diff options
Diffstat (limited to 'src/pattern_sim.c')
| -rw-r--r-- | src/pattern_sim.c | 16 |
1 files changed, 15 insertions, 1 deletions
diff --git a/src/pattern_sim.c b/src/pattern_sim.c index d0aad29b..e3d675d2 100644 --- a/src/pattern_sim.c +++ b/src/pattern_sim.c @@ -21,6 +21,7 @@ #include "image.h" #include "diffraction.h" +#include "diffraction-gpu.h" #include "cell.h" #include "utils.h" #include "hdf5-file.h" @@ -38,6 +39,7 @@ static void show_help(const char *s) "\n" " -h, --help Display this help message.\n" " --simulation-details Show technical details of the simulation.\n" +" --gpu Use the GPU to speed up the calculation.\n" "\n" " --near-bragg Output h,k,l,I near Bragg conditions.\n" " -n, --number=<N> Generate N images. Default 1.\n" @@ -157,6 +159,7 @@ int main(int argc, char *argv[]) int config_nonoise = 0; int config_nobloom = 0; int config_nosfac = 0; + int config_gpu = 0; int ndone = 0; /* Number of simulations done (images or not) */ int number = 1; /* Number used for filename of image */ int n_images = 1; /* Generate one image by default */ @@ -166,6 +169,7 @@ int main(int argc, char *argv[]) const struct option longopts[] = { {"help", 0, NULL, 'h'}, {"simulation-details", 0, &config_simdetails, 1}, + {"gpu", 0, &config_gpu, 1}, {"near-bragg", 0, &config_nearbragg, 1}, {"random-orientation", 0, NULL, 'r'}, {"number", 1, NULL, 'n'}, @@ -274,11 +278,20 @@ int main(int argc, char *argv[]) image.twotheta = NULL; image.hdr = NULL; - get_diffraction(&image, na, nb, nc, config_nosfac); + if ( config_gpu ) { + get_diffraction_gpu(&image, na, nb, nc, config_nosfac); + } else { + get_diffraction(&image, na, nb, nc, config_nosfac); + } if ( image.molecule == NULL ) { ERROR("Couldn't open molecule.pdb\n"); return 1; } + if ( image.sfacs == NULL ) { + ERROR("Diffraction calculation failed.\n"); + goto skip; + } + record_image(&image, !config_nowater, !config_nonoise, !config_nobloom); @@ -305,6 +318,7 @@ int main(int argc, char *argv[]) free(image.sfacs); free(image.twotheta); +skip: ndone++; if ( n_images && (ndone >= n_images) ) done = 1; |