diff options
Diffstat (limited to 'src/check_hkl.c')
| -rw-r--r-- | src/check_hkl.c | 75 |
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, <est, 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 ) { |