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Diffstat (limited to 'tests/pr_pl_gradient_check.c')
-rw-r--r-- | tests/pr_pl_gradient_check.c | 517 |
1 files changed, 517 insertions, 0 deletions
diff --git a/tests/pr_pl_gradient_check.c b/tests/pr_pl_gradient_check.c new file mode 100644 index 00000000..a102ac18 --- /dev/null +++ b/tests/pr_pl_gradient_check.c @@ -0,0 +1,517 @@ +/* + * pr_p_gradient_check.c + * + * Check partiality gradients for post refinement + * + * Copyright © 2012-2013 Deutsches Elektronen-Synchrotron DESY, + * a research centre of the Helmholtz Association. + * + * Authors: + * 2012-2013 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/>. + * + */ + +#ifdef HAVE_CONFIG_H +#include <config.h> +#endif + + +#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> +#include "../src/post-refinement.h" + + +static void scan_partialities(RefList *reflections, RefList *compare, + int *valid, long double *vals[3], int idx) +{ + 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 r1, r2, p; + int clamp_low, clamp_high; + + get_indices(refl, &h, &k, &l); + refl2 = find_refl(compare, h, k, l); + if ( refl2 == NULL ) { + valid[i] = 0; + i++; + continue; + } + + get_partial(refl2, &r1, &r2, &p, &clamp_low, &clamp_high); + if ( clamp_low && clamp_high ) { + if ( !within_tolerance(p, 1.0, 0.001) ) { + + signed int h, k, l; + + get_indices(refl, &h, &k, &l); + + ERROR("%3i %3i %3i - double clamped but" + " partiality not close to 1.0 (%5.2f)\n", + h, k, l, p); + + } + valid[i] = 0; + } + + vals[idx][i] = p * get_lorentz(refl2); + 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 REF_ASX : asx += shift; break; + case REF_ASY : asy += shift; break; + case REF_ASZ : asz += shift; break; + case REF_BSX : bsx += shift; break; + case REF_BSY : bsy += shift; break; + case REF_BSZ : bsz += shift; break; + case REF_CSX : csx += shift; break; + case REF_CSY : csy += shift; break; + case REF_CSZ : csz += shift; break; + } + cell_set_reciprocal(cell, asx, asy, asz, bsx, bsy, bsz, csx, csy, csz); + + return cell; +} + + +static void shift_parameter(struct image *image, int k, double shift) +{ + switch ( k ) + { + case REF_DIV : image->div += shift; break; + } +} + + +static Crystal *new_shifted_crystal(Crystal *cr, int refine, double incr_val) +{ + Crystal *cr_new; + double r; + 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)); + r = crystal_get_profile_radius(cr_new); + + switch ( refine ) { + + case REF_ASX : + case REF_ASY : + case REF_ASZ : + case REF_BSX : + case REF_BSY : + case REF_BSZ : + case REF_CSX : + case REF_CSY : + case REF_CSZ : + cell = new_shifted_cell(crystal_get_cell(cr), refine, + incr_val); + crystal_set_cell(cr_new, cell); + break; + + case REF_R : + cell = cell_new_from_cell(crystal_get_cell(cr)); + crystal_set_cell(cr_new, cell); + crystal_set_profile_radius(cr_new, r + incr_val); + 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) +{ + RefList *compare; + struct image *image = crystal_get_image(cr); + + if ( (refine != REF_DIV) ) { + + Crystal *cr_new; + + /* Crystal properties */ + cr_new = new_shifted_crystal(cr, refine, -incr_val); + compare = find_intersections(image, cr_new); + scan_partialities(crystal_get_reflections(cr), compare, valid, + vals, 0); + cell_free(crystal_get_cell(cr_new)); + crystal_free(cr_new); + reflist_free(compare); + + cr_new = new_shifted_crystal(cr, refine, +incr_val); + compare = find_intersections(image, cr_new); + scan_partialities(crystal_get_reflections(cr), compare, valid, + vals, 2); + cell_free(crystal_get_cell(cr_new)); + crystal_free(cr_new); + reflist_free(compare); + + } else { + + struct image im_moved; + + /* "Image" properties */ + im_moved = *image; + shift_parameter(&im_moved, refine, -incr_val); + compare = find_intersections(&im_moved, cr); + scan_partialities(crystal_get_reflections(cr), compare, + valid, vals, 0); + reflist_free(compare); + + im_moved = *image; + shift_parameter(&im_moved, refine, +incr_val); + compare = find_intersections(&im_moved, cr); + scan_partialities(crystal_get_reflections(cr), compare, + valid, vals, 2); + reflist_free(compare); + + } +} + + + +static double test_gradients(Crystal *cr, double incr_val, int refine, + const char *str, const char *file, + PartialityModel pmodel, int quiet, int plot) +{ + 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; + int ntot = 0; + double total = 0.0; + char tmp[32]; + double *vec1; + double *vec2; + int n_line; + double cc; + + reflections = find_intersections(crystal_get_image(cr), 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_partialities(reflections, reflections, valid, vals, 1); + + calc_either_side(cr, incr_val, valid, vals, refine); + + 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 { + + double r1, r2, p, lor; + int cl, ch; + + grad1 = (vals[1][i] - vals[0][i]) / incr_val; + grad2 = (vals[2][i] - vals[1][i]) / incr_val; + grad = (grad1 + grad2) / 2.0; + i++; + + get_partial(refl, &r1, &r2, &p, &cl, &ch); + lor = get_lorentz(refl); + + cgrad = p_gradient(cr, refine, refl, pmodel) * lor; + cgrad += l_gradient(cr, refine, refl, pmodel) * p; + + 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 ( (fabs(cgrad) < 5e-8) && (fabs(grad) < 5e-8) ) { + n_small++; + continue; + } + + total += fabs(cgrad - grad); + 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" + " %10.2e %10.2e\n", + str, h, k, l, grad, cgrad, + cgrad/grad, r1, r2); + } + 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 = 1.0/1000000.0; + double incr_val; + double ax, ay, az; + double bx, by, bz; + double cx, cy, cz; + UnitCell *cell; + Crystal *cr; + struct quaternion orientation; + int i; + const PartialityModel pmodel = PMODEL_SPHERE; + int fail = 0; + int quiet = 0; + int plot = 0; + int c; + + 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.width = 1024; + image.height = 1024; + image.det = simple_geometry(&image); + image.det->panels[0].res = 13333.3; + image.det->panels[0].clen = 80e-3; + image.det->panels[0].coffset = 0.0; + + image.lambda = ph_en_to_lambda(eV_to_J(8000.0)); + image.div = 1e-3; + image.bw = 0.01; + image.filename = malloc(256); + + 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)); + + for ( i=0; i<1; i++ ) { + + UnitCell *rot; + double val; + + orientation = random_quaternion(); + rot = cell_rotate(cell, orientation); + crystal_set_cell(cr, rot); + + cell_get_reciprocal(rot, + &ax, &ay, &az, &bx, &by, + &bz, &cx, &cy, &cz); + + incr_val = incr_frac * image.div; + val = test_gradients(cr, incr_val, REF_DIV, "div", "div", + pmodel, quiet, plot); + if ( val < 0.99 ) fail = 1; + + incr_val = incr_frac * crystal_get_profile_radius(cr); + val = test_gradients(cr, incr_val, REF_R, "R", "R", pmodel, + quiet, plot); + if ( val < 0.99 ) fail = 1; + + incr_val = incr_frac * ax; + val = test_gradients(cr, incr_val, REF_ASX, "ax*", "x", pmodel, + quiet, plot); + if ( val < 0.99 ) fail = 1; + incr_val = incr_frac * bx; + val = test_gradients(cr, incr_val, REF_BSX, "bx*", "x", pmodel, + quiet, plot); + if ( val < 0.99 ) fail = 1; + incr_val = incr_frac * cx; + val = test_gradients(cr, incr_val, REF_CSX, "cx*", "x", pmodel, + quiet, plot); + if ( val < 0.99 ) fail = 1; + + incr_val = incr_frac * ay; + val = test_gradients(cr, incr_val, REF_ASY, "ay*", "y", pmodel, + quiet, plot); + if ( val < 0.99 ) fail = 1; + incr_val = incr_frac * by; + val = test_gradients(cr, incr_val, REF_BSY, "by*", "y", pmodel, + quiet, plot); + if ( val < 0.99 ) fail = 1; + incr_val = incr_frac * cy; + val = test_gradients(cr, incr_val, REF_CSY, "cy*", "y", pmodel, + quiet, plot); + if ( val < 0.99 ) fail = 1; + + incr_val = incr_frac * az; + val = test_gradients(cr, incr_val, REF_ASZ, "az*", "z", pmodel, + quiet, plot); + if ( val < 0.99 ) fail = 1; + incr_val = incr_frac * bz; + val = test_gradients(cr, incr_val, REF_BSZ, "bz*", "z", pmodel, + quiet, plot); + if ( val < 0.99 ) fail = 1; + incr_val = incr_frac * cz; + val = test_gradients(cr, incr_val, REF_CSZ, "cz*", "z", pmodel, + quiet, plot); + if ( val < 0.99 ) fail = 1; + + } + + return fail; +} |