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authorThomas White <taw@physics.org>2014-04-03 15:39:23 +0200
committerThomas White <taw@physics.org>2014-04-03 15:39:23 +0200
commite619466c35a54ee630abc9520c7246266dbee1e5 (patch)
tree480087bc2ed66f7c2ff984af6f8c9a5fa8ffb988 /src/check_hkl.c
parent81145ca15e5e2002283ccb9652b555d23be46451 (diff)
check_hkl: Add (and honour) --lowres and --highres
Diffstat (limited to 'src/check_hkl.c')
-rw-r--r--src/check_hkl.c75
1 files changed, 72 insertions, 3 deletions
diff --git a/src/check_hkl.c b/src/check_hkl.c
index 3971dd59..1e6bdb84 100644
--- a/src/check_hkl.c
+++ b/src/check_hkl.c
@@ -56,8 +56,10 @@ static void show_help(const char *s)
" -h, --help Display this help message.\n"
" -y, --symmetry=<sym> The symmetry of the input file.\n"
" -p, --pdb=<filename> PDB file to use.\n"
-" --rmin=<res> Lower resolution limit (1/d in m^-1).\n"
-" --rmax=<res> Upper resolution limit (1/d in m^-1).\n"
+" --rmin=<res> Low resolution cutoff (1/d in m^-1).\n"
+" --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"
" --sigma-cutoff=<n> Discard reflections with I/sigma(I) < n.\n"
" --nshells=<n> Use <n> resolution shells or bins.\n"
" --wilson Calculate a Wilson plot\n"
@@ -665,6 +667,28 @@ static void plot_shells(RefList *list, UnitCell *cell, const SymOpList *sym,
}
+static void check_highres()
+{
+ static int have = 0;
+ if ( have ) {
+ ERROR("You cannot use --rmax and --highres at the same time.\n");
+ exit(1);
+ }
+ have = 1;
+}
+
+
+static void check_lowres()
+{
+ static int have = 0;
+ if ( have ) {
+ ERROR("You cannot use --rmin and --lowres at the same time.\n");
+ exit(1);
+ }
+ have = 1;
+}
+
+
int main(int argc, char *argv[])
{
int c;
@@ -689,6 +713,8 @@ int main(int argc, char *argv[])
int ignorenegs = 0;
int zeronegs = 0;
int nneg = 0;
+ int nres = 0;
+ float highres, lowres;
/* Long options */
const struct option longopts[] = {
@@ -702,6 +728,8 @@ int main(int argc, char *argv[])
{"sigma-cutoff", 1, NULL, 4},
{"nshells", 1, NULL, 5},
{"shell-file", 1, NULL, 6},
+ {"highres", 1, NULL, 7},
+ {"lowres", 1, NULL, 8},
{"wilson", 0, &wilson, 1},
{"ltest", 0, &ltest, 1},
@@ -732,6 +760,7 @@ int main(int argc, char *argv[])
break;
case 2 :
+ check_lowres();
if ( sscanf(optarg, "%e", &rmin_fix) != 1 ) {
ERROR("Invalid value for --rmin\n");
return 1;
@@ -739,6 +768,7 @@ int main(int argc, char *argv[])
break;
case 3 :
+ check_highres();
if ( sscanf(optarg, "%e", &rmax_fix) != 1 ) {
ERROR("Invalid value for --rmax\n");
return 1;
@@ -764,6 +794,24 @@ int main(int argc, char *argv[])
shell_file = strdup(optarg);
break;
+ case 7 :
+ check_highres();
+ if ( sscanf(optarg, "%e", &highres) != 1 ) {
+ ERROR("Invalid value for --highres\n");
+ return 1;
+ }
+ rmax_fix = 1.0 / (highres/1e10);
+ break;
+
+ case 8 :
+ check_lowres();
+ if ( sscanf(optarg, "%e", &lowres) != 1 ) {
+ ERROR("Invalid value for --lowres\n");
+ return 1;
+ }
+ rmin_fix = 1.0 / (lowres/1e10);
+ break;
+
case '?' :
break;
@@ -842,6 +890,22 @@ int main(int argc, char *argv[])
nneg++;
}
+ if ( rmin_fix > 0.0 ) {
+ double res = 2.0*resolution(cell, h, k, l);
+ if ( res < rmin_fix ) {
+ nres++;
+ continue;
+ }
+ }
+
+ if ( rmax_fix > 0.0 ) {
+ double res = 2.0*resolution(cell, h, k, l);
+ if ( res > rmax_fix ) {
+ nres++;
+ continue;
+ }
+ }
+
if ( ig ) continue;
new = add_refl(list, h, k, l);
@@ -858,7 +922,12 @@ int main(int argc, char *argv[])
}
if ( zeronegs && (nneg > 0) ) {
- STATUS("Set %i negative intensities to zerp\n", nneg);
+ STATUS("Set %i negative intensities to zero\n", nneg);
+ }
+
+ if ( nres > 0 ) {
+ STATUS("%i reflections rejected because they were outside the "
+ "resolution range.\n", nres);
}
if ( wilson ) {