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-rw-r--r--src/index.c72
1 files changed, 59 insertions, 13 deletions
diff --git a/src/index.c b/src/index.c
index 9b72128a..2029f910 100644
--- a/src/index.c
+++ b/src/index.c
@@ -109,16 +109,37 @@ static void write_drx(struct image *image)
}
-static void write_mosflm(struct image *image)
+struct sptline {
+ double x; /* x coordinate of peak */
+ double y; /* y coordinate of peak */
+ double h; /* height of peak */
+ double s; /* sigma of peak */
+};
+
+/* need to sort mosflm peaks by intensity... */
+static int compare_vals(const void *ap, const void *bp)
+{
+ const struct sptline a = *(struct sptline *)ap;
+ const struct sptline b = *(struct sptline *)bp;
+
+ if ( a.h < b.h ) return 1;
+ if ( a.h > b.h ) return -1;
+ return 0;
+}
+
+/* write .spt file for mosflm */
+static void write_spt(struct image *image)
{
FILE *fh;
int i;
char filename[1024];
- double cl=100; /* fake camera length in mm */
- double pix=0;
- double height=0;
- double sigma=0;
-
+ double fclen=67.8; /* fake camera length in mm */
+ double fpix=0.075; /* fake pixel size in mm */
+ double pix;
+ double height=100;
+ double sigma=1;
+ int nPeaks = image_feature_count(image->features);
+
snprintf(filename, 1023, "xfel-%i.spt", image->id);
fh = fopen(filename, "w");
@@ -127,23 +148,47 @@ static void write_mosflm(struct image *image)
return;
}
- fprintf(fh, "%10d %10d %10.8f %10.6f %10.6f\n", 1, 1, 1, 1, 0);
+ fprintf(fh, "%10d %10d %10.8f %10.6f %10.6f\n", 1, 1, fpix, 1.0, 0.0);
fprintf(fh, "%10d %10d\n", 1, 1);
- fprintf(fh, "%10.5f %10.5f", 0, 0);
+ fprintf(fh, "%10.5f %10.5f\n", 0.0, 0.0);
- for ( i=0; i<image_feature_count(image->features); i++ ) {
+ struct sptline *sptlines;
+ sptlines = malloc(sizeof(struct sptline)*nPeaks);
+
+ for ( i=0; i<nPeaks; i++ ) {
struct imagefeature *f;
-
+
f = image_get_feature(image->features, i);
if ( f == NULL ) continue;
+ struct panel *pan;
+ pan = find_panel(image->det,f->x,f->y);
+ if ( pan == NULL ) continue;
+
+ pix = 1000/pan->res; /* pixel size in mm */
+ height = f->intensity;
+
+ sptlines[i].x = (f->y - pan->cy)*pix*fclen/pan->clen/1000;
+ sptlines[i].y = -(f->x - pan->cx)*pix*fclen/pan->clen/1000;
+ sptlines[i].h = height;
+ sptlines[i].s = sigma;
+
+ }
+
+ qsort(sptlines, nPeaks, sizeof(struct sptline), compare_vals);
+
+ for ( i=0; i<nPeaks; i++ ) {
+
fprintf(fh, "%10.2f %10.2f %10.2f %10.2f %10.2f %10.2f\n",
- f->x, f->y, 0, 0, height, sigma);
-
+ sptlines[i].x, sptlines[i].y,
+ 0.0, 0.0,
+ sptlines[i].h, sptlines[i].s);
+
}
+
fprintf(fh,"%10.2f %10.2f %10.2f %10.2f %10.2f %10.2f\n",
- -999,-999,-999,-999,-999,-999);
+ -999.0,-999.0,-999.0,-999.0,-999.0,-999.0);
fclose(fh);
}
@@ -186,6 +231,7 @@ void index_pattern(struct image *image, UnitCell *cell, IndexingMethod indm,
run_dirax(image);
break;
case INDEXING_MOSFLM :
+ write_spt(image);
run_mosflm(image);
break;
case INDEXING_TEMPLATE :