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/diffraction.c | |
| parent | d19a20b8c457e7e433dcd18e857de34f3f73f834 (diff) | |
Match the unit cell to a model cell after indexing
Diffstat (limited to 'src/diffraction.c')
| -rw-r--r-- | src/diffraction.c | 12 |
1 files changed, 0 insertions, 12 deletions
diff --git a/src/diffraction.c b/src/diffraction.c index eb67e4a8..84206908 100644 --- a/src/diffraction.c +++ b/src/diffraction.c @@ -140,24 +140,12 @@ void get_diffraction(struct image *image, int na, int nb, int nc) double bx, by, bz; double cx, cy, cz; double a, b, c, d; - struct molecule *mtmp; /* Generate the array of reciprocal space vectors in image->qvecs */ if ( image->qvecs == NULL ) { get_ewald(image); } - /* FIXME: Nasty */ - mtmp = load_molecule(); - if ( image->molecule == NULL ) { - image->molecule = mtmp; - } else { - int i; - for ( i=0; i<32; i++ ) { - image->molecule->species[i] = mtmp->species[i]; - } - image->molecule->n_species = mtmp->n_species; - } if ( image->molecule == NULL ) return; cell_get_cartesian(image->molecule->cell, &ax, &ay, &az, |