From 2f515b4fe79633279baf989191fc3c1e04f56175 Mon Sep 17 00:00:00 2001
From: Thomas White <taw@physics.org>
Date: Mon, 29 Mar 2010 16:15:57 +0200
Subject: get_hkl: Only *save* reflections out to a certain resolution

---
 src/get_hkl.c | 10 ++++++++--
 src/sfac.c    |  4 +++-
 src/sfac.h    |  3 ++-
 3 files changed, 13 insertions(+), 4 deletions(-)

(limited to 'src')

diff --git a/src/get_hkl.c b/src/get_hkl.c
index d59af595..5e27f2a1 100644
--- a/src/get_hkl.c
+++ b/src/get_hkl.c
@@ -109,6 +109,7 @@ int main(int argc, char *argv[])
 	int config_za = 0;
 	char *output = NULL;
 	unsigned int *counts;
+	unsigned int *cts;
 	signed int h, k, l;
 
 	/* Long options */
@@ -153,7 +154,8 @@ int main(int argc, char *argv[])
 	}
 
 	mol = load_molecule();
-	ideal_ref = get_reflections(mol, eV_to_J(1790.0), 1/(0.6e-9));
+	cts = new_list_count();
+	ideal_ref = get_reflections(mol, eV_to_J(1790.0), 1/(0.6e-9), cts);
 
 	counts = new_list_count();
 
@@ -166,10 +168,14 @@ int main(int argc, char *argv[])
 
 	} else {
 
+		/* No template? Then only mark reflections which were
+		 * calculated. */
 		for ( h=-INDMAX; h<=INDMAX; h++ ) {
 		for ( k=-INDMAX; k<=INDMAX; k++ ) {
 		for ( l=-INDMAX; l<=INDMAX; l++ ) {
-			set_count(counts, h, k, l, 1);
+			unsigned int c;
+			c = lookup_count(cts, h, k, l);
+			set_count(counts, h, k, l, c);
 		}
 		}
 		}
diff --git a/src/sfac.c b/src/sfac.c
index dcb49110..3d39fa42 100644
--- a/src/sfac.c
+++ b/src/sfac.c
@@ -490,7 +490,8 @@ void free_molecule(struct molecule *mol)
 }
 
 
-double *get_reflections(struct molecule *mol, double en, double res)
+double *get_reflections(struct molecule *mol, double en, double res,
+                        unsigned int *counts)
 {
 	double *reflections;
 	double asx, asy, asz;
@@ -553,6 +554,7 @@ double *get_reflections(struct molecule *mol, double en, double res)
 		}
 
 		set_intensity(reflections, h, k, l, pow(cabs(F), 2.0));
+		set_count(counts, h, k, l, 1);
 
 	}
 	progress_bar((k+INDMAX)+IDIM*(h+INDMAX), IDIM*IDIM-1,
diff --git a/src/sfac.h b/src/sfac.h
index 93aeaab8..f6b4874f 100644
--- a/src/sfac.h
+++ b/src/sfac.h
@@ -60,7 +60,8 @@ 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, double res);
+extern double *get_reflections(struct molecule *mol, double en, double res,
+                               unsigned int *counts);
 
 
 #endif	/* SFAC_H */
-- 
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