From 1d7ab9644999e4ec44bd90fdd249515bf05770b3 Mon Sep 17 00:00:00 2001 From: Thomas White Date: Fri, 23 Nov 2012 11:44:55 +0100 Subject: 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. --- src/compare_hkl.c | 11 +++++++++++ 1 file changed, 11 insertions(+) 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); -- cgit v1.2.3