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-rw-r--r--src/compare_hkl.c118
1 files changed, 90 insertions, 28 deletions
diff --git a/src/compare_hkl.c b/src/compare_hkl.c
index 2cd7207b..cb5bee38 100644
--- a/src/compare_hkl.c
+++ b/src/compare_hkl.c
@@ -106,55 +106,58 @@ static void do_fom(RefList *list1, RefList *list2, UnitCell *cell,
switch ( fom ) {
case FOM_R1I :
- STATUS("Overall R1(I) = %.2f %%\n", 100.0*fom_overall(fctx));
+ STATUS("Overall R1(I) = %.2f %%\n", 100.0*fom_overall_value(fctx));
break;
case FOM_R1F :
- STATUS("Overall R1(F) = %.2f %%\n", 100.0*fom_overall(fctx));
+ STATUS("Overall R1(F) = %.2f %%\n", 100.0*fom_overall_value(fctx));
break;
case FOM_R2 :
- STATUS("Overall R(2) = %.2f %%\n", 100.0*fom_overall(fctx));
+ STATUS("Overall R(2) = %.2f %%\n", 100.0*fom_overall_value(fctx));
break;
case FOM_RSPLIT :
- STATUS("Overall Rsplit = %.2f %%\n", 100.0*fom_overall(fctx));
+ STATUS("Overall Rsplit = %.2f %%\n", 100.0*fom_overall_value(fctx));
break;
case FOM_CC :
- STATUS("Overall CC = %.7f\n", fom_overall(fctx));
+ STATUS("Overall CC = %.7f\n", fom_overall_value(fctx));
break;
case FOM_CCSTAR :
- STATUS("Overall CC* = %.7f\n", fom_overall(fctx));
+ STATUS("Overall CC* = %.7f\n", fom_overall_value(fctx));
break;
case FOM_CCANO :
- STATUS("Overall CCano = %.7f\n", fom_overall(fctx));
+ STATUS("Overall CCano = %.7f\n", fom_overall_value(fctx));
break;
case FOM_CRDANO :
- STATUS("Overall CRDano = %.7f\n", fom_overall(fctx));
+ STATUS("Overall CRDano = %.7f\n", fom_overall_value(fctx));
break;
case FOM_RANO :
- STATUS("Overall Rano = %.2f %%\n", 100.0*fom_overall(fctx));
+ STATUS("Overall Rano = %.2f %%\n", 100.0*fom_overall_value(fctx));
break;
case FOM_RANORSPLIT :
- STATUS("Overall Rano/Rsplit = %.7f\n", fom_overall(fctx));
+ STATUS("Overall Rano/Rsplit = %.7f\n", fom_overall_value(fctx));
break;
case FOM_D1SIG :
STATUS("Fraction of differences less than 1 sigma = %.7f %%\n",
- 100.0*fom_overall(fctx));
+ 100.0*fom_overall_value(fctx));
break;
case FOM_D2SIG :
STATUS("Fraction of differences less than 2 sigma = %.7f %%\n",
- 100.0*fom_overall(fctx));
+ 100.0*fom_overall_value(fctx));
break;
+ default :
+ ERROR("Unhandled figure of merit type\n");
+ break;
}
@@ -217,14 +220,17 @@ static void do_fom(RefList *list1, RefList *list2, UnitCell *cell,
fprintf(fh, "%s D<2sigma/%% nref%s\n", t1, t2);
break;
+ default :
+ break;
+
}
for ( i=0; i<nshells; i++ ) {
double r, cen;
- cen = fom_shell_label(shells, i);
- r = fom_shell(fctx, i);
+ cen = fom_shell_centre(shells, i);
+ r = fom_shell_value(fctx, i);
switch ( fom ) {
@@ -235,7 +241,8 @@ static void do_fom(RefList *list1, RefList *list2, UnitCell *cell,
case FOM_RANO :
fprintf(fh, "%10.3f %10.2f %10i %10.2f "
"%10.3f %10.3f\n",
- cen*1.0e-9, r*100.0, fctx->cts[i],
+ cen*1.0e-9, r*100.0,
+ fom_shell_num_reflections(fctx, i),
(1.0/cen)*1e10,
shells->rmins[i]*1.0e-9,
shells->rmaxs[i]*1.0e-9);
@@ -247,7 +254,9 @@ static void do_fom(RefList *list1, RefList *list2, UnitCell *cell,
case FOM_CRDANO :
fprintf(fh, "%10.3f %10.7f %10i %10.2f "
"%10.3f %10.3f\n",
- cen*1.0e-9, r, fctx->cts[i], (1.0/cen)*1e10,
+ cen*1.0e-9, r,
+ fom_shell_num_reflections(fctx, i),
+ (1.0/cen)*1e10,
shells->rmins[i]*1.0e-9,
shells->rmaxs[i]*1.0e-9);
break;
@@ -255,7 +264,9 @@ static void do_fom(RefList *list1, RefList *list2, UnitCell *cell,
case FOM_RANORSPLIT :
fprintf(fh, "%10.3f %10.7f %10i %10.2f "
"%10.3f %10.3f\n",
- cen*1.0e-9, r, fctx->cts[i], (1.0/cen)*1e10,
+ cen*1.0e-9, r,
+ fom_shell_num_reflections(fctx, i),
+ (1.0/cen)*1e10,
