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authorHelen Ginn <helen@strubi.ox.ac.uk>2018-04-30 10:49:30 +0200
committerThomas White <taw@physics.org>2018-05-02 09:46:16 +0200
commitff0e331ec93164470bb7bdc858db148aefb4e67f (patch)
tree82e0379cbb17f85be0ed7dd71c4b9e8fcbc44f58 /libcrystfel/src/taketwo.c
parent71a60180b43c64f0f426a8ec181b83cbd958713e (diff)
Track solution network membership and scores for diagnostics
Diffstat (limited to 'libcrystfel/src/taketwo.c')
-rw-r--r--libcrystfel/src/taketwo.c38
1 files changed, 33 insertions, 5 deletions
diff --git a/libcrystfel/src/taketwo.c b/libcrystfel/src/taketwo.c
index 1d6ef6a2..234b00c3 100644
--- a/libcrystfel/src/taketwo.c
+++ b/libcrystfel/src/taketwo.c
@@ -158,13 +158,15 @@ struct taketwo_private
IndexingMethod indm;
UnitCell *cell;
int serial_num; /**< Serial of last image, -1 if unassigned */
- unsigned int attempts; /**< Attempts at indexing current image */
+ unsigned int xtal_num; /**< last number of crystals recorded */
struct TheoryVec *theory_vecs; /**< Theoretical vectors for given unit cell */
unsigned int vec_count; /**< Number of theoretical vectors */
gsl_matrix **prevSols; /**< Previous solutions to be ignored */
unsigned int numPrevs; /**< Previous solution count */
+ double *prevScores; /**< previous solution scores */
+ unsigned int *membership; /**< previous solution was success or failure */
};
@@ -2003,7 +2005,7 @@ static UnitCell *run_taketwo(UnitCell *cell, const struct taketwo_options *opts,
* a solution if it exceeds the NETWORK_MEMBER_THRESHOLD. */
find_seeds(&ttCell, tp);
remove_old_solutions(&ttCell, tp);
- start_seeds(&solution, &ttCell);
+ unsigned int members = start_seeds(&solution, &ttCell);
if ( solution == NULL ) {
return NULL;
@@ -2013,18 +2015,28 @@ static UnitCell *run_taketwo(UnitCell *cell, const struct taketwo_options *opts,
ttCell.solution = solution;
refine_solution(&ttCell);
solution = ttCell.solution;
+ double score = obs_to_sol_score(&ttCell);
/* Add the current solution to the previous solutions list */
int new_size = (tp->numPrevs + 1) * sizeof(gsl_matrix *);
gsl_matrix **tmp = realloc(tp->prevSols, new_size);
+ double *tmpScores = realloc(tp->prevScores,
+ (tp->numPrevs + 1) * sizeof(double));
+ unsigned int *tmpSuccesses;
+ tmpSuccesses = realloc(tp->membership,
+ (tp->numPrevs + 1) * sizeof(unsigned int));
if (!tmp) {
apologise();
}
tp->prevSols = tmp;
+ tp->prevScores = tmpScores;
+ tp->membership = tmpSuccesses;
tp->prevSols[tp->numPrevs] = solution;
+ tp->prevScores[tp->numPrevs] = score;
+ tp->membership[tp->numPrevs] = members;
tp->numPrevs++;
/* Prepare the solution for CrystFEL friendliness */
@@ -2048,7 +2060,11 @@ static void partial_taketwo_cleanup(struct taketwo_private *tp)
free(tp->prevSols);
}
- tp->attempts = 0;
+ free(tp->prevScores);
+ free(tp->membership);
+ tp->prevScores = NULL;
+ tp->membership = NULL;
+ tp->xtal_num = 0;
tp->numPrevs = 0;
tp->prevSols = NULL;
@@ -2071,12 +2087,22 @@ int taketwo_index(struct image *image, const struct taketwo_options *opts,
if (tp->serial_num == this_serial)
{
- tp->attempts++;
+ tp->xtal_num = image->n_crystals;
}
else
{
+ /*
+ for (i = 0; i < tp->numPrevs; i++)
+ {
+ STATUS("score, %i, %.5f, %i\n",
+ this_serial, tp->prevScores[i],
+ tp->membership[i]);
+ }
+ */
+
partial_taketwo_cleanup(tp);
tp->serial_num = this_serial;
+ tp->xtal_num = image->n_crystals;
}
/*
@@ -2161,9 +2187,11 @@ void *taketwo_prepare(IndexingMethod *indm, UnitCell *cell)
tp->cell = cell;
tp->indm = *indm;
tp->serial_num = -1;
- tp->attempts = 0;
+ tp->xtal_num = 0;
tp->prevSols = NULL;
tp->numPrevs = 0;
+ tp->prevScores = NULL;
+ tp->membership = NULL;
tp->vec_count = 0;
tp->theory_vecs = NULL;