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-rw-r--r--src/indexamajig.c72
1 files changed, 46 insertions, 26 deletions
diff --git a/src/indexamajig.c b/src/indexamajig.c
index 72276198..5cd93c42 100644
--- a/src/indexamajig.c
+++ b/src/indexamajig.c
@@ -67,28 +67,29 @@ static void show_help(const char *s)
}
-static void simulate_and_write(struct image *template,
- struct gpu_context **gctx)
+static struct image *get_simage(struct image *template)
{
- struct image image;
+ struct image *image;
struct panel panels[2];
+ image = malloc(sizeof(*image));
+
/* Simulate a diffraction pattern */
- image.twotheta = NULL;
- image.data = NULL;
- image.det = template->det;
+ image->twotheta = NULL;
+ image->data = NULL;
+ image->det = template->det;
/* View head-on (unit cell is tilted) */
- image.orientation.w = 1.0;
- image.orientation.x = 0.0;
- image.orientation.y = 0.0;
- image.orientation.z = 0.0;
+ image->orientation.w = 1.0;
+ image->orientation.x = 0.0;
+ image->orientation.y = 0.0;
+ image->orientation.z = 0.0;
/* Detector geometry for the simulation
* - not necessarily the same as the original. */
- image.width = 1024;
- image.height = 1024;
- image.det.n_panels = 2;
+ image->width = 1024;
+ image->height = 1024;
+ image->det.n_panels = 2;
/* Upper */
panels[0].min_x = 0;
@@ -110,30 +111,37 @@ static void simulate_and_write(struct image *template,
panels[1].clen = 56.7e-2; /* 56.7 cm */
panels[1].res = 13333.3; /* 75 microns/pixel */
- image.det.panels = panels;
+ image->det.panels = panels;
- image.lambda = ph_en_to_lambda(eV_to_J(1.8e3));
+ image->lambda = ph_en_to_lambda(eV_to_J(1.8e3));
+
+ image->molecule = template->molecule;
+ image->molecule->cell = template->indexed_cell;
+
+ return image;
+}
- image.molecule = template->molecule;
- image.molecule->cell = template->indexed_cell;
+static void simulate_and_write(struct image *simage,
+ struct gpu_context **gctx)
+{
/* Set up GPU if necessary */
if ( (gctx != NULL) && (*gctx == NULL) ) {
- *gctx = setup_gpu(0, &image, image.molecule);
+ *gctx = setup_gpu(0, simage, simage->molecule);
}
if ( (gctx != NULL) && (*gctx != NULL) ) {
- get_diffraction_gpu(*gctx, &image, 24, 24, 40);
+ get_diffraction_gpu(*gctx, simage, 24, 24, 40);
} else {
- get_diffraction(&image, 24, 24, 40, 0, 0);
+ get_diffraction(simage, 24, 24, 40, 0, 0);
}
- if ( image.molecule == NULL ) {
+ if ( simage->molecule == NULL ) {
ERROR("Couldn't open molecule.pdb\n");
return;
}
- record_image(&image, 0);
+ record_image(simage, 0);
- hdf5_write("simulated.h5", image.data, image.width, image.height,
+ hdf5_write("simulated.h5", simage->data, simage->width, simage->height,
H5T_NATIVE_FLOAT);
}
@@ -248,6 +256,7 @@ int main(int argc, char *argv[])
char line[1024];
struct hdfile *hdfile;
+ struct image *simage;
rval = fgets(line, 1023, fh);
if ( rval == NULL ) continue;
@@ -301,20 +310,31 @@ int main(int argc, char *argv[])
n_hits++;
+ simage = get_simage(&image);
+
/* Measure intensities if requested */
if ( config_nearbragg ) {
- output_intensities(&image, image.indexed_cell);
+ /* Use original data (temporarily) */
+ simage->data = image.data;
+ output_intensities(simage, image.indexed_cell);
+ simage->data = NULL;
}
/* Simulate if requested */
if ( config_simulate ) {
if ( config_gpu ) {
- simulate_and_write(&image, &gctx);
+ simulate_and_write(simage, &gctx);
} else {
- simulate_and_write(&image, NULL);
+ simulate_and_write(simage, NULL);
}
}
+ if ( simage != NULL ) {
+ if ( simage->data != NULL ) free(simage->data);
+ if ( simage->twotheta != NULL ) free(simage->twotheta);
+ free(simage);
+ }
+
done:
free(image.data);
image_feature_list_free(image.features);