diff options
Diffstat (limited to 'libcrystfel')
| -rw-r--r-- | libcrystfel/src/taketwo.c | 111 |
1 files changed, 46 insertions, 65 deletions
diff --git a/libcrystfel/src/taketwo.c b/libcrystfel/src/taketwo.c index b2c3fdef..2776a352 100644 --- a/libcrystfel/src/taketwo.c +++ b/libcrystfel/src/taketwo.c @@ -118,15 +118,22 @@ struct SpotVec { struct rvec obsvec; - struct rvec *matches; + struct TheoryVec *matches; int match_num; - struct rvec *asym_matches; - int asym_match_num; double distance; struct rvec *her_rlp; struct rvec *his_rlp; }; +/** + * theoryvec + */ + +struct TheoryVec +{ + struct rvec vec; + int asym; +}; struct taketwo_private { @@ -639,8 +646,8 @@ static int obs_vecs_match_angles(struct SpotVec *her_obs, for ( i=0; i<her_obs->match_num; i++ ) { for ( j=0; j<his_obs->match_num; j++ ) { - struct rvec *her_match = &her_obs->matches[i]; - struct rvec *his_match = &his_obs->matches[j]; + struct rvec *her_match = &her_obs->matches[i].vec; + struct rvec *his_match = &his_obs->matches[j].vec; double theory_angle = rvec_angle(*her_match, *his_match); @@ -739,8 +746,8 @@ static signed int finish_solution(gsl_matrix *rot, struct SpotVec *obs_vecs, struct rvec i_obsvec = i_vec.obsvec; struct rvec j_obsvec = j_vec.obsvec; - struct rvec i_cellvec = i_vec.matches[match_members[i]]; - struct rvec j_cellvec = j_vec.matches[match_members[j]]; + struct rvec i_cellvec = i_vec.matches[match_members[i]].vec; + struct rvec j_cellvec = j_vec.matches[match_members[j]].vec; rotations[count] = generate_rot_mat(i_obsvec, j_obsvec, i_cellvec, j_cellvec, @@ -806,8 +813,8 @@ static int weed_duplicate_matches(struct SpotVec *her_obs, struct rvec i_obsvec = her_obs->obsvec; struct rvec j_obsvec = his_obs->obsvec; - struct rvec i_cellvec = her_obs->matches[her_match]; - struct rvec j_cellvec = his_obs->matches[his_match]; + 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); @@ -885,18 +892,21 @@ static signed int find_next_index(gsl_matrix *rot, int *obs_members, struct SpotVec *me = &obs_vecs[i]; struct SpotVec *you = &obs_vecs[obs_members[j]]; - struct rvec you_cell = you->matches[match_members[j]]; + struct rvec you_cell = you->matches[match_members[j]].vec; struct rvec me_obs = me->obsvec; struct rvec you_obs = you->obsvec; int one_is_okay = 0; + /* Loop through all possible theoretical vector + * matches for the newcomer.. */ + for ( k=0; k<me->match_num; k++ ) { gsl_matrix *test_rot; - struct rvec me_cell = me->matches[k]; + struct rvec me_cell = me->matches[k].vec; test_rot = generate_rot_mat(me_obs, you_obs, me_cell, you_cell, @@ -1058,8 +1068,8 @@ static int start_seed(int i, int j, int i_match, int j_match, rot_mat = generate_rot_mat(obs_vecs[i].obsvec, obs_vecs[j].obsvec, - obs_vecs[i].matches[i_match], - obs_vecs[j].matches[j_match], + obs_vecs[i].matches[i_match].vec, + obs_vecs[j].matches[j_match].vec, cell); /* Try to expand this rotation matrix to a larger network */ @@ -1256,10 +1266,9 @@ static int generate_rotation_sym_ops(struct TakeTwoCell *ttCell) return 1; } - struct sortme { - struct rvec v; + struct TheoryVec v; double dist; }; @@ -1271,9 +1280,9 @@ static int sort_func(const void *av, const void *bv) } -static int match_obs_to_cell_vecs(struct rvec *cell_vecs, int cell_vec_count, +static int match_obs_to_cell_vecs(struct TheoryVec *cell_vecs, int cell_vec_count, struct SpotVec *obs_vecs, int obs_vec_count, - int is_asymmetric, struct TakeTwoCell *cell) + struct TakeTwoCell *cell) { int i, j; @@ -1284,7 +1293,7 @@ static int match_obs_to_cell_vecs(struct rvec *cell_vecs, int cell_vec_count, for ( j=0; j<cell_vec_count; j++ ) { /* get distance for unit cell vector */ - double cell_length = rvec_length(cell_vecs[j]); + double cell_length = rvec_length(cell_vecs[j].vec); double obs_length = obs_vecs[i].distance; /* check if this matches the observed length */ @@ -1307,20 +1316,15 @@ static int match_obs_to_cell_vecs(struct rvec *cell_vecs, int cell_vec_count, /* Pointers to