diff options
Diffstat (limited to 'src/check_hkl.c')
| -rw-r--r-- | src/check_hkl.c | 25 |
1 files changed, 16 insertions, 9 deletions
diff --git a/src/check_hkl.c b/src/check_hkl.c index 8409563f..7b147cf2 100644 --- a/src/check_hkl.c +++ b/src/check_hkl.c @@ -43,6 +43,7 @@ static void show_help(const char *s) " -p, --pdb=<filename> PDB file to use (default: molecule.pdb).\n" " --rmin=<res> Fix lower resolution limit for --shells (m^-1).\n" " --rmax=<res> Fix upper resolution limit for --shells (m^-1).\n" +" --sigma-cutoff=<n> Discard reflections with I/sigma(I) < n.\n" "\n"); } @@ -315,14 +316,16 @@ int main(int argc, char *argv[]) int rej = 0; float rmin_fix = -1.0; float rmax_fix = -1.0; + float sigma_cutoff = -INFINITY; /* Long options */ const struct option longopts[] = { {"help", 0, NULL, 'h'}, {"symmetry", 1, NULL, 'y'}, {"pdb", 1, NULL, 'p'}, - {"rmin", 1, NULL, 2}, - {"rmax", 1, NULL, 3}, + {"rmin", 1, NULL, 2}, + {"rmax", 1, NULL, 3}, + {"sigma-cutoff", 1, NULL, 4}, {0, 0, NULL, 0} }; @@ -359,6 +362,13 @@ int main(int argc, char *argv[]) } break; + case 4 : + if ( sscanf(optarg, "%f", &sigma_cutoff) != 1 ) { + ERROR("Invalid value for --sigma-cutoff\n"); + return 1; + } + break; + default : return 1; } @@ -406,7 +416,6 @@ int main(int argc, char *argv[]) signed int h, k, l; double val, sig; int ig = 0; - double d; Reflection *new; get_indices(refl, &h, &k, &l); @@ -414,21 +423,19 @@ int main(int argc, char *argv[]) val = get_intensity(refl); sig = get_esd_intensity(refl); - if ( val < 3.0 * sig ) { + if ( val < sigma_cutoff * sig ) { rej++; ig = 1; } - d = 0.5/resolution(cell, h, k, l); - if ( d > 55.0e-10 ) ig = 1; - //if ( d < 15.0e-10 ) ig = 1; - - //if ( ig ) continue; + if ( ig ) continue; new = add_refl(list, h, k, l); copy_data(new, refl); } + STATUS("Discarded %i reflections (out of %i) with I/sigma(I) < %f\n", + rej, num_reflections(raw_list), sigma_cutoff); plot_shells(list, cell, sym, rmin_fix, rmax_fix); |