get_hkl: Generate reflections out to a certain resolution

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();
 
diff --git a/src/sfac.c b/src/sfac.c
index 00bbd6ba..dcb49110 100644
--- a/src/sfac.c
+++ b/src/sfac.c
@@ -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++ ) {
diff --git a/src/sfac.h b/src/sfac.h
index 1367abbd..93aeaab8 100644
--- a/src/sfac.h
+++ b/src/sfac.h
@@ -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 */