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authorThomas White <taw@physics.org>2010-09-24 17:15:27 +0200
committerThomas White <taw@physics.org>2012-02-22 15:26:59 +0100
commita48a07c11a473112d79a455cb8daa8cf4ba7a2d9 (patch)
tree953d492e4ccc92e6360f79d3fe7f03a958976344 /src/process_hkl.c
parent237f0f65e210812db7566ffd2d95ac2ada65cf34 (diff)
process_hkl: Add another type of scaling
Diffstat (limited to 'src/process_hkl.c')
-rw-r--r--src/process_hkl.c49
1 files changed, 40 insertions, 9 deletions
diff --git a/src/process_hkl.c b/src/process_hkl.c
index 82bbbb74..b9a3fbd6 100644
--- a/src/process_hkl.c
+++ b/src/process_hkl.c
@@ -304,6 +304,13 @@ static void merge_pattern(double *model, ReflItemList *observed,
}
+enum {
+ SCALE_NONE,
+ SCALE_CONSTINT,
+ SCALE_TWOPASS
+};
+
+
static void scale_intensities(const double *model, ReflItemList *model_items,
double *new_pattern, ReflItemList *new_items,
double f0, int f0_valid, const char *sym)
@@ -312,6 +319,7 @@ static void scale_intensities(const double *model, ReflItemList *model_items,
double top = 0.0;
double bot = 0.0;
unsigned int i;
+ const int scaling = SCALE_CONSTINT;
for ( i=0; i<num_items(new_items); i++ ) {
@@ -322,20 +330,43 @@ static void scale_intensities(const double *model, ReflItemList *model_items,
/* 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);
+ switch ( scaling ) {
+ case SCALE_TWOPASS :
+
+ /* 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);
+
+ /* Calculate LSQ estimate of scaling factor */
+ top += i1 * i2;
+ bot += i2 * i2;
+
+ break;
+
+ case SCALE_CONSTINT :
+
+ /* Sum up the intensity in the pattern */
+ i2 = lookup_intensity(new_pattern, it->h, it->k, it->l);
+ top += i2;
- i1 = lookup_intensity(model, hu, ku, lu);
- i2 = lookup_intensity(new_pattern, it->h, it->k, it->l);
+ break;
- top += i1 * i2;
- bot += i2 * i2;
+ }
}
- s = top / bot;
- if ( f0_valid ) printf("%f %f\n", s, f0);
+ switch ( scaling ) {
+ case SCALE_TWOPASS :
+ s = top / bot;
+ break;
+ case SCALE_CONSTINT :
+ s = 1000.0 / top;
+ break;
+ }
+ //if ( f0_valid ) printf("%f %f\n", s, f0);
/* Multiply the new pattern up by "s" */
for ( i=0; i<LIST_SIZE; i++ ) {