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authorThomas White <taw@bitwiz.org.uk>2010-09-18 21:26:09 +0200
committerThomas White <taw@physics.org>2012-02-22 15:26:58 +0100
commita19c9ea0e2c5177099f76b6faf3c23418b009af8 (patch)
treefcdb6d2dd148286aaa2c8fa0036d03d5289fc6e4 /src/process_hkl.c
parent391305111771665bc36bb776369c4bcf84341dff (diff)
process_hkl: Make scaling aware of symmetry
Diffstat (limited to 'src/process_hkl.c')
-rw-r--r--src/process_hkl.c42
1 files changed, 31 insertions, 11 deletions
diff --git a/src/process_hkl.c b/src/process_hkl.c
index d78cd2fc..de1f9b09 100644
--- a/src/process_hkl.c
+++ b/src/process_hkl.c
@@ -65,6 +65,8 @@ static void show_help(const char *s)
" -y, --symmetry=<sym> Merge according to point group <sym>.\n"
" --reference=<file> Compare against intensities from <file> when\n"
" scaling or resolving ambiguities.\n"
+" The symmetry of the reference list must be the\n"
+" same as that given with '-y'.\n"
" --outstream=<file> Write an annotated version of the input stream\n"
" to <file>.\n"
);
@@ -304,19 +306,37 @@ static void merge_pattern(double *model, ReflItemList *observed,
static void scale_intensities(const double *model, ReflItemList *model_items,
double *new_pattern, ReflItemList *new_items,
- double f0, int f0_valid)
+ double f0, int f0_valid, const char *sym)
{
double s;
+ double top = 0.0;
+ double bot = 0.0;
unsigned int i;
- ReflItemList *items;
- items = intersection_items(model_items, new_items);
- s = stat_scale_intensity(model, new_pattern, items);
- delete_items(items);
- if ( f0_valid ) printf("%f %f\n", s, f0);
- /* NaN -> abort */
- if ( isnan(s) ) return;
+ for ( i=0; i<num_items(new_items); i++ ) {
+
+ double i1, i2;
+ struct refl_item *it;
+ signed int hu, ku, lu;
+
+ /* Get the next item in the list of new reflections */
+ it = get_item(new_items, i);
+
+ /* Find the (only) partner in the model */
+ find_unique_equiv(model_items, it->h, it->k, it->l, sym,
+ &hu, &ku, &lu);
+
+ i1 = lookup_intensity(model, hu, ku, lu);
+ i2 = lookup_intensity(new_pattern, it->h, it->k, it->l);
+
+ top += i1 * i2;
+ bot += i2 * i2;
+
+ }
+
+ s = top / bot;
+ if ( f0_valid ) printf("%f %f\n", s, f0);
/* Multiply the new pattern up by "s" */
for ( i=0; i<LIST_SIZE; i++ ) {
@@ -389,12 +409,12 @@ static void merge_all(FILE *fh, double **pmodel, ReflItemList **pobserved,
if ( reference == NULL ) {
scale_intensities(model, observed,
new_pattern, items,
- f0, f0_valid);
+ f0, f0_valid, mero);
} else {
scale_intensities(reference_i,
reference,
new_pattern, items,
- f0, f0_valid);
+ f0, f0_valid, mero);
}
}
@@ -412,7 +432,7 @@ static void merge_all(FILE *fh, double **pmodel, ReflItemList **pobserved,
n_patterns++;
clear_items(items);
- progress_bar(n_patterns, n_total_patterns, "Merging");
+ progress_bar(n_patterns, n_total_patterns-1, "Merging");
f0_valid = 0;