASZ, "az*", "az", - quiet, plot, image.detgeom); - if ( val < 0.99 ) fail = 1; - incr_val = incr_frac * bz; - val = test_gradients(cr, incr_val, GPARAM_BSZ, "bz*", "bz", - quiet, plot, image.detgeom); - if ( val < 0.99 ) fail = 1; - incr_val = incr_frac * cz; - val = test_gradients(cr, incr_val, GPARAM_CSZ, "cz*", "cz", - quiet, plot, image.detgeom); - if ( val < 0.99 ) fail = 1; - - } - - gsl_rng_free(rng); - - return fail; -} |