diff options
Diffstat (limited to 'src/partialator.c')
| -rw-r--r-- | src/partialator.c | 38 |
1 files changed, 29 insertions, 9 deletions
diff --git a/src/partialator.c b/src/partialator.c index 8b51f826..5613c14b 100644 --- a/src/partialator.c +++ b/src/partialator.c @@ -410,7 +410,7 @@ int main(int argc, char *argv[]) ERROR("Failed to open input stream '%s'\n", infile); return 1; } - free(infile); + /* Don't free "infile", because it's needed for the scaling report */ /* Sanitise output filename */ if ( outfile == NULL ) { @@ -453,7 +453,6 @@ int main(int argc, char *argv[]) gsl_set_error_handler_off(); /* Fill in what we know about the images so far */ - nobs = 0; n_images = 0; n_crystals = 0; images = NULL; @@ -495,6 +494,7 @@ int main(int argc, char *argv[]) Crystal *cr; Crystal **crystals_new; + RefList *cr_refl; crystals_new = realloc(crystals, (n_crystals+1)*sizeof(Crystal *)); @@ -506,20 +506,20 @@ int main(int argc, char *argv[]) crystals = crystals_new; crystals[n_crystals] = cur->crystals[i]; cr = crystals[n_crystals]; - crystal_set_image(cr, cur); + + /* Image pointer will change due to later reallocs */ + crystal_set_image(cr, NULL); /* Fill in initial estimates of stuff */ crystal_set_osf(cr, 1.0); crystal_set_profile_radius(cr, beam->profile_radius); - crystal_set_user_flag(cr, 0); + crystal_set_user_flag(cr, n_images); /* This is the raw list of reflections */ - as = asymmetric_indices(crystal_get_reflections(cr), - sym); + cr_refl = crystal_get_reflections(cr); + as = asymmetric_indices(cr_refl, sym); crystal_set_reflections(cr, as); - update_partialities(cr); - - nobs += select_scalable_reflections(as, reference); + reflist_free(cr_refl); n_crystals++; @@ -531,6 +531,26 @@ int main(int argc, char *argv[]) close_stream(st); + /* Fill in image pointers */ + nobs = 0; + for ( i=0; i<n_images; i++ ) { + int j; + for ( j=0; j<images[i].n_crystals; j++ ) { + + Crystal *cryst; + RefList *as; + + cryst = images[i].crystals[j]; + crystal_set_image(cryst, &images[i]); + + /* Now it's safe to do the following */ + update_partialities(cryst); + as = crystal_get_reflections(cryst); + nobs += select_scalable_reflections(as, reference); + + } + } + /* Make initial estimates */ STATUS("\nPerforming initial scaling.\n"); if ( noscale ) STATUS("Scale factors fixed at 1.\n"); |