diff options
| -rw-r--r-- | src/indexamajig.c | 72 |
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); |