diff options
Diffstat (limited to 'libcrystfel/src/cell-utils.c')
| -rw-r--r-- | libcrystfel/src/cell-utils.c | 77 |
1 files changed, 18 insertions, 59 deletions
diff --git a/libcrystfel/src/cell-utils.c b/libcrystfel/src/cell-utils.c index d751172e..a25accbc 100644 --- a/libcrystfel/src/cell-utils.c +++ b/libcrystfel/src/cell-utils.c @@ -2178,19 +2178,6 @@ IntegerMatrix *reduce_g6(struct g6 g, double epsrel) } -static double cell_diff(UnitCell *cell, double a, double b, double c, - double al, double be, double ga) -{ - double ta, tb, tc, tal, tbe, tga; - double diff = 0.0; - cell_get_parameters(cell, &ta, &tb, &tc, &tal, &tbe, &tga); - diff += fabs(a - ta); - diff += fabs(b - tb); - diff += fabs(c - tc); - return diff; -} - - static int random_int(int max) { int r; @@ -2210,7 +2197,7 @@ static IntegerMatrix *check_permutations(UnitCell *cell_reduced, UnitCell *refer IntegerMatrix *m; int i[9]; double a, b, c, al, be, ga; - double min_dist = +INFINITY; + double best_diff = +INFINITY; int s, sel; IntegerMatrix *best_m[24]; int n_best = 0; @@ -2246,30 +2233,32 @@ static IntegerMatrix *check_permutations(UnitCell *cell_reduced, UnitCell *refer cell_free(tmp); if ( compare_cell_parameters(nc, reference, tols) ) { - double dist = cell_diff(nc, a, b, c, al, be, ga); - if ( dist < min_dist ) { - /* If the new solution is significantly better, + double diff = g6_distance(nc, reference); + if ( diff < 0.999*best_diff ) { + + /* New solution is significantly better, * dump all the previous ones */ for ( s=0; s<n_best; s++ ) { intmat_free(best_m[s]); } - min_dist = dist; - best_m[0] = intmat_copy(m); - n_best = 1; + best_diff = diff; + n_best = 0; + + best_m[n_best++] = intmat_copy(m); - } else if ( dist == min_dist ) { + } else if ( diff < 1.001*best_diff ) { + /* If the new solution is the same as the + * previous one, add it to the list */ if ( n_best == 24 ) { ERROR("WARNING: Too many equivalent " "reindexed lattices\n"); } else { - /* If the new solution is the same as the - * previous one, add it to the list */ best_m[n_best++] = intmat_copy(m); } - } + } /* else worse, so ignore */ } cell_free(nc); @@ -2288,38 +2277,9 @@ static IntegerMatrix *check_permutations(UnitCell *cell_reduced, UnitCell *refer if ( n_best == 0 ) return NULL; - sel = n_best; - if ( n_best == 1 ) { - - /* If there's one solution, choose that one, of course */ - sel = 0; - - } else { - - /* If one of the solutions results in an identity applied to the - * original cell, choose that one */ - - for ( s=0; s<n_best; s++ ) { - RationalMatrix *tmp; - RationalMatrix *comb; - tmp = rtnlmtx_times_intmat(CiARA, best_m[s]); - comb = rtnlmtx_times_intmat(tmp, RiBCB); - if ( rtnl_mtx_is_identity(comb) ) { - sel = s; - } - rtnl_mtx_free(tmp); - rtnl_mtx_free(comb); - } - - } - - /* Still undecided? Choose randomly, to avoid weird distributions - * in the cell parameters */ - if ( sel == n_best ) { - sel = random_int(n_best); - } - - /* Free all the others */ + /* Select a transformation at random from the equivalent versions, + * and then free all the others */ + sel = random_int(n_best); for ( s=0; s<n_best; s++ ) { if ( s != sel ) intmat_free(best_m[s]); } @@ -2345,11 +2305,10 @@ static IntegerMatrix *check_permutations(UnitCell *cell_reduced, UnitCell *refer * irrelevant. The tolerances will be applied to the transformed copy of * \p cell_in, i.e. the version of the input cell which looks similar to * \p reference_in. Subject to the tolerances, the cell will be chosen which - * has the lowest total absolute error in unit cell axis lengths. + * has the lowest distance measured in G^6 unit cell space. * * There will usually be several transformation matrices which produce exactly - * the same total absolute error. If one of the matrices is an identity, that - * one will be used. Otherwise, the matrix will be selected at random from the + * the same total absolute error. A matrix will be selected at random from the * possibilities. This avoids skewed distributions of unit cell parameters, * e.g. the angles always being greater than 90 degrees. * |