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authorThomas White <taw@bitwiz.org.uk>2010-10-06 00:04:01 +0200
committerThomas White <taw@physics.org>2012-02-22 15:27:01 +0100
commit3f42fce00b80a8073b3c1d2b7bb24446336dec70 (patch)
treece0d97fa031d7fc450ed6306bb8d7d12b7c348bf /src
parenta308a13ad39ab0976c3dfdc89e15964b0b9847d1 (diff)
compare_hkl: More R vs q
Diffstat (limited to 'src')
-rw-r--r--src/compare_hkl.c11
1 files changed, 9 insertions, 2 deletions
diff --git a/src/compare_hkl.c b/src/compare_hkl.c
index f0e8993e..7b5d85fa 100644
--- a/src/compare_hkl.c
+++ b/src/compare_hkl.c
@@ -51,9 +51,11 @@ static void plot_shells(const double *ref1, const double *ref2,
ReflItemList *items, double scale, UnitCell *cell)
{
double num[NBINS];
+ int cts[NBINS];
double den;
double rmin, rmax, rstep;
int i;
+ int ctot;
FILE *fh;
if ( cell == NULL ) {
@@ -69,6 +71,7 @@ static void plot_shells(const double *ref1, const double *ref2,
for ( i=0; i<NBINS; i++ ) {
num[i] = 0.0;
+ cts[i] = 0;
}
rmin = +INFINITY;
@@ -90,6 +93,7 @@ static void plot_shells(const double *ref1, const double *ref2,
rstep = (rmax-rmin) / NBINS;
den = 0.0;
+ ctot = 0;
for ( i=0; i<num_items(items); i++ ) {
struct refl_item *it;
@@ -104,6 +108,7 @@ static void plot_shells(const double *ref1, const double *ref2,
d = 0.5/resolution(cell, h, k, l);
bin = (d-rmin)/rstep;
+ if ( bin == NBINS ) bin = NBINS-1;
i1 = lookup_intensity(ref1, h, k, l);
if ( i1 < 0.0 ) continue;
@@ -114,6 +119,8 @@ static void plot_shells(const double *ref1, const double *ref2,
num[bin] += fabs(f1 - f2);
den += (f1 + f2) / 2.0;
+ cts[bin]++;
+ ctot++;
}
@@ -121,8 +128,8 @@ static void plot_shells(const double *ref1, const double *ref2,
double r, cen;
cen = rmin + rstep*i + rstep/2.0;
- r = num[i]/den;
- fprintf(fh, "%f %f\n", cen/1.0e-10, r*100.0);
+ r = (num[i]/den)*(ctot/cts[i]);
+ fprintf(fh, "%f %f %i\n", cen*1.0e-9, r*100.0, cts[i]);
}