diff options
Diffstat (limited to 'src/compare_hkl.c')
| -rw-r--r-- | src/compare_hkl.c | 22 |
1 files changed, 15 insertions, 7 deletions
diff --git a/src/compare_hkl.c b/src/compare_hkl.c index fc00c7d1..29d0746c 100644 --- a/src/compare_hkl.c +++ b/src/compare_hkl.c @@ -776,7 +776,7 @@ static void do_fom(RefList *list1, RefList *list2, UnitCell *cell, t2 = ""; } else { t1 = " 1/d centre"; - t2 = " d / A"; + t2 = " d / A Min 1/nm Max 1/nm"; } switch ( fom ) { @@ -841,8 +841,11 @@ static void do_fom(RefList *list1, RefList *list2, UnitCell *cell, fprintf(fh, "%10.3f %10.2f %10i\n", cen, r*100.0, cts[i]); } else { - fprintf(fh, "%10.3f %10.2f %10i %10.2f\n", - cen*1.0e-9, r*100.0, cts[i], (1.0/cen)*1e10); + fprintf(fh, "%10.3f %10.2f %10i %10.2f " + "%10.3f %10.3f\n", + cen*1.0e-9, r*100.0, cts[i], (1.0/cen)*1e10, + shells->rmins[i]*1.0e-9, + shells->rmaxs[i]*1.0e-9); } break; @@ -854,8 +857,11 @@ static void do_fom(RefList *list1, RefList *list2, UnitCell *cell, fprintf(fh, "%10.3f %10.7f %10i\n", cen, r, cts[i]); } else { - fprintf(fh, "%10.3f %10.7f %10i %10.2f\n", - cen*1.0e-9, r, cts[i], (1.0/cen)*1e10); + fprintf(fh, "%10.3f %10.7f %10i %10.2f " + "%10.3f %10.3f\n", + cen*1.0e-9, r, cts[i], (1.0/cen)*1e10, + shells->rmins[i]*1.0e-9, + shells->rmaxs[i]*1.0e-9); } break; @@ -864,8 +870,10 @@ static void do_fom(RefList *list1, RefList *list2, UnitCell *cell, fprintf(fh, "%10.3f %10.7f %10i\n", cen, r, cts[i]); } else { - fprintf(fh, "%10.3f %10.7f %10i %10.2f\n", - cen*1.0e-9, r, cts[i], (1.0/cen)*1e10); + fprintf(fh, "%10.3f %10.7f %10i %10.2f " + "%10.3f %10.3f\n", + cen*1.0e-9, r, cts[i], (1.0/cen)*1e10, + shells->rmins[i]*1.0e-9, shells->rmaxs[i]*1.0e-9); } break; |