diff options
Diffstat (limited to 'libcrystfel/src/cell-utils.c')
| -rw-r--r-- | libcrystfel/src/cell-utils.c | 10 |
1 files changed, 8 insertions, 2 deletions
diff --git a/libcrystfel/src/cell-utils.c b/libcrystfel/src/cell-utils.c index b9ccb4f6..819f4926 100644 --- a/libcrystfel/src/cell-utils.c +++ b/libcrystfel/src/cell-utils.c @@ -1884,7 +1884,7 @@ static Rational *find_candidates(double len, double *a, double *b, double *c, cands = malloc(max_cand * sizeof(struct cand)); if ( cands == NULL ) return NULL; - rat = rtnl_list(0, 4, -4, 4, &nrat); + rat = rtnl_list(-5, 5, 1, 4, &nrat); if ( rat == NULL ) return NULL; for ( ia=0; ia<nrat; ia++ ) { @@ -1979,6 +1979,13 @@ static double g6_distance(double a1, double b1, double c1, * difference @atl (in radians), this function returns non-zero and stores the * transformation which needs to be applied to @cell_in at @pmb. * + * Note that the tolerances will be applied to the primitive unit cell. If + * the reference cell is centered, a primitive unit cell will first be calculated. + * + * Subject to the tolerances, this function will find the transformation which + * gives the best match to the reference cell, using the Euclidian norm in + * G6 [see e.g. Andrews and Bernstein, Acta Cryst. A44 (1988) p1009]. + * * Only the cell parameters will be compared. The relative orientations are * irrelevant. * @@ -2111,7 +2118,6 @@ int compare_reindexed_cell_parameters(UnitCell *cell_in, UnitCell *reference_in, } /* Solution found */ - STATUS("minimum norm = %e\n", min_dist); rtnl_mtx_mtxmult(CB, MCiA, CBMCiA); rtnl_mtx_free(MCiA); *pmb = CBMCiA; |