diff options
Diffstat (limited to 'src/sfac.c')
| -rw-r--r-- | src/sfac.c | 6 |
1 files changed, 4 insertions, 2 deletions
@@ -490,7 +490,7 @@ void free_molecule(struct molecule *mol) } -double *get_reflections(struct molecule *mol, double en) +double *get_reflections(struct molecule *mol, double en, double res) { double *reflections; double asx, asy, asz; @@ -511,10 +511,12 @@ double *get_reflections(struct molecule *mol, double en) double complex F = 0.0; int i; - double s; + double s, oneoverd; /* We need sin(theta)/lambda = 1/2d */ s = resolution(mol->cell, h, k, l); + oneoverd = 2.0 * s; + if ( oneoverd > res ) continue; /* Atoms are grouped by species for faster calculation */ for ( i=0; i<mol->n_species; i++ ) { |