aboutsummaryrefslogtreecommitdiff
diff options
context:
space:
mode:
Diffstat
-rw-r--r--src/compare_hkl.c29
-rw-r--r--src/get_hkl.c6
-rw-r--r--src/indexamajig.c3
-rw-r--r--src/pattern_sim.c3
-rw-r--r--src/process_hkl.c2
-rw-r--r--src/reflections.c5
-rw-r--r--src/reflections.h2
-rw-r--r--src/render_hkl.c2
-rw-r--r--src/utils.h5
9 files changed, 47 insertions, 10 deletions
diff --git a/src/compare_hkl.c b/src/compare_hkl.c
index e10e9567..f2e9a184 100644
--- a/src/compare_hkl.c
+++ b/src/compare_hkl.c
@@ -142,6 +142,10 @@ int main(int argc, char *argv[])
ReflItemList *i1, *i2, *icommon;
int config_luzzati = 0;
char *pdb = NULL;
+ double *esd1;
+ double *esd2;
+ int rej1 = 0;
+ int rej2 = 0;
/* Long options */
const struct option longopts[] = {
@@ -202,13 +206,15 @@ int main(int argc, char *argv[])
free(pdb);
ref1 = new_list_intensity();
- i1 = read_reflections(afile, ref1, NULL, NULL);
+ esd1 = new_list_sigma();
+ i1 = read_reflections(afile, ref1, NULL, NULL, esd1);
if ( i1 == NULL ) {
ERROR("Couldn't open file '%s'\n", afile);
return 1;
}
ref2 = new_list_intensity();
- i2 = read_reflections(bfile, ref2, NULL, NULL);
+ esd2 = new_list_sigma();
+ i2 = read_reflections(bfile, ref2, NULL, NULL, esd2);
if ( i2 == NULL ) {
ERROR("Couldn't open file '%s'\n", bfile);
return 1;
@@ -226,6 +232,8 @@ int main(int argc, char *argv[])
signed int h, k, l;
signed int he, ke, le;
double val1, val2;
+ double sig1, sig2;
+ int ig = 0;
it = get_item(i1, i);
h = it->h; k = it->k; l = it->l;
@@ -238,12 +246,29 @@ int main(int argc, char *argv[])
val1 = lookup_intensity(ref1, h, k, l);
val2 = lookup_intensity(ref2, he, ke, le);
+ sig1 = lookup_sigma(esd1, h, k, l);
+ sig2 = lookup_sigma(esd2, h, k, l);
+
+ if ( val1 < 3.0 * sig1 ) {
+ rej1++;
+ ig = 1;
+ }
+ if ( val2 < 3.0 * sig2 ) {
+ rej2++;
+ ig = 1;
+ }
+ if ( ig ) continue;
+
set_intensity(ref2_transformed, h, k, l, val2);
set_intensity(out, h, k, l, val1/val2);
add_item(icommon, h, k, l);
}
ncom = num_items(icommon);
+ STATUS("%i reflections with I < 3.0*sigma(I) rejected from '%s'\n",
+ rej1, afile);
+ STATUS("%i reflections with I < 3.0*sigma(I) rejected from '%s'\n",
+ rej2, bfile);
STATUS("%i,%i reflections: %i in common\n",
num_items(i1), num_items(i2), ncom);
diff --git a/src/get_hkl.c b/src/get_hkl.c
index 8c7db771..a86b1450 100644
--- a/src/get_hkl.c
+++ b/src/get_hkl.c
@@ -238,7 +238,8 @@ int main(int argc, char *argv[])
phases, input_items);
} else {
ideal_ref = new_list_intensity();
- input_items = read_reflections(input, ideal_ref, phases, NULL);
+ input_items = read_reflections(input, ideal_ref, phases,
+ NULL, NULL);
free(input);
}
@@ -275,7 +276,8 @@ int main(int argc, char *argv[])
/* Write out only reflections which are in the template
* (and which we have in the input) */
ReflItemList *template_items;
- template_items = read_reflections(template, NULL, NULL, NULL);
+ template_items = read_reflections(template,
+ NULL, NULL, NULL, NULL);
write_items = intersection_items(input_items, template_items);
delete_items(template_items);
} else {
diff --git a/src/indexamajig.c b/src/indexamajig.c
index 281294f3..8163465b 100644
--- a/src/indexamajig.c
