diff options
Diffstat (limited to 'src/partialator.c')
| -rw-r--r-- | src/partialator.c | 32 |
1 files changed, 30 insertions, 2 deletions
diff --git a/src/partialator.c b/src/partialator.c index 9815695f..3f06ff73 100644 --- a/src/partialator.c +++ b/src/partialator.c @@ -99,6 +99,10 @@ struct queue_args Crystal **crystals; int n_crystals; struct refine_args task_defaults; + double initial_residual; + double initial_free_residual; + double final_residual; + double final_free_residual; }; @@ -134,6 +138,10 @@ static void done_image(void *vqargs, void *task) struct refine_args *pargs = task; qargs->n_done++; + qargs->initial_residual += pargs->prdata.initial_residual; + qargs->initial_free_residual += pargs->prdata.initial_free_residual; + qargs->final_residual += pargs->prdata.final_residual; + qargs->final_free_residual += pargs->prdata.final_free_residual; progress_bar(qargs->n_done, qargs->n_crystals, "Refining"); free(task); @@ -142,7 +150,9 @@ static void done_image(void *vqargs, void *task) static void refine_all(Crystal **crystals, int n_crystals, RefList *full, int nthreads, PartialityModel pmodel, - int no_scale) + int no_scale, + double *initial_residual, double *initial_free_residual, + double *final_residual, double *final_free_residual) { struct refine_args task_defaults; struct queue_args qargs; @@ -159,12 +169,21 @@ static void refine_all(Crystal **crystals, int n_crystals, qargs.n_done = 0; qargs.n_crystals = n_crystals; qargs.crystals = crystals; + qargs.initial_residual = 0.0; + qargs.initial_free_residual = 0.0; + qargs.final_residual = 0.0; + qargs.final_free_residual = 0.0; /* Don't have threads which are doing nothing */ if ( n_crystals < nthreads ) nthreads = n_crystals; run_threads(nthreads, refine_image, get_image, done_image, &qargs, n_crystals, 0, 0, 0); + + *initial_residual = qargs.initial_residual; + *initial_free_residual = qargs.initial_free_residual; + *final_residual = qargs.final_residual; + *final_free_residual = qargs.final_free_residual; } @@ -737,11 +756,20 @@ int main(int argc, char *argv[]) /* Iterate */ for ( i=0; i<n_iter; i++ ) { + double init_dev, init_free_dev; + double final_dev, final_free_dev; + STATUS("Refinement cycle %i of %i\n", i+1, n_iter); /* Refine all crystals to get the best fit */ refine_all(crystals, n_crystals, full, nthreads, pmodel, - no_scale); + no_scale, &init_dev, &init_free_dev, + &final_dev, &final_free_dev); + + STATUS("Overall residual: initial = %e, final = %e\n", + init_dev, final_dev); + STATUS("Overall free residual: initial = %e, final = %e\n", + init_free_dev, final_free_dev); show_duds(crystals, n_crystals); check_rejection(crystals, n_crystals); |