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authorHelen Ginn <helen@strubi.ox.ac.uk>2018-04-21 20:21:39 +0100
committerThomas White <taw@physics.org>2018-05-02 09:46:13 +0200
commit2bfe47fef2e1d36575d38bef7da1fc29afecd354 (patch)
treea0402af100a1b97f09e1c0663360cf9d951c92a1
parent32d4f204e33f0ad1d26545654d893928c5e0a142 (diff)
Beginning of support for ignoring previous solutions
-rw-r--r--libcrystfel/src/taketwo.c79
1 files changed, 72 insertions, 7 deletions
diff --git a/libcrystfel/src/taketwo.c b/libcrystfel/src/taketwo.c
index 2776a352..ea449b8b 100644
--- a/libcrystfel/src/taketwo.c
+++ b/libcrystfel/src/taketwo.c
@@ -149,6 +149,8 @@ struct TakeTwoCell
UnitCell *cell; /**< Contains unit cell dimensions */
gsl_matrix **rotSymOps;
unsigned int numOps;
+ gsl_matrix **prevSols; /**< Previous solutions to be ignored */
+ unsigned int numPrevs; /**< Previous solution count */
struct SpotVec **obs_vecs;
int obs_vec_count;
@@ -790,6 +792,21 @@ static signed int finish_solution(gsl_matrix *rot, struct SpotVec *obs_vecs,
return 1;
}
+gsl_matrix *rot_mat_from_indices(struct SpotVec *her_obs, struct SpotVec *his_obs,
+ int her_match, int his_match,
+ struct TakeTwoCell *cell)
+{
+ struct rvec i_obsvec = her_obs->obsvec;
+ struct rvec j_obsvec = his_obs->obsvec;
+ struct rvec i_cellvec = her_obs->matches[her_match].vec;
+ struct rvec j_cellvec = his_obs->matches[his_match].vec;
+
+ gsl_matrix *mat = generate_rot_mat(i_obsvec, j_obsvec,
+ i_cellvec, j_cellvec, cell);
+
+ return mat;
+}
+
static int weed_duplicate_matches(struct SpotVec *her_obs,
struct SpotVec *his_obs,
int **her_match_idxs, int **his_match_idxs,
@@ -807,17 +824,47 @@ static int weed_duplicate_matches(struct SpotVec *her_obs,
signed int i, j;
int duplicates = 0;
+ /* First we weed out duplicates with previous solutions */
+
for (i = *match_count - 1; i >= 0; i--) {
int her_match = (*her_match_idxs)[i];
int his_match = (*his_match_idxs)[i];
- struct rvec i_obsvec = her_obs->obsvec;
- struct rvec j_obsvec = his_obs->obsvec;
- struct rvec i_cellvec = her_obs->matches[her_match].vec;
- struct rvec j_cellvec = his_obs->matches[his_match].vec;
+ gsl_matrix *mat;
+ mat = rot_mat_from_indices(her_obs, his_obs,
+ her_match, his_match, cell);
+
+ if (mat == NULL)
+ {
+ continue;
+ }
+
+ for (j = 0; j < cell->numPrevs; j++)
+ {
+ int sim = symm_rot_mats_are_similar(cell->prevSols[j],
+ mat, cell);
- gsl_matrix *mat = generate_rot_mat(i_obsvec, j_obsvec,
- i_cellvec, j_cellvec, cell);
+ /* Found a duplicate with a previous solution */
+ if (sim)
+ {
+ (*her_match_idxs)[i] = -1;
+ (*his_match_idxs)[i] = -1;
+ break;
+ }
+ }
+
+ gsl_matrix_free(mat);
+ }
+
+ /* Now we weed out the self-duplicates from the remaining batch */
+
+ for (i = *match_count - 1; i >= 0; i--) {
+ int her_match = (*her_match_idxs)[i];
+ int his_match = (*his_match_idxs)[i];
+
+ gsl_matrix *mat;
+ mat = rot_mat_from_indices(her_obs, his_obs,
+ her_match, his_match, cell);
int found = 0;
@@ -1171,6 +1218,22 @@ static int find_seed(gsl_matrix **rotation, struct TakeTwoCell *cell)
} /* yes this } is meant to be here */
*rotation = best_rotation;
+
+ if (best_rotation != NULL)
+ {
+ int num = cell->numPrevs + 1;
+ gsl_matrix **tmp = malloc(sizeof(gsl_matrix *) * num);
+
+ if (tmp) {
+ cell->prevSols = tmp;
+ } else {
+ return 0;
+ }
+
+ cell->prevSols[num - 1] = best_rotation;
+ cell->numPrevs = num;
+ }
+
return (best_rotation != NULL);
}
@@ -1530,11 +1593,13 @@ static UnitCell *run_taketwo(UnitCell *cell, const struct taketwo_options *opts,
struct TakeTwoCell ttCell;
ttCell.cell = cell;
ttCell.rotSymOps = NULL;
+ ttCell.prevSols = NULL;
ttCell.twiz1Tmp = gsl_matrix_calloc(3, 3);
ttCell.twiz2Tmp = gsl_matrix_calloc(3, 3);
ttCell.vec1Tmp = gsl_vector_calloc(3);
ttCell.vec2Tmp = gsl_vector_calloc(3);
ttCell.numOps = 0;
+ ttCell.numPrevs = 0;
success = generate_rotation_sym_ops(&ttCell);
@@ -1586,8 +1651,8 @@ static UnitCell *run_taketwo(UnitCell *cell, const struct taketwo_options *opts,
}
result = transform_cell_gsl(cell, solution);
- gsl_matrix_free(solution);
cleanup_taketwo_obs_vecs(obs_vecs, obs_vec_count);
+ gsl_matrix_free(solution);
cleanup_taketwo_cell(&ttCell);
return result;