diff options
Diffstat (limited to 'src')
| -rw-r--r-- | src/compare_hkl.c | 26 |
1 files changed, 25 insertions, 1 deletions
diff --git a/src/compare_hkl.c b/src/compare_hkl.c index 5ce003fa..81f12c94 100644 --- a/src/compare_hkl.c +++ b/src/compare_hkl.c @@ -1125,7 +1125,7 @@ int main(int argc, char *argv[]) char *bfile = NULL; char *sym_str = NULL; SymOpList *sym; - int ncom, nrej, nneg, nres, nbij, ncen; + int ncom, nrej, nmul, nneg, nres, nbij, ncen; RefList *list1_acc; RefList *list2_acc; RefList *list1; @@ -1149,6 +1149,7 @@ int main(int argc, char *argv[]) double min_I = +INFINITY; double max_I = -INFINITY; float highres, lowres; + int mul_cutoff = 0; /* Long options */ const struct option longopts[] = { @@ -1164,6 +1165,7 @@ int main(int argc, char *argv[]) {"shell-file", 1, NULL, 7}, {"highres", 1, NULL, 8}, {"lowres", 1, NULL, 9}, + {"min-measurements", 1, NULL, 11}, {"ignore-negs", 0, &config_ignorenegs, 1}, {"zero-negs", 0, &config_zeronegs, 1}, {"intensity-shells", 0, &config_intshells, 1}, @@ -1260,6 +1262,13 @@ int main(int argc, char *argv[]) rmin_fix = 1.0 / (lowres/1e10); break; + case 11 : + if ( sscanf(optarg, "%i", &mul_cutoff) != 1 ) { + ERROR("Invalid value for --min-measurements\n"); + return 1; + } + break; + case '?' : break; @@ -1413,6 +1422,7 @@ int main(int argc, char *argv[]) /* Select reflections to be used */ ncom = 0; nrej = 0; + nmul = 0; nneg = 0; nres = 0; nbij = 0; @@ -1426,6 +1436,7 @@ int main(int argc, char *argv[]) signed int h, k, l; double val1, val2; double esd1, esd2; + int mul1, mul2; Reflection *refl2; Reflection *refl1_acc; Reflection *refl2_acc; @@ -1441,6 +1452,9 @@ int main(int argc, char *argv[]) esd1 = get_esd_intensity(refl1); esd2 = get_esd_intensity(refl2); + mul1 = get_redundancy(refl1); + mul2 = get_redundancy(refl2); + if ( (val1 < sigma_cutoff * esd1) || (val2 < sigma_cutoff * esd2) ) { @@ -1453,6 +1467,11 @@ int main(int argc, char *argv[]) continue; } + if ( (mul1 < mul_cutoff) || (mul2 < mul_cutoff) ) { + nmul++; + continue; + } + if ( config_zeronegs ) { int d = 0; if ( val1 < 0.0 ) { @@ -1544,6 +1563,11 @@ int main(int argc, char *argv[]) " negative intensities which were set to zero.\n", nneg); } + if ( nmul > 0 ) { + STATUS("%i reflection pairs rejected because either or both" + " versions had too few measurements.\n", nmul); + } + if ( nres > 0 ) { STATUS("%i reflection pairs rejected because either or both" " versions were outside the resolution range.\n", nres); |