diff options
| author | Thomas White <taw@physics.org> | 2019-08-16 10:21:30 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2019-08-22 17:03:28 +0200 |
| commit | 29cce73cf8b97dc7e58ebc94e5ddc42a70c98233 (patch) | |
| tree | e8e0d980287eddd4ce38f071d31983964c7827de /libcrystfel | |
| parent | 0b8430c5401803690c8ca659b533d0b1d3b022e0 (diff) | |
Determine cell reduction tolerance automatically
Diffstat (limited to 'libcrystfel')
| -rw-r--r-- | libcrystfel/src/cell-utils.c | 20 |
1 files changed, 15 insertions, 5 deletions
diff --git a/libcrystfel/src/cell-utils.c b/libcrystfel/src/cell-utils.c index 1d351910..5937a9c6 100644 --- a/libcrystfel/src/cell-utils.c +++ b/libcrystfel/src/cell-utils.c @@ -2203,16 +2203,28 @@ static void mult_in_place(IntegerMatrix *T, IntegerMatrix *M) } +/* Cell volume from G6 components */ +static double g6_volume(struct g6 g) +{ + return sqrt(g.A*g.B*g.C + - 0.25*(g.A*g.D*g.D + g.B*g.E*g.E + g.C*g.F*g.F - g.D*g.E*g.F)); +} + + /* NB The G6 components are passed by value, not reference. * It's the caller's reponsibility to apply the matrix to the cell and * re-calculate the G6 vector, if required. */ -IntegerMatrix *reduce_g6(struct g6 g, double eps) +IntegerMatrix *reduce_g6(struct g6 g, double epsrel) { IntegerMatrix *T; IntegerMatrix *M; int finished; + double eps; + eps = pow(g6_volume(g), 1.0/3.0) * epsrel; + eps = eps*eps; STATUS("eps = %e\n", eps); + T = intmat_identity(3); M = intmat_new(3, 3); @@ -2464,10 +2476,8 @@ int compare_lattices(UnitCell *cell_in, UnitCell *reference_in, g6ref = cell_get_G6(reference); /* Convert both to reduced basis (stably) */ - eps = pow(cell_get_volume(cell), 1.0/3.0) * 1e-5; - Mcell = reduce_g6(g6cell, eps); - eps = pow(cell_get_volume(reference), 1.0/3.0) * 1e-5; - Mref = reduce_g6(g6ref, eps); + Mcell = reduce_g6(g6cell, 1e-5); + Mref = reduce_g6(g6ref, 1e-5); /* Compare cells (including nearby ones, possibly permuting * axes if close to equality) */ |