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authorThomas White <taw@physics.org>2012-07-03 17:54:44 +0200
committerThomas White <taw@physics.org>2012-07-03 17:54:44 +0200
commit6734aced8a8b2a94e707e9e243e02675bd4c8c76 (patch)
tree93e751ec18e511c3db5762a954715c5a943b00c6 /src
parente3f98fc792c71dd128378e82e41f1457245fa6b6 (diff)
compare_hkl: Use separate denominators when calculating R-factors in shells
If there are large changes in intensity between shells, the R-factor should reflect it. The old formulation did not have that property. Weak resolution shells would show up with low R-factors because they contributed very little to the overall R-factor, but the actual correspondence between intensities could still be very poor.
Diffstat (limited to 'src')
-rw-r--r--src/compare_hkl.c17
1 files changed, 9 insertions, 8 deletions
diff --git a/src/compare_hkl.c b/src/compare_hkl.c
index b1573d56..2f846087 100644
--- a/src/compare_hkl.c
+++ b/src/compare_hkl.c
@@ -107,7 +107,7 @@ static void plot_shells(RefList *list1, RefList *list2, double scale,
Reflection *refl1;
RefListIterator *iter;
FILE *fh;
- double den;
+ double den[NBINS];
int ctot, nout;
if ( cell == NULL ) {
@@ -117,6 +117,7 @@ static void plot_shells(RefList *list1, RefList *list2, double scale,
for ( i=0; i<NBINS; i++ ) {
num[i] = 0.0;
+ den[i] = 0.0;
cts[i] = 0;
measured[i] = 0;
measurements[i] = 0;
@@ -162,7 +163,7 @@ static void plot_shells(RefList *list1, RefList *list2, double scale,
STATUS("Shell %i: %f to %f\n", NBINS-1,
rmins[NBINS-1]/1e9, rmaxs[NBINS-1]/1e9);
- den = 0.0; ctot = 0; nout = 0;
+ ctot = 0; nout = 0;
for ( refl1 = first_refl(list1, &iter);
refl1 != NULL;
refl1 = next_refl(refl1, iter) )
@@ -202,18 +203,18 @@ static void plot_shells(RefList *list1, RefList *list2, double scale,
switch ( config_shells ) {
case R_SHELL_RSPLIT :
- num[bin] += fabs(i1 - scale*i2);
- den += i1 + scale*i2;
+ num[bin] += fabs(i1 - i2);
+ den[bin] += i1 + i2;
break;
case R_SHELL_R1I :
num[bin] += fabs(i1 - scale*i2);
- den += i1;
+ den[bin] += i1;
break;
case R_SHELL_R1F :
num[bin] += fabs(f1 - scale*f2);
- den += f1;
+ den[bin] += f1;
break;
default : break;
@@ -263,12 +264,12 @@ static void plot_shells(RefList *list1, RefList *list2, double scale,
switch ( config_shells ) {
case R_SHELL_RSPLIT :
- r = (2.0*(num[i]/den)*((double)ctot/cts[i]))/sqrt(2.0);
+ r = 2.0*(num[i]/den[i]) / sqrt(2.0);
break;
case R_SHELL_R1I :
case R_SHELL_R1F :
- r = (num[i]/den) * ((double)ctot/cts[i]);
+ r = num[i]/den[i];
break;
default :