diff options
Diffstat (limited to 'tests')
| -rw-r--r-- | tests/CMakeLists.txt | 5 | ||||
| -rw-r--r-- | tests/cellcompare_check.c | 274 |
2 files changed, 279 insertions, 0 deletions
diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt index 192913ce..bd9959ae 100644 --- a/tests/CMakeLists.txt +++ b/tests/CMakeLists.txt @@ -92,3 +92,8 @@ add_executable(spectrum_check spectrum_check.c) target_include_directories(spectrum_check PRIVATE ${COMMON_INCLUDES}) target_link_libraries(spectrum_check ${COMMON_LIBRARIES}) add_test(spectrum_check spectrum_check) + +add_executable(cellcompare_check cellcompare_check.c) +target_include_directories(cellcompare_check PRIVATE ${COMMON_INCLUDES}) +target_link_libraries(cellcompare_check ${COMMON_LIBRARIES}) +add_test(cellcompare_check cellcompare_check) diff --git a/tests/cellcompare_check.c b/tests/cellcompare_check.c new file mode 100644 index 00000000..68122c03 --- /dev/null +++ b/tests/cellcompare_check.c @@ -0,0 +1,274 @@ +/* + * cellcompare_check.c + * + * Check that unit cell comparison works + * + * Copyright © 2019 Deutsches Elektronen-Synchrotron DESY, + * a research centre of the Helmholtz Association. + * + * Authors: + * 2019 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 <stdarg.h> +#include <gsl/gsl_randist.h> + +#include <cell.h> +#include <cell-utils.h> +#include <utils.h> + + +static double moduli_check(double ax, double ay, double az, + double bx, double by, double bz) +{ + double ma = modulus(ax, ay, az); + double mb = modulus(bx, by, bz); + return fabs(ma-mb)/ma; +} +static void complain(UnitCell *cell, UnitCell *cref, const char *t) +{ + STATUS("These cells should %s be the same:\n", t); + STATUS("Transformed: ----------------------------\n"); + cell_print_full(cell); + STATUS("Original: ---------------------------\n"); + cell_print_full(cref); +} + + +static RationalMatrix *random_reindexing(gsl_rng *rng) +{ + int i; + RationalMatrix *tr; + int v[] = {0, 1, 2}; + + tr = rtnl_mtx_new(3, 3); + if ( tr == NULL ) return NULL; + + gsl_ran_shuffle(rng, v, 3, sizeof(int)); + for ( i=0; i<3; i++ ) { + rtnl_mtx_set(tr, i, v[i], rtnl(1, 1)); + } + + return tr; +} + + +static IntegerMatrix *random_permutation(gsl_rng *rng) +{ + int i; + IntegerMatrix *tr; + int v[] = {0, 1, 2}; + + tr = intmat_new(3, 3); + if ( tr == NULL ) return NULL; + + gsl_ran_shuffle(rng, v, 3, sizeof(int)); + for ( i=0; i<3; i++ ) { + intmat_set(tr, i, v[i], 1); + } + + return tr; +} + + +int compare_cell_parameters_and_orientation2(UnitCell *cell1, UnitCell *cell2, + const double ltl, const double atl) +{ + double ax1, ay1, az1, bx1, by1, bz1, cx1, cy1, cz1; + double ax2, ay2, az2, bx2, by2, bz2, cx2, cy2, cz2; + + if ( cell_get_centering(cell1) != cell_get_centering(cell2) ) return 0; + + cell_get_cartesian(cell1, &ax1, &ay1, &az1, + &bx1, &by1, &bz1, + &cx1, &cy1, &cz1); + + cell_get_cartesian(cell2, &ax2, &ay2, &az2, + &bx2, &by2, &bz2, + &cx2, &cy2, &cz2); + + cell_print_full(cell1); + cell_print_full(cell2); + + STATUS("%f\n", rad2deg(atl)); + STATUS("%f\n", rad2deg(angle_between(ax1, ay1, az1, ax2, ay2, az2))); + STATUS("%f\n", rad2deg(angle_between(bx1, by1, bz1, bx2, by2, bz2))); + STATUS("%f\n", rad2deg(angle_between(cx1, cy1, cz1, cx2, cy2, cz2))); + + if ( angle_between(ax1, ay1, az1, ax2, ay2, az2) > atl ) return 0; + if ( angle_between(bx1, by1, bz1, bx2, by2, bz2) > atl ) return 0; + if ( angle_between(cx1, cy1, cz1, cx2, cy2, cz2) > atl ) return 0; + + if ( moduli_check(ax1, ay1, az1, ax2, ay2, az2) > ltl ) return 0; + if ( moduli_check(bx1, by1, bz1, bx2, by2, bz2) > ltl ) return 0; + if ( moduli_check(cx1, cy1, cz1, cx2, cy2, cz2) > ltl ) return 0; + + return 1; +} + + +int main(int argc, char *argv[]) +{ + UnitCell *cell, *cref; + gsl_rng *rng; + int i; + double tols[] = { 0.01, 0.01, 0.01, + deg2rad(1.0), deg2rad(1.0), deg2rad(1.0) }; + + rng = gsl_rng_alloc(gsl_rng_mt19937); + + cref = cell_new_from_parameters(50e-10, 55e-10, 70e-10, + deg2rad(67.0), + deg2rad(70.0), + deg2rad(77.0)); + if ( cref == NULL ) return 1; + + /* Just rotate cell */ + STATUS("Testing plain rotation...\n"); + for ( i=0; i<100; i++ ) { + cell = cell_rotate(cref, random_quaternion(rng)); + if ( cell == NULL ) return 1; + if ( !compare_cell_parameters(cell, cref, tols) ) { + complain(cell, cref, ""); + return 1; + } + if ( compare_cell_parameters_and_orientation(cell, cref, + tols[0], tols[3]) ) + { + complain(cell, cref, "NOT"); + return 1; + } + cell_free(cell); + } + + /* Permute axes but don't rotate */ + STATUS("Testing axis permutation...\n"); + for ( i=0; i<100; i++ ) { + + IntegerMatrix *m; + IntegerMatrix *tr; + + tr = random_permutation(rng); + cell = cell_transform_intmat(cref, tr); + + if ( !compare_permuted_cell_parameters_and_orientation(cell, cref, + tols[0], tols[3], &m) ) + { + complain(cell, cref, ""); + return 1; + } + + if ( compare_cell_parameters(cell, cref, tols) + && !intmat_is_identity(tr) ) + { + complain(cell, cref, "NOT"); + return 1; + } + + cell_free(cell); + intmat_free(tr); + intmat_free(m); + } + + /* Rotate cell and permute axes */ + STATUS("Testing rotation with axis permutation...\n"); + for ( i=0; i<100; i++ ) { + + IntegerMatrix *m; + IntegerMatrix *tr; + UnitCell *cell2; + + cell = cell_rotate(cref, random_quaternion(rng)); + if ( cell == NULL ) return 1; + + tr = random_permutation(rng); + cell2 = cell_transform_intmat(cell, tr); + + if ( !compare_permuted_cell_parameters(cell2, cref, tols, &m) ) { + complain(cell2, cref, ""); + return 1; + } + + if ( compare_permuted_cell_parameters_and_orientation(cell2, cref, + tols[0], tols[3], &m) ) + { + UnitCell *cc; + complain(cell2, cref, "NOT, with just permutation,"); + STATUS("Matrix was (det=%i):\n", intmat_det(m)); + intmat_print(m); + STATUS("Transformed version of cref:\n"); + cc = cell_transform_intmat(cref, m); + cell_print_full(cc); + cell_free(cc); + return 1; + } + + if ( compare_cell_parameters_and_orientation(cell2, cref, + tols[0], tols[3]) ) + { + complain(cell2, cref, "NOT, without any change,"); + return 1; + } + + cell_free(cell); + cell_free(cell2); + intmat_free(tr); + intmat_free(m); + } + + /* Reindex and rotate */ + STATUS("Testing rotation with reindexing...\n"); + for ( i=0; i<100; i++ ) { + + RationalMatrix *m; + RationalMatrix *tr; + UnitCell *cell2; + + cell = cell_rotate(cref, random_quaternion(rng)); + if ( cell == NULL ) return 1; + + tr = random_reindexing(rng); + cell2 = cell_transform_rational(cell, tr); + cell_free(cell); + + if ( !compare_reindexed_cell_parameters(cell2, cref, tols, 0, &m) ) { + complain(cell2, cref, ""); + return 1; + } + cell_free(cell2); + rtnl_mtx_free(tr); + rtnl_mtx_free(m); + } + + /* NB There's no compare_reindexed_cell_parameters_and_orientation */ + + /* Test using vectors */ + + cell_free(cref); + gsl_rng_free(rng); + + return 0; +} |