diff options
| author | Thomas White <taw@bitwiz.org.uk> | 2010-02-02 15:04:41 +0100 |
|---|---|---|
| committer | Thomas White <taw@bitwiz.org.uk> | 2010-02-02 15:04:41 +0100 |
| commit | 9c3d9caa7b6fd066c53abf5773a05a83b30d3688 (patch) | |
| tree | 6fba37776a649eb2e36dd82ad77b25e18d10246c /src/indexamajig.c | |
| parent | d19a20b8c457e7e433dcd18e857de34f3f73f834 (diff) | |
Match the unit cell to a model cell after indexing
Diffstat (limited to 'src/indexamajig.c')
| -rw-r--r-- | src/indexamajig.c | 12 |
1 files changed, 6 insertions, 6 deletions
diff --git a/src/indexamajig.c b/src/indexamajig.c index 1a94882b..245d1a81 100644 --- a/src/indexamajig.c +++ b/src/indexamajig.c @@ -30,6 +30,7 @@ #include "peaks.h" #include "diffraction.h" #include "detector.h" +#include "sfac.h" static void show_help(const char *s) @@ -132,8 +133,9 @@ int main(int argc, char *argv[]) chomp(line); image.features = NULL; - image.molecule = NULL; + image.molecule = load_molecule(); image.data = NULL; + image.indexed_cell = NULL; STATUS("Processing '%s'\n", line); @@ -162,10 +164,8 @@ int main(int argc, char *argv[]) if ( config_noindex ) goto done; /* Calculate orientation matrix (by magic) */ - index_pattern(&image, config_noindex, - config_dirax); - - if ( image.molecule == NULL ) goto done; + index_pattern(&image, config_noindex, config_dirax); + if ( image.indexed_cell == NULL ) goto done; if ( config_nearbragg || config_simulate ) { @@ -186,7 +186,7 @@ int main(int argc, char *argv[]) if ( config_nearbragg ) { /* Read h,k,l,I */ - output_intensities(&image); + output_intensities(&image, image.indexed_cell); } if ( config_simulate ) { |