diff options
author | Thomas White <taw@physics.org> | 2010-03-09 17:10:02 +0100 |
---|---|---|
committer | Thomas White <taw@physics.org> | 2010-03-09 17:10:02 +0100 |
commit | 3aa9048d567fba4c09ca2e14b0e4baf2e525426f (patch) | |
tree | 84a97968f26bd1989afd7509353a9f5802727156 /src | |
parent | de27ef4472410c12dcb15feef6d5e7745a99d21d (diff) |
indexamajig: Tidy up pattern simulation
Diffstat (limited to 'src')
-rw-r--r-- | src/indexamajig.c | 123 |
1 files changed, 69 insertions, 54 deletions
diff --git a/src/indexamajig.c b/src/indexamajig.c index e2f50c4a..9a5f7ca2 100644 --- a/src/indexamajig.c +++ b/src/indexamajig.c @@ -67,6 +67,48 @@ static void show_help(const char *s) } +static void simulate_and_write(struct image *template, struct gpu_context *gctx) +{ + struct image image; + + /* Simulate a diffraction pattern */ + 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; + + /* Detector geometry for the simulation + * - not necessarily the same as the original. */ + image.width = 1024; + image.height = 1024; + image.det = template->det; + + image.lambda = template->lambda; + + image.molecule = template->molecule; + image.molecule->cell = template->indexed_cell; + + if ( gctx != NULL ) { + get_diffraction_gpu(gctx, &image); + } else { + get_diffraction(&image, 8, 8, 8, 0, 0); + } + if ( image.molecule == NULL ) { + ERROR("Couldn't open molecule.pdb\n"); + return; + } + record_image(&image, 0); + + hdf5_write("simulated.h5", image.data, image.width, image.height, + H5T_NATIVE_FLOAT); +} + + int main(int argc, char *argv[]) { int c; @@ -209,70 +251,43 @@ int main(int argc, char *argv[]) /* Perform 'fine' peak search */ search_peaks(&image); - if ( image_feature_count(image.features) > 5 ) { + if ( image_feature_count(image.features) < 5 ) goto done; - if ( config_dumpfound ) dump_peaks(&image); + if ( config_dumpfound ) dump_peaks(&image); - /* Not indexing nor writing xfel.drx? - * Then there's nothing left to do. */ - if ( (!config_writedrx) && (indm == INDEXING_NONE) ) { - goto done; - } + /* Not indexing nor writing xfel.drx? + * Then there's nothing left to do. */ + if ( (!config_writedrx) && (indm == INDEXING_NONE) ) { + goto done; + } - /* Calculate orientation matrix (by magic) */ - if ( config_writedrx || (indm != INDEXING_NONE) ) { - index_pattern(&image, indm, config_nomatch, - config_verbose); - } + /* Calculate orientation matrix (by magic) */ + if ( config_writedrx || (indm != INDEXING_NONE) ) { + index_pattern(&image, indm, config_nomatch, + config_verbose); + } - /* No cell at this point? Then we're done. */ - if ( image.indexed_cell == NULL ) goto done; + /* No cell at this point? Then we're done. */ + if ( image.indexed_cell == NULL ) goto done; - n_hits++; + n_hits++; - /* Measure intensities if requested */ - if ( config_nearbragg ) { - output_intensities(&image, image.indexed_cell); - } + /* Measure intensities if requested */ + if ( config_nearbragg ) { + output_intensities(&image, image.indexed_cell); + } - /* Simulation or intensity measurements both require - * Ewald sphere vectors */ - if ( config_simulate ) { - - /* Simulate a diffraction pattern */ - image.twotheta = NULL; - image.data = NULL; - - /* 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.molecule->cell = image.indexed_cell; - - if ( config_gpu ) { - if ( gctx == NULL ) { - gctx = setup_gpu(0, &image, - image.molecule, - 24, 24, 40); - } - get_diffraction_gpu(gctx, &image); - } else { - get_diffraction(&image, 8, 8, 8, 0, 0); - } - if ( image.molecule == NULL ) { - ERROR("Couldn't open molecule.pdb\n"); - return 1; - } - record_image(&image, 0); - - hdf5_write("simulated.h5", image.data, - image.width, image.height, - H5T_NATIVE_FLOAT); + if ( config_simulate ) { + /* Set up GPU if necessary */ + if ( gctx == NULL ) { + gctx = setup_gpu(0, &image, image.molecule, + 24, 24, 40); } + /* gctx remains NULL if OpenCL isn't available */ + simulate_and_write(&image, gctx); + } done: |