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authorThomas White <taw@physics.org>2021-01-22 17:06:34 +0100
committerThomas White <taw@physics.org>2021-01-22 17:06:34 +0100
commit1ea31bb393d7f39fd19ea1f34de12de02a32f1b8 (patch)
treefb8f650eb0e0bfb7277e102c7653e0cb3adad476 /src/compare_hkl.c
parent28253276c24cc129047b4435c58d2bd600a1354c (diff)
compare_hkl: Remove --intensity-shells
No-one uses it, it doubles the complexity of the code, and the manual even warns not to use it.
Diffstat (limited to 'src/compare_hkl.c')
-rw-r--r--src/compare_hkl.c87
1 files changed, 27 insertions, 60 deletions
diff --git a/src/compare_hkl.c b/src/compare_hkl.c
index 1c7865d8..dedef82e 100644
--- a/src/compare_hkl.c
+++ b/src/compare_hkl.c
@@ -74,7 +74,6 @@ static void show_help(const char *s)
" --rmax=<res> High resolution cutoff (1/d in m^-1).\n"
" --lowres=<n> Low resolution cutoff in (d in A).\n"
" --highres=<n> High resolution cutoff in (d in A).\n"
-" --intensity-shells Use shells of intensity instead of resolution.\n"
"\n"
" -h, --help Display this help message.\n"
" --version Print CrystFEL version number and exit.\n"
@@ -85,7 +84,6 @@ static void show_help(const char *s)
static void do_fom(RefList *list1, RefList *list2, UnitCell *cell,
double rmin, double rmax, enum fom_type fom,
int config_unity, int nshells, const char *filename,
- int config_intshells, double min_I, double max_I,
SymOpList *sym)
{
struct fom_shells *shells;
@@ -95,11 +93,7 @@ static void do_fom(RefList *list1, RefList *list2, UnitCell *cell,
const char *t1, *t2;
/* Calculate the bins */
- if ( config_intshells ) {
- shells = fom_make_intensity_shells(min_I, max_I, nshells);
- } else {
- shells = fom_make_resolution_shells(rmin, rmax, nshells);
- }
+ shells = fom_make_resolution_shells(rmin, rmax, nshells);
if ( shells == NULL ) {
ERROR("Failed to set up shells.\n");
@@ -170,13 +164,8 @@ static void do_fom(RefList *list1, RefList *list2, UnitCell *cell,
return;
}
- if ( config_intshells ) {
- t1 = "Relative I ";
- t2 = "";
- } else {
- t1 = " 1/d centre";
- t2 = " d / A Min 1/nm Max 1/nm";
- }
+ t1 = " 1/d centre";
+ t2 = " d / A Min 1/nm Max 1/nm";
switch ( fom ) {
@@ -244,61 +233,41 @@ static void do_fom(RefList *list1, RefList *list2, UnitCell *cell,
case FOM_R2 :
case FOM_RSPLIT :
case FOM_RANO :
- if ( config_intshells ) {
- fprintf(fh, "%10.3f %10.2f %10i\n",
- cen, r*100.0, fctx->cts[i]);
- } else {
- fprintf(fh, "%10.3f %10.2f %10i %10.2f "
- "%10.3f %10.3f\n",
- cen*1.0e-9, r*100.0, fctx->cts[i],
- (1.0/cen)*1e10,
- shells->rmins[i]*1.0e-9,
- shells->rmaxs[i]*1.0e-9);
- }
+ fprintf(fh, "%10.3f %10.2f %10i %10.2f "
+ "%10.3f %10.3f\n",
+ cen*1.0e-9, r*100.0, fctx->cts[i],
+ (1.0/cen)*1e10,
+ shells->rmins[i]*1.0e-9,
+ shells->rmaxs[i]*1.0e-9);
break;
case FOM_CC :
case FOM_CCSTAR :
case FOM_CCANO :
case FOM_CRDANO :
- if ( config_intshells ) {
- fprintf(fh, "%10.3f %10.7f %10i\n",
- cen, r, fctx->cts[i]);
- } else {
- 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,
- shells->rmins[i]*1.0e-9,
- shells->rmaxs[i]*1.0e-9);
- }
+ 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,
+ shells->rmins[i]*1.0e-9,
+ shells->rmaxs[i]*1.0e-9);
break;
case FOM_RANORSPLIT :
- if ( config_intshells ) {
- fprintf(fh, "%10.3f %10.7f %10i\n",
- cen, r, fctx->cts[i]);
- } else {
- 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,
- shells->rmins[i]*1.0e-9,
- shells->rmaxs[i]*1.0e-9);
- }
+ 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,
+ shells->rmins[i]*1.0e-9,
+ shells->rmaxs[i]*1.0e-9);
break;
case FOM_D1SIG :
case FOM_D2SIG :
- if ( config_intshells ) {
- fprintf(fh, "%10.3f %10.2f %10i\n",
- cen, r*100.0, fctx->cts[i]);
- } else {
- fprintf(fh, "%10.3f %10.2f %10i %10.2f "
- "%10.3f %10.3f\n",
- cen*1.0e-9, r*100.0, fctx->cts[i],
- (1.0/cen)*1e10,
- shells->rmins[i]*1.0e-9,
- shells->rmaxs[i]*1.0e-9);
- }
+ fprintf(fh, "%10.3f %10.2f %10i %10.2f "
+ "%10.3f %10.3f\n",
+ cen*1.0e-9, r*100.0, fctx->cts[i],
+ (1.0/cen)*1e10,
+ shells->rmins[i]*1.0e-9,
+ shells->rmaxs[i]*1.0e-9);
break;
}
@@ -358,7 +327,6 @@ int main(int argc, char *argv[])
int config_ignorenegs = 0;
int config_zeronegs = 0;
int config_unity = 0;
- int config_intshells = 0;
int nshells = 10;
char *shell_file = NULL;
double min_I = +INFINITY;
@@ -384,7 +352,6 @@ int main(int argc, char *argv[])
{"min-measurements", 1, NULL, 11},
{"ignore-negs", 0, &config_ignorenegs, 1},
{"zero-negs", 0, &config_zeronegs, 1},
- {"intensity-shells", 0, &config_intshells, 1},
{0, 0, NULL, 0}
};
@@ -665,7 +632,7 @@ int main(int argc, char *argv[])
cell, sym,
anom, rmin_fix, rmax_fix, sigma_cutoff,
config_ignorenegs, config_zeronegs,
- mul_cutoff, &min_I, &max_I);
+ mul_cutoff);
reflist_free(list1);
reflist_free(list2);
@@ -691,7 +658,7 @@ int main(int argc, char *argv[])
rmin/1e9, rmax/1e9, 1e10/rmin, 1e10/rmax);
}
do_fom(list1_acc, list2_acc, cell, rmin, rmax, fom, config_unity,
- nshells, shell_file, config_intshells, min_I, max_I, sym);
+ nshells, shell_file, sym);
free(shell_file);
reflist_free(list1_acc);