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-rw-r--r--src/get_hkl.c28
-rw-r--r--src/reflections.c11
2 files changed, 31 insertions, 8 deletions
diff --git a/src/get_hkl.c b/src/get_hkl.c
index 477a2631..2a73f855 100644
--- a/src/get_hkl.c
+++ b/src/get_hkl.c
@@ -34,7 +34,9 @@ static void show_help(const char *s)
"\n"
" -h, --help Display this help message.\n"
"\n"
-" -t, --template=<filename> Only include reflections mentioned in file.\n");
+" -t, --template=<filename> Only include reflections mentioned in file.\n"
+" --poisson Simulate Poisson samples.\n"
+" -o --output=<filename> Output filename (default: stdout).\n");
}
@@ -84,13 +86,15 @@ static void noisify_reflections(double *ref)
for ( l=-INDMAX; l<INDMAX; l++ ) {
double val;
+ int c;
val = lookup_intensity(ref, h, k, l);
- val = poisson_noise(val);
- set_intensity(ref, h, k, l, val);
+ c = poisson_noise(val);
+ set_intensity(ref, h, k, l, c);
}
}
+ progress_bar(h+INDMAX, 2*INDMAX, "Simulating noise");
}
}
@@ -98,21 +102,23 @@ static void noisify_reflections(double *ref)
int main(int argc, char *argv[])
{
int c;
- double *ref, *tref;
+ double *ref;
struct molecule *mol;
char *template = NULL;
int config_noisify = 0;
+ char *output = NULL;
/* Long options */
const struct option longopts[] = {
{"help", 0, NULL, 'h'},
{"template", 1, NULL, 't'},
{"poisson", 0, &config_noisify, 1},
+ {"output", 1, NULL, 'o'},
{0, 0, NULL, 0}
};
/* Short options */
- while ((c = getopt_long(argc, argv, "ht:", longopts, NULL)) != -1) {
+ while ((c = getopt_long(argc, argv, "ht:o:", longopts, NULL)) != -1) {
switch (c) {
case 'h' : {
@@ -125,6 +131,11 @@ int main(int argc, char *argv[])
break;
}
+ case 'o' : {
+ output = strdup(optarg);
+ break;
+ }
+
case 0 : {
break;
}
@@ -141,6 +152,9 @@ int main(int argc, char *argv[])
ref = ideal_intensities(mol->reflections);
if ( template != NULL ) {
+
+ double *tref;
+
tref = template_reflections(ref, template);
if ( tref == NULL ) {
ERROR("Couldn't read template file!\n");
@@ -148,12 +162,12 @@ int main(int argc, char *argv[])
}
free(ref);
ref = tref;
+
}
if ( config_noisify ) noisify_reflections(ref);
- write_reflections("results/ideal-reflections.hkl", NULL, tref, 1,
- mol->cell);
+ write_reflections(output, NULL, ref, 1, mol->cell);
return 0;
}
diff --git a/src/reflections.c b/src/reflections.c
index 5790b543..26a5d2b8 100644
--- a/src/reflections.c
+++ b/src/reflections.c
@@ -27,7 +27,16 @@ void write_reflections(const char *filename, unsigned int *counts,
FILE *fh;
signed int h, k, l;
- fh = fopen(filename, "w");
+ if ( filename == NULL ) {
+ fh = stdout;
+ } else {
+ fh = fopen(filename, "w");
+ }
+
+ if ( fh == NULL ) {
+ ERROR("Couldn't open output file!\n");
+ return;
+ }
/* Write spacings and angle if zone axis pattern */
if ( zone_axis ) {