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authorThomas White <taw@physics.org>2012-11-23 11:44:55 +0100
committerThomas White <taw@physics.org>2012-11-23 11:44:55 +0100
commit1d7ab9644999e4ec44bd90fdd249515bf05770b3 (patch)
tree94b95875733932835d7218a076b6a7957c466d66 /src
parent8c06fcfebab8bf67ee5674ced83942123964ff10 (diff)
compare_hkl: Actually use --rmin/rmax
Previously, they were just used to filter out reflections outside the resolution range, and the bins would be calculated from the resolution limits of whatever was left. Now, the given values are used exactly for calculating the bins.
Diffstat (limited to 'src')
-rw-r--r--src/compare_hkl.c11
1 files changed, 11 insertions, 0 deletions
diff --git a/src/compare_hkl.c b/src/compare_hkl.c
index e8ee0ac1..99ab77f2 100644
--- a/src/compare_hkl.c
+++ b/src/compare_hkl.c
@@ -820,6 +820,17 @@ int main(int argc, char *argv[])
reflist_free(list1);
reflist_free(list2);
+ if ( rmin_fix >= 0.0 ) {
+ rmin = rmin_fix;
+ }
+ if ( rmax_fix >= 0.0 ) {
+ rmax = rmax_fix;
+ }
+ if ( (rmin_fix>=0.0) || (rmax_fix>=0.0) ) {
+ STATUS("Fixed resolution range: %f to %f nm^-1"
+ " (%.2f to %.2f Angstroms).\n",
+ rmin/1e9, rmax/1e9, 1e10/rmin, 1e10/rmax);
+ }
do_fom(list1_acc, list2_acc, cell, rmin, rmax, fom, config_unity,
nshells, shell_file);