diff options
Diffstat (limited to 'libcrystfel')
| -rw-r--r-- | libcrystfel/src/integration.c | 39 |
1 files changed, 26 insertions, 13 deletions
diff --git a/libcrystfel/src/integration.c b/libcrystfel/src/integration.c index 16d5710a..3affd1ab 100644 --- a/libcrystfel/src/integration.c +++ b/libcrystfel/src/integration.c @@ -199,6 +199,10 @@ struct peak_box double sigma; double J; /* Profile scaling factor */ + /* Offsets to final observed position */ + double offs_fs; + double offs_ss; + int rp; /* Reference profile number */ Reflection *refl; @@ -699,8 +703,8 @@ static void observed_position(struct intcontext *ic, struct peak_box *bx, if ( bx->bm[p + ic->w*q] != BM_PK ) continue; bi = boxi(ic, bx, p, q); - num_p += bi*p; - num_q += bi*q; + num_p += bi*(p - ic->halfw); + num_q += bi*(q - ic->halfw); den += bi; } @@ -1099,7 +1103,6 @@ static void measure_all_intensities(IntegrationMethod meth, RefList *list, refl = next_refl(refl, iter) ) { double pfs, pss; - double pos_p, pos_q; signed int h, k, l; struct peak_box *bx; int pn; @@ -1161,12 +1164,7 @@ static void measure_all_intensities(IntegrationMethod meth, RefList *list, fit_bg(&ic, bx); - observed_position(&ic, bx, &pos_p, &pos_q); - pos_p -= ic.halfw; - pos_q -= ic.halfw; - if ( bx->verbose ) { - STATUS("Position error %f %f\n", pos_p, pos_q); - } + observed_position(&ic, bx, &bx->offs_fs, &bx->offs_ss); bx->intensity = tentative_intensity(&ic, bx); set_intensity(refl, bx->intensity); @@ -1211,9 +1209,19 @@ static void measure_all_intensities(IntegrationMethod meth, RefList *list, #endif if ( bg_ok(bx) ) { + + double pfs, pss; + set_intensity(bx->refl, bx->intensity); set_esd_intensity(bx->refl, bx->sigma); set_redundancy(bx->refl, 1); + + /* Update position */ + get_detector_pos(refl, &pfs, &pss); + pfs += bx->offs_fs; + pss += bx->offs_ss; + set_detector_pos(refl, 0.0, pfs, pss); + } } @@ -1482,14 +1490,14 @@ static void integrate_box(struct intcontext *ic, struct peak_box *bx, bi = boxi(ic, bx, p, q); pk_counts++; pk_total += (bi - bg_mean); - fsct += (bi-bg_mean)*p; - ssct += (bi-bg_mean)*q; + fsct += (bi-bg_mean)*(p - ic->halfw); + ssct += (bi-bg_mean)*(q - ic->halfw); } } -// *pfs = ((double)fsct / pk_total) + 0.5; -// *pss = ((double)ssct / pk_total) + 0.5; + bx->offs_fs = (double)fsct / pk_total; + bx->offs_ss = (double)ssct / pk_total; var = pk_counts * bg_var; var += aduph * pk_total; @@ -1607,6 +1615,11 @@ static void integrate_rings(IntegrationMethod meth, Crystal *cr, one_over_d = resolution(cell, h, k, l); if ( one_over_d > limit ) limit = one_over_d; + /* Update position */ + pfs += bx->offs_fs; + pss += bx->offs_ss; + set_detector_pos(refl, 0.0, pfs, pss); + } free_intcontext(&ic); |