diff options
Diffstat (limited to 'src/partialator.c')
| -rw-r--r-- | src/partialator.c | 29 |
1 files changed, 18 insertions, 11 deletions
diff --git a/src/partialator.c b/src/partialator.c index 92fcfbe4..de7eeb4b 100644 --- a/src/partialator.c +++ b/src/partialator.c @@ -570,8 +570,11 @@ static void skip_to_end(FILE *fh) } -static int set_initial_params(Crystal *cr, FILE *fh) +static int set_initial_params(Crystal *cr, FILE *fh, double force_bandwidth, + double force_radius, double force_lambda) { + struct image *image = crystal_get_image(cr); + if ( fh != NULL ) { int err; @@ -596,6 +599,17 @@ static int set_initial_params(Crystal *cr, FILE *fh) } + if ( force_bandwidth > 0.0 ) { + image->bw = force_bandwidth; + } + if ( force_radius > 0.0 ) { + crystal_set_profile_radius(cr, force_radius); + } + if ( force_lambda > 0.0 ) { + image->lambda = force_lambda; + } + image->spectrum = spectrum_generate_gaussian(image->lambda, image->bw); + return 0; } @@ -1420,7 +1434,9 @@ int main(int argc, char *argv[]) crystal_set_user_flag(cr, PRFLAG_OK); reflist_free(cr_refl); - if ( set_initial_params(cr, sparams_fh) ) { + if ( set_initial_params(cr, sparams_fh, force_bandwidth, + force_radius, force_lambda) ) + { ERROR("Failed to set initial parameters\n"); return 1; } @@ -1451,15 +1467,6 @@ int main(int argc, char *argv[]) STATUS("Initial partiality calculation...\n"); for ( i=0; i<n_crystals; i++ ) { Crystal *cr = crystals[i]; - if ( force_bandwidth > 0.0 ) { - crystal_get_image(cr)->bw = force_bandwidth; - } - if ( force_radius > 0.0 ) { - crystal_set_profile_radius(cr, force_radius); - } - if ( force_lambda > 0.0 ) { - crystal_get_image(cr)->lambda = force_lambda; - } update_predictions(cr); calculate_partialities(cr, pmodel); } |