diff options
Diffstat (limited to 'src/pattern_sim.c')
| -rw-r--r-- | src/pattern_sim.c | 19 |
1 files changed, 8 insertions, 11 deletions
diff --git a/src/pattern_sim.c b/src/pattern_sim.c index 4fd7da66..2ff12226 100644 --- a/src/pattern_sim.c +++ b/src/pattern_sim.c @@ -162,6 +162,7 @@ int main(int argc, char *argv[]) int number = 1; /* Number used for filename of image */ int n_images = 1; /* Generate one image by default */ int done = 0; + UnitCell *cell; /* Long options */ const struct option longopts[] = { @@ -240,7 +241,7 @@ int main(int argc, char *argv[]) image.width = 1024; image.height = 1024; image.lambda = ph_en_to_lambda(eV_to_J(1790.0)); /* Wavelength */ - image.molecule = load_molecule(); + cell = load_cell_from_pdb("molecule.pdb"); #include "geometry-lcls.tmp" @@ -281,7 +282,7 @@ int main(int argc, char *argv[]) image.data = NULL; image.twotheta = NULL; - cell_get_parameters(image.molecule->cell, &a, &b, &c, &d, &d, &d); + cell_get_parameters(cell, &a, &b, &c, &d, &d, &d); STATUS("Particle size = %i x %i x %i (=%5.2f x %5.2f x %5.2f nm)\n", na, nb, nc, na*a/1.0e-9, nb*b/1.0e-9, nc*c/1.0e-9); @@ -290,15 +291,11 @@ int main(int argc, char *argv[]) gctx = setup_gpu(config_nosfac, &image, intensities); } - get_diffraction_gpu(gctx, &image, na, nb, nc); + get_diffraction_gpu(gctx, &image, na, nb, nc, cell); } else { - get_diffraction(&image, na, nb, nc, intensities, + get_diffraction(&image, na, nb, nc, intensities, cell, !config_nowater); } - if ( image.molecule == NULL ) { - ERROR("Couldn't open molecule.pdb\n"); - return 1; - } if ( image.data == NULL ) { ERROR("Diffraction calculation failed.\n"); goto skip; @@ -307,7 +304,7 @@ int main(int argc, char *argv[]) record_image(&image, !config_nonoise); if ( config_nearbragg ) { - output_intensities(&image, image.molecule->cell); + output_intensities(&image, cell); } if ( config_powder ) { @@ -359,8 +356,8 @@ skip: free(image.det.panels); free(powder); - free(image.molecule->reflections); - free(image.molecule); + free(cell); + free(intensities); return 0; } |