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-rw-r--r--libcrystfel/src/taketwo.c36
1 files changed, 15 insertions, 21 deletions
diff --git a/libcrystfel/src/taketwo.c b/libcrystfel/src/taketwo.c
index cc68ed04..1d68ccc7 100644
--- a/libcrystfel/src/taketwo.c
+++ b/libcrystfel/src/taketwo.c
@@ -157,8 +157,11 @@ struct taketwo_private
{
IndexingMethod indm;
UnitCell *cell;
- int serial_num; /* -1 if unassigned */
- unsigned int attempts;
+ int serial_num; /**< Serial of last image, -1 if unassigned */
+ unsigned int attempts; /**< Attempts at indexing current image */
+
+ 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 */
@@ -1802,7 +1805,7 @@ static int gen_observed_vecs(struct rvec *rlps, int rlp_count,
static int gen_theoretical_vecs(UnitCell *cell, struct TheoryVec **cell_vecs,
- int *vec_count)
+ unsigned int *vec_count)
{
double a, b, c, alpha, beta, gamma;
int h_max, k_max, l_max;
@@ -1927,8 +1930,6 @@ static UnitCell *run_taketwo(UnitCell *cell, const struct taketwo_options *opts,
struct rvec *rlps, int rlp_count,
struct taketwo_private *tp)
{
- int cell_vec_count = 0;
- struct TheoryVec *theory_vecs = NULL;
UnitCell *result;
int success = 0;
gsl_matrix *solution = NULL;
@@ -1953,7 +1954,6 @@ static UnitCell *run_taketwo(UnitCell *cell, const struct taketwo_options *opts,
success = generate_rotation_sym_ops(&ttCell);
- success = gen_theoretical_vecs(cell, &theory_vecs, &cell_vec_count);
if ( !success ) return NULL;
success = gen_observed_vecs(rlps, rlp_count, &ttCell);
@@ -1983,11 +1983,9 @@ static UnitCell *run_taketwo(UnitCell *cell, const struct taketwo_options *opts,
ttCell.trace_tol = sqrt(4.0*(1.0-cos(opts->trace_tol)));
}
- success = match_obs_to_cell_vecs(theory_vecs, cell_vec_count,
+ success = match_obs_to_cell_vecs(tp->theory_vecs, tp->vec_count,
&ttCell);
- free(theory_vecs);
-
if ( !success ) return NULL;
/* Find all the seeds, then take each one and extend them, returning
@@ -2005,18 +2003,7 @@ static UnitCell *run_taketwo(UnitCell *cell, const struct taketwo_options *opts,
refine_solution(&ttCell);
solution = ttCell.solution;
- int i;
- for (i = 0; i < tp->numPrevs; i++)
- {
- gsl_matrix *sol = tp->prevSols[i];
-
- int sim = symm_rot_mats_are_similar(sol, solution, &ttCell);
- if (sim)
- {
-// STATUS("Warning! Returning previous solution.\n");
- }
- }
-
+ /* 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);
@@ -2029,6 +2016,7 @@ static UnitCell *run_taketwo(UnitCell *cell, const struct taketwo_options *opts,
tp->prevSols[tp->numPrevs] = solution;
tp->numPrevs++;
+ /* Prepare the solution for CrystFEL friendliness */
result = transform_cell_gsl(cell, solution);
cleanup_taketwo_cell(&ttCell);
@@ -2165,6 +2153,10 @@ void *taketwo_prepare(IndexingMethod *indm, UnitCell *cell)
tp->attempts = 0;
tp->prevSols = NULL;
tp->numPrevs = 0;
+ tp->vec_count = 0;
+ tp->theory_vecs = NULL;
+
+ gen_theoretical_vecs(cell, &tp->theory_vecs, &tp->vec_count);
return tp;
}
@@ -2174,6 +2166,8 @@ void taketwo_cleanup(IndexingPrivate *pp)
struct taketwo_private *tp = (struct taketwo_private *)pp;
partial_taketwo_cleanup(tp);
+ free(tp->theory_vecs);
+
free(tp);
}