+++ b/src/indexamajig.c
@@ -597,7 +597,8 @@ int main(int argc, char *argv[])
if ( intfile != NULL ) {
ReflItemList *items;
- items = read_reflections(intfile, intensities, NULL, NULL);
+ items = read_reflections(intfile, intensities,
+ NULL, NULL, NULL);
delete_items(items);
} else {
intensities = NULL;
diff --git a/src/pattern_sim.c b/src/pattern_sim.c
index 0d414653..01383161 100644
--- a/src/pattern_sim.c
+++ b/src/pattern_sim.c
@@ -332,7 +332,8 @@ int main(int argc, char *argv[])
}
intensities = new_list_intensity();
phases = new_list_phase();
- items = read_reflections(intfile, intensities, phases, NULL);
+ items = read_reflections(intfile, intensities, phases,
+ NULL, NULL);
free(intfile);
delete_items(items);
}
diff --git a/src/process_hkl.c b/src/process_hkl.c
index a00d1e99..82bbbb74 100644
--- a/src/process_hkl.c
+++ b/src/process_hkl.c
@@ -696,7 +696,7 @@ int main(int argc, char *argv[])
if ( reference != NULL ) {
reference_i = new_list_intensity();
reference_items = read_reflections(reference, reference_i,
- NULL, NULL);
+ NULL, NULL, NULL);
if ( reference_items == NULL ) {
ERROR("Couldn't read '%s'\n", reference);
return 1;
diff --git a/src/reflections.c b/src/reflections.c
index 9a1a2910..4c3cf527 100644
--- a/src/reflections.c
+++ b/src/reflections.c
@@ -102,7 +102,7 @@ void write_reflections(const char *filename, ReflItemList *items,
*/
ReflItemList *read_reflections(const char *filename,
double *intensities, double *phases,
- unsigned int *counts)
+ unsigned int *counts, double *esds)
{
FILE *fh;
char *rval;
@@ -163,6 +163,9 @@ ReflItemList *read_reflections(const char *filename,
if ( counts != NULL ) {
set_count(counts, h, k, l, cts);
}
+ if ( esds != NULL ) {
+ set_sigma(esds, h, k, l, sigma);
+ }
} while ( rval != NULL );
diff --git a/src/reflections.h b/src/reflections.h
index de5feb72..84345260 100644
--- a/src/reflections.h
+++ b/src/reflections.h
@@ -27,7 +27,7 @@ extern void write_reflections(const char *filename, ReflItemList *items,
extern ReflItemList *read_reflections(const char *filename,
double *intensities, double *phases,
- unsigned int *counts);
+ unsigned int *counts, double *esds);
extern double *ideal_intensities(double complex *sfac);
diff --git a/src/render_hkl.c b/src/render_hkl.c
index b6deac2b..5b27e4d5 100644
--- a/src/render_hkl.c
+++ b/src/render_hkl.c
@@ -609,7 +609,7 @@ int main(int argc, char *argv[])
}
ref = new_list_intensity();
cts = new_list_count();
- ReflItemList *items = read_reflections(infile, ref, NULL, cts);
+ ReflItemList *items = read_reflections(infile, ref, NULL, cts, NULL);
if ( ref == NULL ) {
ERROR("Couldn't open file '%s'\n", infile);
return 1;
diff --git a/src/utils.h b/src/utils.h
index dfd1913f..a8461d6a 100644
--- a/src/utils.h
+++ b/src/utils.h
@@ -175,6 +175,11 @@ static inline double angle_between(double x1, double y1, double z1,
#define TYPE unsigned int
#include "list_tmp.h"
+/* As above, but for sigmas */
+#define LABEL(x) x##_sigma
+#define TYPE double
+#include "list_tmp.h"
+
/* ----------- Reflection lists indexed by sequence (not indices) ----------- */
generated by cgit v1.2.3 (git 2.25.1) at 2024-11-10 20:23:30 +0000