diff options
| -rw-r--r-- | src/check_hkl.c | 10 | ||||
| -rw-r--r-- | src/compare_hkl.c | 22 |
2 files changed, 21 insertions, 11 deletions
diff --git a/src/check_hkl.c b/src/check_hkl.c index a5e206c1..69ec34ef 100644 --- a/src/check_hkl.c +++ b/src/check_hkl.c @@ -623,14 +623,15 @@ static void plot_shells(RefList *list, UnitCell *cell, const SymOpList *sym, " of I/sigma(I).\n", nsilly); } - fprintf(fh, "1/d centre # refs Possible Compl " - "Meas Red SNR Std dev Mean d(A)\n"); + fprintf(fh, "Center 1/nm # refs Possible Compl " + "Meas Red SNR Std dev Mean d(A) " + "Min 1/nm Max 1/nm\n"); for ( i=0; i<nshells; i++ ) { double cen; cen = rmins[i] + (rmaxs[i] - rmins[i])/2.0; fprintf(fh, "%10.3f %8i %8i %6.2f %10i %5.1f" - " %5.2f %10.2f %10.2f %8.2f\n", + " %5.2f %10.2f %10.2f %8.2f %10.3f %10.3f\n", cen*1.0e-9, measured[i], possible[i], @@ -639,7 +640,8 @@ static void plot_shells(RefList *list, UnitCell *cell, const SymOpList *sym, (double)measurements[i]/measured[i], snr[i]/(double)snr_measured[i], sqrt(var[i]/measured[i]), - mean[i], (1.0/cen)*1e10); + mean[i], (1.0/cen)*1e10, + rmins[i]*1.0e-9, rmaxs[i]*1.0e-9); } 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; |