From bdd926190e83f032d99e2a4946a4fab37cbd6ce3 Mon Sep 17 00:00:00 2001
From: Thomas White <taw@physics.org>
Date: Mon, 29 Mar 2010 14:25:53 +0200
Subject: get_hkl: Generate reflections out to a certain resolution

---
 src/sfac.c | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

(limited to 'src/sfac.c')

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++ ) {
-- 
cgit v1.2.3