diff options
| author | Thomas White <taw@physics.org> | 2009-11-19 16:14:02 +0100 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2009-11-19 16:14:02 +0100 |
| commit | cc261b60d06a475f40995e14e83cdd4189b92b0b (patch) | |
| tree | bcad019fb90843c1a4208e35d778704cb8f71428 /src/diffraction.c | |
| parent | a90da1791f73b8b9ddcca28e1865c6ae17a78db2 (diff) | |
Make molecular transform work
Diffstat (limited to 'src/diffraction.c')
| -rw-r--r-- | src/diffraction.c | 3 |
1 files changed, 2 insertions, 1 deletions
diff --git a/src/diffraction.c b/src/diffraction.c index 0fd8dea9..87f2a5f7 100644 --- a/src/diffraction.c +++ b/src/diffraction.c @@ -80,12 +80,13 @@ static double complex molecule_factor(struct molecule *mol, struct threevec q, double en) { int i; - double F = 0.0; + double complex F = 0.0; double s; /* s = sin(theta)/lambda = 1/2d = (1/d)/2.0 */ s = modulus(q.u, q.v, q.w) / 2.0; + /* Atoms are grouped by species for faster calculation */ for ( i=0; i<mol->n_species; i++ ) { double complex sfac; |