diff options
| author | Thomas White <taw@physics.org> | 2013-05-02 17:45:20 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2013-05-02 17:45:20 +0200 |
| commit | 0897221e282cdfb66f79b9a9539be504574c2a14 (patch) | |
| tree | 807b16c48c4c922aee7f2f87f1fcb52c8c445abf /src | |
| parent | c6e982e1f966497cf3d8df05f977d3798bf7b1f7 (diff) | |
compare_hkl: Calculate CCano only from acentric reflections
Diffstat (limited to 'src')
| -rw-r--r-- | src/compare_hkl.c | 16 |
1 files changed, 15 insertions, 1 deletions
diff --git a/src/compare_hkl.c b/src/compare_hkl.c index f91e3cee..986b9617 100644 --- a/src/compare_hkl.c +++ b/src/compare_hkl.c @@ -725,7 +725,7 @@ int main(int argc, char *argv[]) char *bfile = NULL; char *sym_str = NULL; SymOpList *sym; - int ncom, nrej, nneg, nres, nbij; + int ncom, nrej, nneg, nres, nbij, ncen; RefList *list1_acc; RefList *list2_acc; RefList *list1; @@ -948,6 +948,7 @@ int main(int argc, char *argv[]) nneg = 0; nres = 0; nbij = 0; + ncen = 0; list1_acc = reflist_new(); list2_acc = reflist_new(); for ( refl1 = first_refl(list1, &iter); @@ -1018,6 +1019,14 @@ int main(int argc, char *argv[]) Reflection *refl1_bij = NULL; Reflection *refl2_bij = NULL; signed int hb, kb, lb; + int centric; + + centric = is_centric(h, k, l, sym); + + if ( centric ) { + ncen++; + continue; + } if ( find_equiv_in_list(list1, -h, -k, -l, sym, &hb, &kb, &lb) ) @@ -1080,6 +1089,11 @@ int main(int argc, char *argv[]) " versions did not have Bijvoet partners.\n", nres); } + if ( ncen > 0 ) { + STATUS("%i reflection pairs rejected because they were" + " centric.\n", ncen); + } + STATUS("%i reflection pairs accepted.\n", ncom); resolution_limits(list1_acc, cell, &rmin, &rmax); |