diff options
| -rw-r--r-- | src/get_hkl.c | 2 | ||||
| -rw-r--r-- | src/sfac.c | 6 | ||||
| -rw-r--r-- | src/sfac.h | 2 |
3 files changed, 6 insertions, 4 deletions
diff --git a/src/get_hkl.c b/src/get_hkl.c index ec2b898e..d59af595 100644 --- a/src/get_hkl.c +++ b/src/get_hkl.c @@ -153,7 +153,7 @@ int main(int argc, char *argv[]) } mol = load_molecule(); - ideal_ref = get_reflections(mol, eV_to_J(1790.0)); + ideal_ref = get_reflections(mol, eV_to_J(1790.0), 1/(0.6e-9)); counts = new_list_count(); @@ -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++ ) { @@ -60,7 +60,7 @@ extern double complex get_sfac(const char *n, double s, double en); extern struct molecule *load_molecule(void); extern void free_molecule(struct molecule *mol); -extern double *get_reflections(struct molecule *mol, double en); +extern double *get_reflections(struct molecule *mol, double en, double res); #endif /* SFAC_H */ |