From c1103a3d7f0cdbc06f74c46fdcc02b06264aeb5e Mon Sep 17 00:00:00 2001 From: Thomas White Date: Wed, 20 Jul 2011 18:57:30 +0200 Subject: Make generation work (hopefully) and add unit test --- src/symmetry.c | 131 ++++++++++++++++--------------------------------- tests/.gitignore | 1 + tests/symmetry_check.c | 56 +++++++++++++++++++++ 3 files changed, 98 insertions(+), 90 deletions(-) create mode 100644 tests/symmetry_check.c diff --git a/src/symmetry.c b/src/symmetry.c index 3b995967..b0e430b5 100644 --- a/src/symmetry.c +++ b/src/symmetry.c @@ -235,71 +235,41 @@ static void combine_ops(signed int *h1, signed int *k1, signed int *l1, } -static void expand_all_ops(signed int *hs, signed int *ks, signed int *ls, - int skip, SymOpList *s, SymOpList *expanded) +static void combine_and_add_symop(struct sym_op *opi, int oi, + struct sym_op *opj, + SymOpList *s) { - int i, n; - - n = num_ops(s); - - for ( i=0; iops[i]; - - for ( oi=0; oiorder; oi++ ) { - - int oi_it; - signed int *h_ordered, *k_ordered, *l_ordered; - - h_ordered = malloc(3*sizeof(signed int)); - k_ordered = malloc(3*sizeof(signed int)); - l_ordered = malloc(3*sizeof(signed int)); - assert(h_ordered != NULL); - assert(k_ordered != NULL); - assert(l_ordered != NULL); - - memcpy(h_ordered, hs, 3*sizeof(signed int)); - memcpy(k_ordered, ks, 3*sizeof(signed int)); - memcpy(l_ordered, ls, 3*sizeof(signed int)); + int i; + signed int *h, *k, *l; - /* Apply "opi" this number of times */ - for ( oi_it=0; oi_ith, 3*sizeof(signed int)); + memcpy(k, opj->k, 3*sizeof(signed int)); + memcpy(l, opj->l, 3*sizeof(signed int)); - combine_ops(h_ordered, k_ordered, l_ordered, - opi->h, opi->k, opi->l, - hfs, kfs, lfs); + for ( i=0; ih, opi->k, opi->l, hfs, kfs, lfs); - } - } + memcpy(h, hfs, 3*sizeof(signed int)); + memcpy(k, kfs, 3*sizeof(signed int)); + memcpy(l, lfs, 3*sizeof(signed int)); - STATUS("i=%i, oi=%i\n", i, oi); - STATUS("Creating %3i %3i %3i\n", h_ordered[0], - h_ordered[1], - h_ordered[2]); - STATUS(" %3i %3i %3i\n", k_ordered[0], - k_ordered[1], - k_ordered[2]); - STATUS(" %3i %3i %3i\n", l_ordered[0], - l_ordered[1], - l_ordered[2]); - STATUS("\n"); - add_symop(expanded, h_ordered, k_ordered, l_ordered, 1); + } - } +// STATUS("Creating %3i %3i %3i\n", h[0], h[1], h[2]); +// STATUS(" %3i %3i %3i\n", k[0], k[1], k[2]); +// STATUS(" %3i %3i %3i\n", l[0], l[1], l[2]); - } + add_symop(s, h, k, l, 1); } @@ -308,55 +278,37 @@ static void expand_all_ops(signed int *hs, signed int *ks, signed int *ls, static SymOpList *expand_ops(SymOpList *s) { int n, i; - SymOpList *expanded; + SymOpList *e; - n = num_ops(s); - expanded = new_symoplist(); - if ( expanded == NULL ) return NULL; - expanded->name = strdup(symmetry_name(s)); - STATUS("%i ops to expand.\n", n); + e = new_symoplist(); + if ( e == NULL ) return NULL; + e->name = strdup(symmetry_name(s)); + + add_symop(e, v(1,0,0,0), v(0,1,0,0), v(0,0,0,1), 1); /* I */ + n = num_ops(s); for ( i=0; iops[i]; - STATUS("Op %i, order=%i\n", i, opi->order); - for ( oi=0; oiorder; oi++ ) { + /* Apply op 'i' to all the current ops in the list */ + nj = num_ops(e); + for ( j=0; jh, opi->k, opi->l, - hfs, kfs, lfs); - - memcpy(h_ordered, hfs, 3*sizeof(signed int)); - memcpy(k_ordered, kfs, 3*sizeof(signed int)); - memcpy(l_ordered, lfs, 3*sizeof(signed int)); + int oi; + for ( oi=0; oiorder-1; oi++ ) { + combine_and_add_symop(opi, oi+1, &e->ops[j], e); } - STATUS("Upper: i=%i, oi=%i\n", i, oi); - expand_all_ops(h_ordered, k_ordered, l_ordered, i, - s, expanded); - } } free_symoplist(s); - return expanded; + return e; } @@ -365,7 +317,7 @@ static SymOpList *expand_ops(SymOpList *s) static SymOpList *make_1bar() { SymOpList *new = new_symoplist(); - add_symop(new, v(1,0,0,0), v(0,1,0,0), v(0,0,0,1), 2); /* -I */ + add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,-1), 2); /* -I */ new->name = strdup("-1"); return expand_ops(new); } @@ -374,7 +326,6 @@ static SymOpList *make_1bar() static SymOpList *make_1() { SymOpList *new = new_symoplist(); - add_symop(new, v(1,0,0,0), v(0,1,0,0), v(0,0,0,1), 1); /* I */ new->name = strdup("1"); return expand_ops(new); } diff --git a/tests/.gitignore b/tests/.gitignore index 898fcd89..c2a45f5a 100644 --- a/tests/.gitignore +++ b/tests/.gitignore @@ -4,4 +4,5 @@ list_check gpu_sim_check integration_check pr_gradient_check +symmetry_check .dirstamp diff --git a/tests/symmetry_check.c b/tests/symmetry_check.c new file mode 100644 index 00000000..bda6961e --- /dev/null +++ b/tests/symmetry_check.c @@ -0,0 +1,56 @@ +/* + * symmetry_check.c + * + * Check symmetry + * + * (c) 2011 Thomas White + * + * Part of CrystFEL - crystallography with a FEL + * + */ + + +#ifdef HAVE_CONFIG_H +#include +#endif + + +#include +#include + +#include "../src/symmetry.h" +#include "../src/utils.h" + + +static void check_nequiv(const char *pg, int answer, int *fail) +{ + SymOpList *sym; + int n; + + //STATUS("**************************************** Testing '%s'\n", pg); + + sym = get_pointgroup(pg); + n = num_equivs(sym, NULL); + + if ( n != answer ) { + ERROR("Number of equivalents in '%s' is %i (not %i)\n", + pg, n, answer); + *fail = 1; + } + + free_symoplist(sym); +} + + +int main(int argc, char *argv[]) +{ + int fail = 0; + + check_nequiv( "1", 1, &fail); + check_nequiv( "-1", 2, &fail); + check_nequiv( "2", 2, &fail); + check_nequiv( "m", 2, &fail); + check_nequiv("2/m", 4, &fail); + + return fail; +} -- cgit v1.2.3