diff options
Diffstat (limited to 'src')
| -rw-r--r-- | src/process_hkl.c | 38 |
1 files changed, 30 insertions, 8 deletions
diff --git a/src/process_hkl.c b/src/process_hkl.c index 54d0c8b4..d5fba397 100644 --- a/src/process_hkl.c +++ b/src/process_hkl.c @@ -51,6 +51,7 @@ #include "crystal.h" #include "thread-pool.h" #include "geometry.h" +#include "cell-utils.h" static void show_help(const char *s) @@ -83,6 +84,7 @@ static void show_help(const char *s) " have I > n * sigma(I). Default: -infinity.\n" " --max-adu=<n> Maximum peak value. Default: infinity.\n" " --min-res=<n> Merge only crystals which diffract above <n> A.\n" +" --push-res=<n> Integrate higher than apparent resolution cutoff.\n" ); } @@ -199,7 +201,8 @@ static int merge_crystal(RefList *model, struct image *image, Crystal *cr, RefList *reference, const SymOpList *sym, double **hist_vals, signed int hist_h, signed int hist_k, signed int hist_l, int *hist_n, - int config_nopolar, double min_snr, double max_adu) + int config_nopolar, double min_snr, double max_adu, + double push_res) { Reflection *refl; RefListIterator *iter; @@ -229,6 +232,7 @@ static int merge_crystal(RefList *model, struct image *image, Crystal *cr, Reflection *model_version; double w; double temp, delta, R, mean, M2, sumweight; + double res, max_res; refl_intensity = scale * get_intensity(refl); refl_sigma = scale * get_esd_intensity(refl); @@ -242,6 +246,10 @@ static int merge_crystal(RefList *model, struct image *image, Crystal *cr, get_indices(refl, &h, &k, &l); + max_res = push_res + crystal_get_resolution_limit(cr); + res = 2.0*resolution(crystal_get_cell(cr), h, k, l); + if ( res > max_res ) continue; + /* Put into the asymmetric unit for the target group */ get_asymm(sym, h, k, l, &h, &k, &l); @@ -309,7 +317,8 @@ static int merge_all(Stream *st, RefList *model, RefList *reference, signed int hist_k, signed int hist_l, int *hist_i, int config_nopolar, int min_measurements, double min_snr, double max_adu, - int start_after, int stop_after, double min_res) + int start_after, int stop_after, double min_res, + double push_res) { int rval; int n_images = 0; @@ -348,7 +357,7 @@ static int merge_all(Stream *st, RefList *model, RefList *reference, r = merge_crystal(model, &image, cr, reference, sym, hist_vals, hist_h, hist_k, hist_l, hist_i, config_nopolar, min_snr, - max_adu); + max_adu, push_res); if ( r == 0 ) n_crystals_used++; @@ -420,6 +429,7 @@ int main(int argc, char *argv[]) double min_snr = -INFINITY; double max_adu = +INFINITY; double min_res = 0.0; + double push_res = +INFINITY; /* Long options */ const struct option longopts[] = { @@ -427,9 +437,8 @@ int main(int argc, char *argv[]) {"input", 1, NULL, 'i'}, {"output", 1, NULL, 'o'}, {"max-only", 0, &config_maxonly, 1}, - {"output-every", 1, NULL, 'e'}, - {"start-after", 1, NULL, 's'}, - {"stop-after", 1, NULL, 'f'}, + {"start-after", 1, NULL, 's'}, + {"stop-after", 1, NULL, 'f'}, {"sum", 0, &config_sum, 1}, {"scale", 0, &config_scale, 1}, {"no-polarisation", 0, &config_nopolar, 1}, @@ -441,6 +450,8 @@ int main(int argc, char *argv[]) {"min-snr", 1, NULL, 3}, {"max-adu", 1, NULL, 4}, {"min-res", 1, NULL, 5}, + {"push-res", 1, NULL, 6}, + {"res-push", 1, NULL, 6}, /* compat */ {0, 0, NULL, 0} }; @@ -533,6 +544,16 @@ int main(int argc, char *argv[]) min_res = 1e10/min_res; break; + case 6 : + errno = 0; + push_res = strtod(optarg, &rval); + if ( *rval != '\0' ) { + ERROR("Invalid value for --push-res.\n"); + return 1; + } + push_res = push_res*1e9; + break; + case '?' : break; @@ -614,7 +635,7 @@ int main(int argc, char *argv[]) hist_i = 0; r = merge_all(st, model, NULL, sym, &hist_vals, hist_h, hist_k, hist_l, &hist_i, config_nopolar, min_measurements, min_snr, - max_adu, start_after, stop_after, min_res); + max_adu, start_after, stop_after, min_res, push_res); fprintf(stderr, "\n"); if ( r ) { ERROR("Error while reading stream.\n"); @@ -646,7 +667,8 @@ int main(int argc, char *argv[]) r = merge_all(st, model, reference, sym, &hist_vals, hist_h, hist_k, hist_l, &hist_i, config_nopolar, min_measurements, min_snr, - max_adu, start_after, stop_after, min_res); + max_adu, start_after, stop_after, min_res, + push_res); fprintf(stderr, "\n"); if ( r ) { ERROR("Error while reading stream.\n"); |