diff options
| -rw-r--r-- | src/partialator.c | 2 | ||||
| -rw-r--r-- | src/post-refinement.c | 44 | ||||
| -rw-r--r-- | src/post-refinement.h | 2 |
3 files changed, 41 insertions, 7 deletions
diff --git a/src/partialator.c b/src/partialator.c index 3a4d2b31..157c525c 100644 --- a/src/partialator.c +++ b/src/partialator.c @@ -1284,7 +1284,7 @@ int main(int argc, char *argv[]) STATUS("Scaling and refinement cycle %i of %i\n", i+1, n_iter); if ( !no_pr ) { - refine_all(crystals, n_crystals, full, nthreads, pmodel, 0); + refine_all(crystals, n_crystals, full, nthreads, pmodel, 0, i+1); } else if ( !no_scale ) { scale_all_to_reference(crystals, n_crystals, full, nthreads); } diff --git a/src/post-refinement.c b/src/post-refinement.c index a45bbeea..ca550782 100644 --- a/src/post-refinement.c +++ b/src/post-refinement.c @@ -366,7 +366,8 @@ static int check_angle_shifts(gsl_vector *cur, gsl_vector *initial, static void do_pr_refine(Crystal *cr, const RefList *full, - PartialityModel pmodel, int verbose, int serial) + PartialityModel pmodel, int verbose, int serial, + int cycle) { int i; gsl_multimin_fminimizer *min; @@ -382,6 +383,8 @@ static void do_pr_refine(Crystal *cr, const RefList *full, int r; double G; double residual_start, residual_free_start; + const int write_logs = 1; + FILE *fh = NULL; residual_start = residual(cr, full, 0, NULL, NULL, 0); residual_free_start = residual(cr, full, 1, NULL, NULL, 0); @@ -436,6 +439,23 @@ static void do_pr_refine(Crystal *cr, const RefList *full, res, size); } + if ( write_logs ) { + char fn[64]; + snprintf(fn, 63, "pr-logs/crystal%i-cycle%i.log", serial, cycle); + fh = fopen(fn, "w"); + if ( fh != NULL ) { + fprintf(fh, "iteration RtoReference CCtoReference nref " + "ang1 ang2 radius wavelength"); + double res = residual_f(min->x, &residual_f_priv); + fprintf(fh, "%5i %10.8f %10.8f %5i %10.8f %10.8f %e %e\n", + n_iter, res, 0.0, 0, + rad2deg(get_actual_val(min->x, initial, rv, 0)), + rad2deg(get_actual_val(min->x, initial, rv, 1)), + get_actual_val(min->x, initial, rv, 2), + get_actual_val(min->x, initial, rv, 3)*1e10); + } + } + do { n_iter++; @@ -457,6 +477,15 @@ static void do_pr_refine(Crystal *cr, const RefList *full, res, size); } + if ( fh != NULL ) { + fprintf(fh, "%5i %10.8f %10.8f %5i %10.8f %10.8f %e %e\n", + n_iter, res, 0.0, 0, + rad2deg(get_actual_val(min->x, initial, rv, 0)), + rad2deg(get_actual_val(min->x, initial, rv, 1)), + get_actual_val(min->x, initial, rv, 2), + get_actual_val(min->x, initial, rv, 3)*1e10); + } + status = gsl_multimin_test_size(min->size, 0.005); } while ( status == GSL_CONTINUE && n_iter < 1000 ); @@ -512,13 +541,14 @@ static void do_pr_refine(Crystal *cr, const RefList *full, static struct prdata pr_refine(Crystal *cr, const RefList *full, - PartialityModel pmodel, int verbose, int serial) + PartialityModel pmodel, int verbose, int serial, + int cycle) { struct prdata prdata; prdata.refined = 0; - do_pr_refine(cr, full, pmodel, verbose, serial); + do_pr_refine(cr, full, pmodel, verbose, serial, cycle); if ( crystal_get_user_flag(cr) == 0 ) { prdata.refined = 1; @@ -536,6 +566,7 @@ struct refine_args int serial; struct prdata prdata; int verbose; + int cycle; }; @@ -554,7 +585,8 @@ static void refine_image(void *task, int id) struct refine_args *pargs = task; Crystal *cr = pargs->crystal; - pargs->prdata = pr_refine(cr, pargs->full, pargs->pmodel, pargs->verbose, pargs->serial); + pargs->prdata = pr_refine(cr, pargs->full, pargs->pmodel, + pargs->verbose, pargs->serial, pargs->cycle); } @@ -587,7 +619,8 @@ static void done_image(void *vqargs, void *task) void refine_all(Crystal **crystals, int n_crystals, - RefList *full, int nthreads, PartialityModel pmodel, int verbose) + RefList *full, int nthreads, PartialityModel pmodel, + int verbose, int cycle) { struct refine_args task_defaults; struct queue_args qargs; @@ -597,6 +630,7 @@ void refine_all(Crystal **crystals, int n_crystals, task_defaults.pmodel = pmodel; task_defaults.prdata.refined = 0; task_defaults.verbose = verbose; + task_defaults.cycle = cycle; qargs.task_defaults = task_defaults; qargs.n_started = 0; diff --git a/src/post-refinement.h b/src/post-refinement.h index f95bff32..4b48dd57 100644 --- a/src/post-refinement.h +++ b/src/post-refinement.h @@ -59,7 +59,7 @@ extern const char *str_prflag(enum prflag flag); extern void refine_all(Crystal **crystals, int n_crystals, RefList *full, int nthreads, PartialityModel pmodel, - int verbose); + int verbose, int cycle); /* Exported so it can be poked by tests/pr_p_gradient_check */ extern double gradient(Crystal *cr, int k, Reflection *refl, |