diff options
| -rw-r--r-- | libcrystfel/src/taketwo.c | 36 |
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); } |