relevant things */ - struct rvec **match_array; + struct TheoryVec **match_array; int *match_count; - if (!is_asymmetric) { - match_array = &(obs_vecs[i].matches); - match_count = &(obs_vecs[i].match_num); - } else { - match_array = &(obs_vecs[i].asym_matches); - match_count = &(obs_vecs[i].asym_match_num); - } + match_array = &(obs_vecs[i].matches); + match_count = &(obs_vecs[i].match_num); /* Sort in order to get most agreeable matches first */ qsort(for_sort, count, sizeof(struct sortme), sort_func); - *match_array = malloc(count*sizeof(struct rvec)); + *match_array = malloc(count*sizeof(struct TheoryVec)); *match_count = count; for ( j=0; j<count; j++ ) { (*match_array)[j] = for_sort[j].v; @@ -1395,9 +1399,8 @@ static int gen_observed_vecs(struct rvec *rlps, int rlp_count, } -static int gen_theoretical_vecs(UnitCell *cell, struct rvec **cell_vecs, - struct rvec **asym_vecs, int *vec_count, - int *asym_vec_count) +static int gen_theoretical_vecs(UnitCell *cell, struct TheoryVec **cell_vecs, + int *vec_count) { double a, b, c, alpha, beta, gamma; int h_max, k_max, l_max; @@ -1421,7 +1424,6 @@ static int gen_theoretical_vecs(UnitCell *cell, struct rvec **cell_vecs, int h, k, l; int _h, _k, _l; int count = 0; - int asym_count = 0; for ( h=-h_max; h<=+h_max; h++ ) { for ( k=-k_max; k<=+k_max; k++ ) { @@ -1437,50 +1439,37 @@ static int gen_theoretical_vecs(UnitCell *cell, struct rvec **cell_vecs, if (h == _h && k == _k && l == _l) { asymmetric = 1; - asym_count++; } cell_vec.u = h*asx + k*bsx + l*csx; cell_vec.v = h*asy + k*bsy + l*csy; cell_vec.w = h*asz + k*bsz + l*csz; + struct TheoryVec theory; + theory.vec = cell_vec; + theory.asym = asymmetric; + /* add this to our array - which may require expanding */ count++; - struct rvec *temp_cell_vecs; - temp_cell_vecs = realloc(*cell_vecs, count*sizeof(struct rvec)); - struct rvec *temp_asym_vecs = NULL; - - if (asymmetric) { - temp_asym_vecs = realloc(*asym_vecs, - count*sizeof(struct rvec)); - } + struct TheoryVec *temp_cell_vecs; + temp_cell_vecs = realloc(*cell_vecs, + count*sizeof(struct TheoryVec)); if ( temp_cell_vecs == NULL ) { return 0; - } else if (asymmetric && temp_asym_vecs == NULL) { - return 0; } else { *cell_vecs = temp_cell_vecs; - (*cell_vecs)[count - 1] = cell_vec; - - if (!asymmetric) { - continue; - } - - *asym_vecs = temp_asym_vecs; - (*asym_vecs)[asym_count - 1] = cell_vec; + (*cell_vecs)[count - 1] = theory; } } } } *vec_count = count; - *asym_vec_count = asym_count; free_symoplist(rawList); - return 1; } @@ -1495,7 +1484,6 @@ static void cleanup_taketwo_obs_vecs(struct SpotVec *obs_vecs, int i; for ( i=0; i<obs_vec_count; i++ ) { free(obs_vecs[i].matches); - free(obs_vecs[i].asym_matches); } free(obs_vecs); @@ -1532,9 +1520,7 @@ static UnitCell *run_taketwo(UnitCell *cell, const struct taketwo_options *opts, struct rvec *rlps, int rlp_count) { int cell_vec_count = 0; - int asym_vec_count = 0; - struct rvec *cell_vecs = NULL; - struct rvec *asym_vecs = NULL; + struct TheoryVec *theory_vecs = NULL; UnitCell *result; int obs_vec_count = 0; struct SpotVec *obs_vecs = NULL; @@ -1552,8 +1538,7 @@ static UnitCell *run_taketwo(UnitCell *cell, const struct taketwo_options *opts, success = generate_rotation_sym_ops(&ttCell); - success = gen_theoretical_vecs(cell, &cell_vecs, &asym_vecs, - &cell_vec_count, &asym_vec_count); + success = gen_theoretical_vecs(cell, &theory_vecs, &cell_vec_count); if ( !success ) return NULL; success = gen_observed_vecs(rlps, rlp_count, &obs_vecs, &obs_vec_count); @@ -1586,14 +1571,10 @@ 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(asym_vecs, asym_vec_count, - obs_vecs, obs_vec_count, 1, &ttCell); - - success = match_obs_to_cell_vecs(cell_vecs, cell_vec_count, - obs_vecs, obs_vec_count, 0, &ttCell); + success = match_obs_to_cell_vecs(theory_vecs, cell_vec_count, + obs_vecs, obs_vec_count, &ttCell); - free(cell_vecs); - free(asym_vecs); + free(theory_vecs); if ( !success ) return NULL; |