From a308a13ad39ab0976c3dfdc89e15964b0b9847d1 Mon Sep 17 00:00:00 2001
From: Thomas White <taw@physics.org>
Date: Tue, 5 Oct 2010 20:02:35 +0200
Subject: compare_hkl: More R vs q

---
 src/compare_hkl.c | 32 +++++---------------------------
 1 file changed, 5 insertions(+), 27 deletions(-)

(limited to 'src/compare_hkl.c')

diff --git a/src/compare_hkl.c b/src/compare_hkl.c
index 00d15e9c..f0e8993e 100644
--- a/src/compare_hkl.c
+++ b/src/compare_hkl.c
@@ -29,7 +29,7 @@
 
 
 /* Number of bins for plot of resolution shells */
-#define NBINS (10)
+#define NBINS (50)
 
 
 static void show_help(const char *s)
@@ -51,10 +51,9 @@ static void plot_shells(const double *ref1, const double *ref2,
                         ReflItemList *items, double scale, UnitCell *cell)
 {
 	double num[NBINS];
-	double den[NBINS];
+	double den;
 	double rmin, rmax, rstep;
 	int i;
-	double dentot;
 	FILE *fh;
 
 	if ( cell == NULL ) {
@@ -70,7 +69,6 @@ static void plot_shells(const double *ref1, const double *ref2,
 
 	for ( i=0; i<NBINS; i++ ) {
 		num[i] = 0.0;
-		den[i] = 0.0;
 	}
 
 	rmin = +INFINITY;
@@ -91,27 +89,7 @@ static void plot_shells(const double *ref1, const double *ref2,
 	}
 	rstep = (rmax-rmin) / NBINS;
 
-	dentot = 0.0;
-	for ( i=0; i<num_items(items); i++ ) {
-
-		struct refl_item *it;
-		signed int h, k, l;
-		double i1, i2, f1, f2;
-
-		it = get_item(items, i);
-		h = it->h;  k = it->k;  l = it->l;
-
-		i1 = lookup_intensity(ref1, h, k, l);
-		if ( i1 < 0.0 ) continue;
-		f1 = sqrt(i1);
-		i2 = lookup_intensity(ref2, h, k, l);
-		if ( i2 < 0.0 ) continue;
-		f2 = sqrt(i2);
-
-		dentot += (f1 + f2) / 2.0;
-
-	}
-
+	den = 0.0;
 	for ( i=0; i<num_items(items); i++ ) {
 
 		struct refl_item *it;
@@ -135,7 +113,7 @@ static void plot_shells(const double *ref1, const double *ref2,
 		f2 = sqrt(i2);
 
 		num[bin] += fabs(f1 - f2);
-		den[bin] = dentot;
+		den += (f1 + f2) / 2.0;
 
 	}
 
@@ -143,7 +121,7 @@ static void plot_shells(const double *ref1, const double *ref2,
 
 		double r, cen;
 		cen = rmin + rstep*i + rstep/2.0;
-		r = num[i]/den[i];
+		r = num[i]/den;
 		fprintf(fh, "%f %f\n", cen/1.0e-10, r*100.0);
 
 	}
-- 
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