1 files changed, 121 insertions, 0 deletions

diff --git a/src/mosflm.c b/src/mosflm.c
index 40780451..974b82c5 100644
--- a/src/mosflm.c
+++ b/src/mosflm.c
@@ -102,6 +102,124 @@ static int read_newmat(const char * filename, struct image *image)
 }
 
 
+/* write .spt file for mosflm */
+/* need to sort mosflm peaks by intensity... */
+struct sptline {
+	double x; /* x coordinate of peak */
+	double y; /* y coordinate of peak */
+	double h; /* height of peak */
+	double s; /* sigma of peak */
+};
+
+
+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;
+}
+
+
+static void write_spt(struct image *image)
+{
+	FILE *fh;
+	int i;
+	char filename[1024];
+	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");
+	if ( !fh ) {
+		ERROR("Couldn't open temporary file xfel.spt\n");
+		return;
+	}
+
+	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\n", 0.0, 0.0);
+
+	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",
+		        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",
+	           -999.0,-999.0,-999.0,-999.0,-999.0,-999.0);
+	fclose(fh);
+}
+
+
+/* Write a dummy 1x1 pixel image file for mosflm.  Without post refinement,
+ * mosflm will ignore this, but it must be present. */
+static void write_img(struct image *image)
+{
+	FILE *fh;
+	char filename[1024];
+	unsigned short int * intimage;
+
+	intimage = malloc(sizeof(unsigned short int));
+	intimage[0] = 1;
+
+	snprintf(filename, 1023, "xfel-%i_001.img", image->id);
+
+	fh = fopen(filename, "w");
+	if ( !fh ) {
+		ERROR("Couldn't open temporary file xfel.spt\n");
+		return;
+	}
+
+	fprintf(fh,"{\nHEADER_BYTES=512;\n");
+	fprintf(fh,"BYTE_ORDER=little_endian;\n");
+	fprintf(fh,"TYPE=unsigned_short;\n");
+	fprintf(fh,"DIM=2;\n");
+	fprintf(fh,"SIZE1=1;\n");
+	fprintf(fh,"SIZE2=1;\n");
+	fprintf(fh,"}\n");
+	while ( ftell(fh) < 512 ) { fprintf(fh," "); };
+	fwrite(intimage,sizeof(unsigned short int),1,fh);
+	fclose(fh);
+}
+
+
 void run_mosflm(struct image *image, UnitCell *cell)
 {
 	int i,j;
@@ -113,6 +231,9 @@ void run_mosflm(struct image *image, UnitCell *cell)
 	char newmatfile[128];
 	int fail;
 
+	write_spt(image);
+	write_img(image); /* dummy image */
+
 	wavelength = image->lambda*1e10;
 	cell_get_parameters(cell, &a, &b, &c, &alpha, &beta, &gamma);
 	sg = cell_get_spacegroup(cell);