shells->rmins[i]*1.0e-9,
shells->rmaxs[i]*1.0e-9);
break;
@@ -264,12 +275,16 @@ static void do_fom(RefList *list1, RefList *list2, UnitCell *cell,
case FOM_D2SIG :
fprintf(fh, "%10.3f %10.2f %10i %10.2f "
"%10.3f %10.3f\n",
- cen*1.0e-9, r*100.0, fctx->cts[i],
+ cen*1.0e-9, r*100.0,
+ fom_shell_num_reflections(fctx, i),
(1.0/cen)*1e10,
shells->rmins[i]*1.0e-9,
shells->rmaxs[i]*1.0e-9);
break;
+ default :
+ break;
+
}
}
@@ -311,7 +326,6 @@ int main(int argc, char *argv[])
char *sym_str_fromfile1 = NULL;
char *sym_str_fromfile2 = NULL;
SymOpList *sym;
- int ncom;
RefList *list1_acc;
RefList *list2_acc;
RefList *list1;
@@ -332,6 +346,7 @@ int main(int argc, char *argv[])
float highres, lowres;
int mul_cutoff = 0;
int anom;
+ struct fom_rejections rej;
/* Long options */
const struct option longopts[] = {
@@ -478,7 +493,7 @@ int main(int argc, char *argv[])
" intensities.\n");
ERROR("Please try again with --ignore-negs or"
" --zero-negs.\n");
- exit(1);
+ return 1;
case FOM_R2 :
case FOM_R1I :
@@ -492,6 +507,10 @@ int main(int argc, char *argv[])
case FOM_D1SIG :
case FOM_D2SIG :
break;
+
+ default :
+ ERROR("Unhandled figure of merit!\n");
+ return 1;
}
}
@@ -579,6 +598,10 @@ int main(int argc, char *argv[])
" try again using a non-centrosymmetric point"
" group for '-y'.\n");
return 1;
+
+ default :
+ ERROR("Unhandled figure of merit type!\n");
+ return 1;
}
}
@@ -622,21 +645,60 @@ int main(int argc, char *argv[])
reflist_free(list1_raw);
reflist_free(list2_raw);
- list1_acc = reflist_new();
- list2_acc = reflist_new();
anom = ( (fom == FOM_CCANO) || (fom == FOM_CRDANO)
|| (fom == FOM_RANO) || (fom == FOM_RANORSPLIT) );
- ncom = fom_select_reflections(list1, list2, list1_acc, list2_acc,
- cell, sym,
- anom, rmin_fix, rmax_fix, sigma_cutoff,
- config_ignorenegs, config_zeronegs,
- mul_cutoff);
+ rej = fom_select_reflection_pairs(list1, list2, &list1_acc, &list2_acc,
+ cell, sym,
+ anom, rmin_fix, rmax_fix, sigma_cutoff,
+ config_ignorenegs, config_zeronegs,
+ mul_cutoff);
reflist_free(list1);
reflist_free(list2);
gsl_set_error_handler_off();
- STATUS("%i reflection pairs accepted.\n", ncom);
+ if ( rej.low_snr > 0 ) {
+ STATUS("Discarded %i reflection pairs because either or both"
+ " versions had I/sigma(I) < %f.\n",
+ rej.low_snr, sigma_cutoff);
+ }
+
+ if ( rej.negative_deleted > 0 ) {
+ STATUS("Discarded %i reflection pairs because either or both"
+ " versions had negative intensities.\n",
+ rej.negative_deleted);
+ }
+
+ if ( rej.negative_zeroed > 0 ) {
+ STATUS("For %i reflection pairs, either or both versions had"
+ " negative intensities which were set to zero.\n",
+ rej.negative_zeroed);
+ }
+
+ if ( rej.few_measurements > 0 ) {
+ STATUS("%i reflection pairs rejected because either or both"
+ " versions had too few measurements.\n",
+ rej.few_measurements);
+ }
+
+ if ( rej.outside_resolution_range > 0 ) {
+ STATUS("%i reflection pairs rejected because either or both"
+ " versions were outside the resolution range.\n",
+ rej.outside_resolution_range);
+ }
+
+ if ( rej.no_bijvoet > 0 ) {
+ STATUS("%i reflection pairs rejected because either or both"
+ " versions did not have Bijvoet partners.\n",
+ rej.no_bijvoet);
+ }
+
+ if ( rej.centric > 0 ) {
+ STATUS("%i reflection pairs rejected because they were"
+ " centric.\n", rej.centric);
+ }
+
+ STATUS("%i reflection pairs accepted.\n", rej.common);
resolution_limits(list1_acc, cell, &rmin, &rmax);
resolution_limits(list2_acc, cell, &rmin, &rmax);
generated by cgit v1.2.3 (git 2.25.1) at 2024-11-17 12:31:03 +0000