diff options
| author | Thomas White <taw@physics.org> | 2010-09-22 17:35:06 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2012-02-22 15:26:59 +0100 |
| commit | c68ee0a5c446023b7f550d723c8f3e8b109b9bc5 (patch) | |
| tree | 49412bb958e032703f63e82ff54c8e66d321a191 /src/compare_hkl.c | |
| parent | 0c5b842c2f991e57df4e8acc2438ffe7ee25e410 (diff) | |
compare_hkl: Reject reflections with low SNR
Diffstat (limited to 'src/compare_hkl.c')
| -rw-r--r-- | src/compare_hkl.c | 29 |
1 files changed, 27 insertions, 2 deletions
diff --git a/src/compare_hkl.c b/src/compare_hkl.c index e10e9567..f2e9a184 100644 --- a/src/compare_hkl.c +++ b/src/compare_hkl.c @@ -142,6 +142,10 @@ int main(int argc, char *argv[]) ReflItemList *i1, *i2, *icommon; int config_luzzati = 0; char *pdb = NULL; + double *esd1; + double *esd2; + int rej1 = 0; + int rej2 = 0; /* Long options */ const struct option longopts[] = { @@ -202,13 +206,15 @@ int main(int argc, char *argv[]) free(pdb); ref1 = new_list_intensity(); - i1 = read_reflections(afile, ref1, NULL, NULL); + esd1 = new_list_sigma(); + i1 = read_reflections(afile, ref1, NULL, NULL, esd1); if ( i1 == NULL ) { ERROR("Couldn't open file '%s'\n", afile); return 1; } ref2 = new_list_intensity(); - i2 = read_reflections(bfile, ref2, NULL, NULL); + esd2 = new_list_sigma(); + i2 = read_reflections(bfile, ref2, NULL, NULL, esd2); if ( i2 == NULL ) { ERROR("Couldn't open file '%s'\n", bfile); return 1; @@ -226,6 +232,8 @@ int main(int argc, char *argv[]) signed int h, k, l; signed int he, ke, le; double val1, val2; + double sig1, sig2; + int ig = 0; it = get_item(i1, i); h = it->h; k = it->k; l = it->l; @@ -238,12 +246,29 @@ int main(int argc, char *argv[]) val1 = lookup_intensity(ref1, h, k, l); val2 = lookup_intensity(ref2, he, ke, le); + sig1 = lookup_sigma(esd1, h, k, l); + sig2 = lookup_sigma(esd2, h, k, l); + + if ( val1 < 3.0 * sig1 ) { + rej1++; + ig = 1; + } + if ( val2 < 3.0 * sig2 ) { + rej2++; + ig = 1; + } + if ( ig ) continue; + set_intensity(ref2_transformed, h, k, l, val2); set_intensity(out, h, k, l, val1/val2); add_item(icommon, h, k, l); } ncom = num_items(icommon); + STATUS("%i reflections with I < 3.0*sigma(I) rejected from '%s'\n", + rej1, afile); + STATUS("%i reflections with I < 3.0*sigma(I) rejected from '%s'\n", + rej2, bfile); STATUS("%i,%i reflections: %i in common\n", num_items(i1), num_items(i2), ncom); |