diff options
| -rw-r--r-- | src/index.c | 72 |
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 : |