diff options
| author | Thomas White <taw@physics.org> | 2010-02-26 16:47:27 +0100 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2010-02-26 16:54:59 +0100 |
| commit | 7d8662ffe897dc2438141ecc8848863bad9b9d92 (patch) | |
| tree | 46af84456de347220cfcb363c3b4e4ef70362f40 /src/indexamajig.c | |
| parent | 86dd71e8640394f4e4f5aa71b2e5f51f5fea4a11 (diff) | |
Move water calculation to diffraction.c, and work out the consequences
Diffstat (limited to 'src/indexamajig.c')
| -rw-r--r-- | src/indexamajig.c | 7 |
1 files changed, 3 insertions, 4 deletions
diff --git a/src/indexamajig.c b/src/indexamajig.c index 5204b15e..d3cbfcb6 100644 --- a/src/indexamajig.c +++ b/src/indexamajig.c @@ -223,9 +223,8 @@ int main(int argc, char *argv[]) if ( config_nearbragg || config_simulate ) { /* Simulate a diffraction pattern */ - image.sfacs = NULL; image.twotheta = NULL; - image.hdr = NULL; + image.data = NULL; /* View head-on (unit cell is tilted) */ image.orientation.w = 1.0; @@ -255,13 +254,13 @@ int main(int argc, char *argv[]) get_diffraction_gpu(gctx, &image, 8, 8, 8); } else { - get_diffraction(&image, 8, 8, 8, 0); + 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, 0); + record_image(&image, 0); hdf5_write("simulated.h5", image.data, image.width, image.height, |