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-rw-r--r--src/partial_sim.c67
1 files changed, 46 insertions, 21 deletions
diff --git a/src/partial_sim.c b/src/partial_sim.c
index 7d783f02..82f5b6de 100644
--- a/src/partial_sim.c
+++ b/src/partial_sim.c
@@ -63,7 +63,8 @@ static void mess_up_cell(UnitCell *cell)
/* For each reflection in "partial", fill in what the intensity would be
* according to "full" */
static void calculate_partials(RefList *partial, double osf,
- RefList *full, const char *sym)
+ RefList *full, const char *sym,
+ int random_intensities)
{
Reflection *refl;
RefListIterator *iter;
@@ -76,6 +77,7 @@ static void calculate_partials(RefList *partial, double osf,
Reflection *rfull;
double p;
double Ip;
+ double If;
get_indices(refl, &h, &k, &l);
get_asymm(h, k, l, &h, &k, &l, sym);
@@ -83,11 +85,20 @@ static void calculate_partials(RefList *partial, double osf,
rfull = find_refl(full, h, k, l);
if ( rfull == NULL ) {
- set_redundancy(refl, 0);
- } else {
- Ip = osf * p * get_intensity(rfull);
- set_int(refl, Ip);
+ if ( random_intensities ) {
+ rfull = add_refl(full, h, k, l);
+ If = fabs(gaussian_noise(0.0, 1000.0));
+ set_int(rfull, If);
+ set_redundancy(rfull, 1);
+ } else {
+ set_redundancy(refl, 0);
+ If = 0.0;
+ }
}
+
+ Ip = osf * p * If;
+ set_int(refl, Ip);
+
}
}
@@ -123,7 +134,7 @@ int main(int argc, char *argv[])
char *cellfile = NULL;
struct detector *det = NULL;
struct beam_params *beam = NULL;
- RefList *full;
+ RefList *full = NULL;
char *sym = NULL;
UnitCell *cell = NULL;
struct quaternion orientation;
@@ -131,6 +142,7 @@ int main(int argc, char *argv[])
FILE *ofh;
int n = 2;
int i;
+ int random_intensities = 0;
/* Long options */
const struct option longopts[] = {
@@ -227,20 +239,23 @@ int main(int argc, char *argv[])
free(geomfile);
/* Load (full) reflections */
- if ( input_file == NULL ) {
- ERROR("You must provide a reflection list.\n");
- return 1;
- }
- full = read_reflections(input_file);
- if ( full == NULL ) {
- ERROR("Failed to read reflections from '%s'\n", input_file);
- return 1;
- }
- free(input_file);
- if ( check_list_symmetry(full, sym) ) {
- ERROR("The input reflection list does not appear to"
- " have symmetry %s\n", sym);
- return 1;
+ if ( input_file != NULL ) {
+
+ full = read_reflections(input_file);
+ if ( full == NULL ) {
+ ERROR("Failed to read reflections from '%s'\n",
+ input_file);
+ return 1;
+ }
+ free(input_file);
+ if ( check_list_symmetry(full, sym) ) {
+ ERROR("The input reflection list does not appear to"
+ " have symmetry %s\n", sym);
+ return 1;
+ }
+
+ } else {
+ random_intensities = 1;
}
if ( n < 1 ) {
@@ -271,6 +286,10 @@ int main(int argc, char *argv[])
image.i0_available = 0;
image.filename = malloc(256);
+ if ( random_intensities ) {
+ full = reflist_new();
+ }
+
for ( i=0; i<n; i++ ) {
double osf;
@@ -289,7 +308,8 @@ int main(int argc, char *argv[])
snprintf(image.filename, 255, "dummy.h5");
image.reflections = find_intersections(&image,
image.indexed_cell);
- calculate_partials(image.reflections, osf, full, sym);
+ calculate_partials(image.reflections, osf, full, sym,
+ random_intensities);
/* Give a slightly incorrect cell in the stream */
mess_up_cell(image.indexed_cell);
@@ -302,6 +322,11 @@ int main(int argc, char *argv[])
}
+ if ( random_intensities ) {
+ STATUS("Writing full intensities to partial_sim.hkl\n");
+ write_reflist("partial_sim.hkl", full, cell);
+ }
+
fclose(ofh);
cell_free(cell);
free_detector_geometry(det);