diff options
| -rw-r--r-- | Makefile.am | 6 | ||||
| -rw-r--r-- | tests/.gitignore | 2 | ||||
| -rw-r--r-- | tests/scaling_check.c (renamed from tests/linear_scale_check.c) | 83 |
3 files changed, 70 insertions, 21 deletions
diff --git a/Makefile.am b/Makefile.am index 94ec2d6f..f5d38c2a 100644 --- a/Makefile.am +++ b/Makefile.am @@ -13,7 +13,7 @@ noinst_PROGRAMS = tests/list_check tests/integration_check \ tests/cell_check tests/ring_check \ tests/prof2d_check tests/ambi_check \ tests/prediction_gradient_check \ - tests/linear_scale_check + tests/scaling_check MERGE_CHECKS = tests/first_merge_check tests/second_merge_check \ tests/third_merge_check tests/fourth_merge_check @@ -26,7 +26,7 @@ TESTS = tests/list_check $(MERGE_CHECKS) $(PARTIAL_CHECKS) \ tests/integration_check \ tests/symmetry_check tests/centering_check tests/transformation_check \ tests/cell_check tests/ring_check tests/prof2d_check tests/ambi_check \ - tests/prediction_gradient_check tests/linear_scale_check + tests/prediction_gradient_check tests/scaling_check EXTRA_DIST += $(MERGE_CHECKS) $(PARTIAL_CHECKS) EXTRA_DIST += relnotes-0.6.3 announcement-0.6.3 @@ -123,7 +123,7 @@ tests_ring_check_SOURCES = tests/ring_check.c tests_cell_check_SOURCES = tests/cell_check.c -tests_linear_scale_check_SOURCES = tests/linear_scale_check.c src/scaling.c \ +tests_scaling_check_SOURCES = tests/scaling_check.c src/scaling.c \ src/merge.c INCLUDES = -I$(top_srcdir)/libcrystfel/src -I$(top_srcdir)/data diff --git a/tests/.gitignore b/tests/.gitignore index 083e0eaa..cac64f7b 100644 --- a/tests/.gitignore +++ b/tests/.gitignore @@ -13,4 +13,4 @@ ring_check prof2d_check ambi_check prediction_gradient_check -linear_scale_check +scaling_check diff --git a/tests/linear_scale_check.c b/tests/scaling_check.c index 7c9e0a9f..96df9cf0 100644 --- a/tests/linear_scale_check.c +++ b/tests/scaling_check.c @@ -1,7 +1,7 @@ /* - * linear_scale_check.c + * scaling_check.c * - * Check that linear scaling works + * Check that scaling works * * Copyright © 2017-2018 Deutsches Elektronen-Synchrotron DESY, * a research centre of the Helmholtz Association. @@ -35,14 +35,14 @@ #include <stdio.h> #include <reflist.h> +#include <cell-utils.h> #include "../src/scaling.h" -int main(int argc, char *argv[]) +int test_scaling(double G, double B, int scaleflags, int do_partials, + gsl_rng *rng) { - int fail = 0; int i; - gsl_rng *rng; Crystal *cr; RefList *list1; RefList *list2; @@ -52,38 +52,87 @@ int main(int argc, char *argv[]) list1 = reflist_new(); list2 = reflist_new(); - rng = gsl_rng_alloc(gsl_rng_mt19937); + cell = cell_new(); + cell_set_parameters(cell, 50e-10, 50e-10, 50e-10, + deg2rad(90), deg2rad(90), deg2rad(90)); for ( i=0; i<50; i++ ) { + signed int h, k, l; Reflection *refl1; Reflection *refl2; - double intens; + double intens, p, s, L; + h = gsl_rng_uniform_int(rng, 20) - gsl_rng_uniform_int(rng, 40); k = gsl_rng_uniform_int(rng, 20) - gsl_rng_uniform_int(rng, 40); l = gsl_rng_uniform_int(rng, 20) - gsl_rng_uniform_int(rng, 40); + refl1 = add_refl(list1, h, k, l); refl2 = add_refl(list2, h, k, l); intens = gsl_rng_uniform(rng); /* [0,1) */ - set_intensity(refl1, intens); - set_partiality(refl1, 1.0); - set_lorentz(refl1, 1.0); - set_intensity(refl2, intens*2.0); + p = do_partials ? gsl_rng_uniform(rng) : 1.0; + L = gsl_rng_uniform(rng); + + s = resolution(cell, h, k, l); + + /* Reference */ + set_intensity(refl2, intens); set_partiality(refl2, 1.0); set_lorentz(refl2, 1.0); set_redundancy(refl2, 2); + + /* Crystal */ + set_intensity(refl1, intens * G * exp(-B*s*s) * p / L); + set_partiality(refl1, p); + set_lorentz(refl1, L); + } cr = crystal_new(); - cell = cell_new(); - cell_set_parameters(cell, 50e-10, 50e-10, 50e-10, - deg2rad(90), deg2rad(90), deg2rad(90)); crystal_set_reflections(cr, list1); crystal_set_cell(cr, cell); - r = scale_one_crystal(cr, list2, SCALE_NO_B); - STATUS("Scaling result: %i, G = %f, B = %e\n", r, - crystal_get_osf(cr), crystal_get_Bfac(cr)); + crystal_set_osf(cr, 999.0); + crystal_set_Bfac(cr, 999.0); + + r = scale_one_crystal(cr, list2, scaleflags | SCALE_VERBOSE_ERRORS); + STATUS("Scaling result: %i, G = %8.4f, B = %8.4f A^2\n", r, + crystal_get_osf(cr), crystal_get_Bfac(cr)*1e20); + + if ( fabs(G - crystal_get_osf(cr)) > 0.001 ) r = 1; + if ( fabs(B - crystal_get_Bfac(cr)) > 0.001e-20 ) r = 1; + + reflist_free(list1); + reflist_free(list2); + cell_free(cell); + crystal_free(cr); + + if ( r ) { + STATUS(" (should be: G = %8.4f, B = %8.4f A^2), %s partials\n", + G, B*1e20, do_partials ? "with" : "no"); + } + + return r; +} + + +int main(int argc, char *argv[]) +{ + int fail = 0; + gsl_rng *rng; + + rng = gsl_rng_alloc(gsl_rng_mt19937); + + fail += test_scaling(2.0, 0.0, SCALE_NO_B, 0, rng); + fail += test_scaling(2.0, 0.0, SCALE_NONE, 0, rng); + fail += test_scaling(2.0, 10.0e-20, SCALE_NONE, 0, rng); + fail += test_scaling(5.0, 30.0e-20, SCALE_NONE, 0, rng); + fail += test_scaling(2.0, 0.0, SCALE_NO_B, 1, rng); + fail += test_scaling(2.0, 0.0, SCALE_NONE, 1, rng); + fail += test_scaling(2.0, 10.0e-20, SCALE_NONE, 1, rng); + fail += test_scaling(5.0, 30.0e-20, SCALE_NONE, 1, rng); + + gsl_rng_free(rng); return fail; } |