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-rw-r--r--src/process_hkl.c35
1 files changed, 25 insertions, 10 deletions
diff --git a/src/process_hkl.c b/src/process_hkl.c
index fda02137..730fa14d 100644
--- a/src/process_hkl.c
+++ b/src/process_hkl.c
@@ -79,6 +79,8 @@ static void show_help(const char *s)
" --no-polarisation Disable polarisation correction.\n"
" --min-measurements=<n> Require at least <n> measurements before a\n"
" reflection appears in the output. Default: 2\n"
+" --min-snr=<n> Require individual intensity measurements to\n"
+" have I > n * sigma(I). Default: -infinity.\n"
);
}
@@ -177,7 +179,7 @@ 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)
+ int config_nopolar, double min_snr)
{
Reflection *refl;
RefListIterator *iter;
@@ -208,6 +210,12 @@ static int merge_crystal(RefList *model, struct image *image, Crystal *cr,
double w;
double temp, delta, R, mean, M2, sumweight;
+ refl_intensity = scale * get_intensity(refl);
+ refl_sigma = scale * get_esd_intensity(refl);
+ w = 1.0;//pow(refl_sigma, -2.0);
+
+ if ( refl_intensity < min_snr * refl_sigma ) continue;
+
get_indices(refl, &h, &k, &l);
/* Put into the asymmetric unit for the target group */
@@ -218,10 +226,6 @@ static int merge_crystal(RefList *model, struct image *image, Crystal *cr,
model_version = add_refl(model, h, k, l);
}
- refl_intensity = scale * get_intensity(refl);
- refl_sigma = scale * get_esd_intensity(refl);
- w = 1.0;//pow(refl_sigma, -2.0);
-
mean = get_intensity(model_version);
sumweight = get_temp1(model_version);
M2 = get_temp2(model_version);
@@ -271,7 +275,7 @@ static int merge_all(Stream *st, RefList *model, RefList *reference,
double *hist_vals, signed int hist_h,
signed int hist_k, signed int hist_l,
int *hist_i, int config_nopolar, int min_measurements,
- int start_after, int stop_after)
+ double min_snr, int start_after, int stop_after)
{
int rval;
int n_images = 0;
@@ -305,7 +309,7 @@ static int merge_all(Stream *st, RefList *model, RefList *reference,
n_crystals++;
r = merge_crystal(model, &image, cr, reference, sym,
hist_vals, hist_h, hist_k, hist_l,
- hist_i, config_nopolar);
+ hist_i, config_nopolar, min_snr);
if ( r == 0 ) n_crystals_used++;
@@ -375,6 +379,7 @@ int main(int argc, char *argv[])
int r;
int start_after = 0;
int stop_after = 0;
+ double min_snr = -INFINITY;
/* Long options */
const struct option longopts[] = {
@@ -393,6 +398,7 @@ int main(int argc, char *argv[])
{"histogram", 1, NULL, 'g'},
{"hist-parameters", 1, NULL, 'z'},
{"min-measurements", 1, NULL, 2},
+ {"min-snr", 1, NULL, 3},
{0, 0, NULL, 0}
};
@@ -446,13 +452,22 @@ int main(int argc, char *argv[])
case 2 :
errno = 0;
- min_measurements = strtod(optarg, &rval);
+ min_measurements = strtol(optarg, &rval, 10);
if ( *rval != '\0' ) {
ERROR("Invalid value for --min-measurements.\n");
return 1;
}
break;
+ case 3 :
+ errno = 0;
+ min_snr = strtod(optarg, &rval);
+ if ( *rval != '\0' ) {
+ ERROR("Invalid value for --min-snr.\n");
+ return 1;
+ }
+ break;
+
case '?' :
break;
@@ -533,7 +548,7 @@ 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,
+ &hist_i, config_nopolar, min_measurements, min_snr,
start_after, stop_after);
fprintf(stderr, "\n");
if ( r ) {
@@ -561,7 +576,7 @@ 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,
+ config_nopolar, min_measurements, min_snr,
start_after, stop_after);
fprintf(stderr, "\n");
if ( r ) {