diff options
Diffstat (limited to 'src')
| -rw-r--r-- | src/ambigator.c | 42 |
1 files changed, 38 insertions, 4 deletions
diff --git a/src/ambigator.c b/src/ambigator.c index 34f68742..6580b97f 100644 --- a/src/ambigator.c +++ b/src/ambigator.c @@ -51,6 +51,7 @@ #include <beam-parameters.h> #include <reflist.h> #include <reflist-utils.h> +#include <cell-utils.h> #include "post-refinement.h" #include "hrs-scaling.h" @@ -70,6 +71,8 @@ static void show_help(const char *s) " -y, --symmetry=<sym> Apparent (\"source\") symmetry.\n" " -e <sym> Actual (\"target\") symmetry.\n" " -n, --iterations=<n> Iterate <n> times.\n" +" --highres=<n> High resolution cutoff in A.\n" +" --lowres=<n> Low resolution cutoff in A.\n" ); } @@ -86,7 +89,8 @@ struct flist }; -static struct flist *asymm_and_merge(RefList *in, const SymOpList *sym) +static struct flist *asymm_and_merge(RefList *in, const SymOpList *sym, + UnitCell *cell, double rmin, double rmax) { Reflection *refl; RefListIterator *iter; @@ -104,9 +108,14 @@ static struct flist *asymm_and_merge(RefList *in, const SymOpList *sym) signed int h, k, l; signed int ha, ka, la; Reflection *cr; + double res; get_indices(refl, &h, &k, &l); + res = 2.0*resolution(cell, h, k, l); + if ( res < rmin ) continue; + if ( res > rmax ) continue; + get_asymm(sym, h, k, l, &ha, &ka, &la); cr = find_refl(asym, ha, ka, la); @@ -285,6 +294,9 @@ int main(int argc, char *argv[]) int *assignments; int *orig_assignments; gsl_rng *rng; + float highres, lowres; + double rmin = 0.0; /* m^-1 */ + double rmax = INFINITY; /* m^-1 */ /* Long options */ const struct option longopts[] = { @@ -294,6 +306,9 @@ int main(int argc, char *argv[]) {"symmetry", 1, NULL, 'y'}, {"iterations", 1, NULL, 'n'}, + {"highres", 1, NULL, 2}, + {"lowres", 1, NULL, 3}, + {0, 0, NULL, 0} }; @@ -328,6 +343,22 @@ int main(int argc, char *argv[]) n_iter = atoi(optarg); break; + case 2 : + if ( sscanf(optarg, "%e", &highres) != 1 ) { + ERROR("Invalid value for --highres\n"); + return 1; + } + rmax = 1.0 / (highres/1e10); + break; + + case 3 : + if ( sscanf(optarg, "%e", &lowres) != 1 ) { + ERROR("Invalid value for --lowres\n"); + return 1; + } + rmin = 1.0 / (lowres/1e10); + break; + case 0 : break; @@ -398,10 +429,10 @@ int main(int argc, char *argv[]) Crystal *cr; RefList *list; + UnitCell *cell; cr = cur.crystals[i]; - - cell_free(crystal_get_cell(cr)); + cell = crystal_get_cell(cr); if ( n_crystals == max_crystals ) { @@ -422,7 +453,10 @@ int main(int argc, char *argv[]) } list = crystal_get_reflections(cr); - crystals[n_crystals] = asymm_and_merge(list, s_sym); + crystals[n_crystals] = asymm_and_merge(list, s_sym, + cell, + rmin, rmax); + cell_free(cell); n_crystals++; reflist_free(list); |