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authorThomas White <taw@physics.org>2014-12-16 09:45:15 +0100
committerThomas White <taw@physics.org>2014-12-16 11:11:23 +0100
commit719ec03ff03e7cbb74eebe46aea9765b1021b9f7 (patch)
treee540f3f0d9eb1f616857736ea46f652bd74147df
parentac047732855fbaf26ea3029400184480fd7d4ae4 (diff)
{check,compare}_hkl: Include min/max bin ranges in shell files
-rw-r--r--src/check_hkl.c10
-rw-r--r--src/compare_hkl.c22
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;