diff options
| -rw-r--r-- | src/peaks.c | 46 |
1 files changed, 39 insertions, 7 deletions
diff --git a/src/peaks.c b/src/peaks.c index 840e8c26..8f80e63e 100644 --- a/src/peaks.c +++ b/src/peaks.c @@ -33,6 +33,14 @@ #define MAX_HITS (1024) +/* How close a peak must be to an indexed position to be considered "close" + * for the purposes of double hit detection etc. */ +#define PEAK_CLOSE (30.0) + +/* How close a peak must be to an indexed position to be considered "close" + * for the purposes of integration. */ +#define PEAK_REALLY_CLOSE (10.0) + struct reflhit { signed int h; signed int k; @@ -376,7 +384,8 @@ void output_intensities(struct image *image, UnitCell *cell, int n_hits = 0; int i; int n_found; - int n_close = 0; + int n_indclose = 0; + int n_foundclose = 0; cell_get_cartesian(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz); @@ -468,10 +477,10 @@ void output_intensities(struct image *image, UnitCell *cell, int idx; struct imagefeature *f; - /* Wait.. is there a closer feature which was detected? */ + /* Wait.. is there a really close feature which was detected? */ f = image_feature_closest(image->features, hits[i].x, hits[i].y, &d, &idx); - if ( (f != NULL) && (d < 10.0) ) { + if ( (f != NULL) && (d < PEAK_REALLY_CLOSE) ) { /* f->intensity was measured on the filtered pattern, * so instead re-integrate using old coordinates. @@ -486,20 +495,43 @@ void output_intensities(struct image *image, UnitCell *cell, } - if ( (f != NULL) && (d < 30.0) ) { - n_close++; + if ( (f != NULL) && (d < PEAK_CLOSE) ) { + n_indclose++; } /* Write h,k,l, integrated intensity and centroid coordinates */ printf("%3i %3i %3i %6f (at %5.2f,%5.2f)\n", hits[i].h, hits[i].k, hits[i].l, intensity, x, y); + hits[i].x = x; + hits[i].y = y; + } + n_found = image_feature_count(image->features); + for ( i=0; i<n_found; i++ ) { + + struct imagefeature *f; + int j; + + f = image_get_feature(image->features, i); + + for ( j=0; j<n_hits; j++ ) { + + double d; + + d = pow(hits[j].x-f->x, 2.0) + pow(hits[j].y-f->y, 2.0); + + if ( d < PEAK_CLOSE ) n_foundclose++; + + } + + } - printf("Peak statistics: %i found by peak search. " + printf("Peak statistics: %i peaks found by the peak search out of " + "%i were close to indexed positions. " "%i indexed positions out of %i were close to detected peaks\n", - n_found, n_close, n_hits); + n_foundclose, n_found, n_indclose, n_hits); /* Blank line at end */ printf("\n"); |