diff options
| author | Thomas White <taw@physics.org> | 2019-08-16 10:22:59 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2019-08-22 17:03:28 +0200 |
| commit | 5ab96056a6d1972a248abb154ea5df0ffda44d06 (patch) | |
| tree | 6109f459ec7395a182ff78edfa95f298d54f8c28 /libcrystfel/src/cell-utils.c | |
| parent | 29cce73cf8b97dc7e58ebc94e5ddc42a70c98233 (diff) | |
Clean up / debug
Diffstat (limited to 'libcrystfel/src/cell-utils.c')
| -rw-r--r-- | libcrystfel/src/cell-utils.c | 13 |
1 files changed, 8 insertions, 5 deletions
diff --git a/libcrystfel/src/cell-utils.c b/libcrystfel/src/cell-utils.c index 5937a9c6..097ee463 100644 --- a/libcrystfel/src/cell-utils.c +++ b/libcrystfel/src/cell-utils.c @@ -2358,7 +2358,7 @@ IntegerMatrix *reduce_g6(struct g6 g, double epsrel) g.D = -2*s*g.B + g.D; g.E = g.E - s*g.F; - STATUS("R5\n"); + STATUS("step 5\n"); } else if ( GT(fabs(g.E), g.A) || (EQ(g.A, g.E) && LT(2.0*g.D, g.F)) @@ -2377,7 +2377,7 @@ IntegerMatrix *reduce_g6(struct g6 g, double epsrel) g.D = g.D - s*g.F; g.E = -2*s*g.A + g.E; - STATUS("R6\n"); + STATUS("step 6\n"); } else if ( GT(fabs(g.F), g.A) || (EQ(g.A, g.F) && LT(2.0*g.D, g.E)) @@ -2396,7 +2396,7 @@ IntegerMatrix *reduce_g6(struct g6 g, double epsrel) g.D = g.D - s*g.E; g.F = -2*s*g.A + g.F; - STATUS("R7\n"); + STATUS("step 7\n"); } else if ( LT(g.A+g.B+g.C+g.D+g.E+g.F, 0.0) || ( (EQ(g.A+g.B+g.C+g.D+g.E+g.F, 0.0) @@ -2413,7 +2413,7 @@ IntegerMatrix *reduce_g6(struct g6 g, double epsrel) g.D = 2.0*g.B + g.D + g.F; g.E = 2.0*g.A + g.E + g.F; - STATUS("R8\n"); + STATUS("step 8\n"); } else { finished = 1; @@ -2423,6 +2423,9 @@ IntegerMatrix *reduce_g6(struct g6 g, double epsrel) debug_lattice(g, eps); + assert(is_burger(g, eps)); + assert(is_niggli(g, eps)); + intmat_free(M); return T; } @@ -2458,7 +2461,6 @@ int compare_lattices(UnitCell *cell_in, UnitCell *reference_in, RationalMatrix *CB; IntegerMatrix *Mcell; IntegerMatrix *Mref; - double eps; struct g6 g6cell; struct g6 g6ref; @@ -2481,6 +2483,7 @@ int compare_lattices(UnitCell *cell_in, UnitCell *reference_in, /* Compare cells (including nearby ones, possibly permuting * axes if close to equality) */ + STATUS("Reduced cell:\n"); intmat_free(Mcell); intmat_free(Mref); |