diff options
Diffstat (limited to 'tests/transformation_check.c')
| -rw-r--r-- | tests/transformation_check.c | 35 |
1 files changed, 30 insertions, 5 deletions
diff --git a/tests/transformation_check.c b/tests/transformation_check.c index c5dad16c..06521061 100644 --- a/tests/transformation_check.c +++ b/tests/transformation_check.c @@ -224,25 +224,50 @@ static int check_transformation(UnitCell *cell, IntegerMatrix *tfn, static int check_uncentering(UnitCell *cell) { UnitCell *ct; - IntegerMatrix *tr; + IntegerMatrix *C; + RationalMatrix *Ci; + UnitCell *cback; + double a[9], b[9]; + int i; int fail = 0; STATUS("-----------------------\n"); STATUS("----> Before transformation:\n"); - cell_print(cell); + cell_print_full(cell); - ct = uncenter_cell(cell, &tr); + ct = uncenter_cell(cell, &C, &Ci); if ( ct == NULL ) return 1; STATUS("----> The primitive unit cell:\n"); cell_print(ct); STATUS("----> The matrix to put the centering back:\n"); - intmat_print(tr); + intmat_print(C); + + STATUS("----> The recovered centered cell:\n"); + cback = cell_transform_intmat(ct, C); + cell_print(cback); + + cell_get_cartesian(cell, &a[0], &a[1], &a[2], + &a[3], &a[4], &a[5], + &a[6], &a[7], &a[8]); + cell_get_cartesian(cback, &b[0], &b[1], &b[2], + &b[3], &b[4], &b[5], + &b[6], &b[7], &b[8]); + for ( i=0; i<9; i++ ) { + if ( fabs(a[i] - b[i]) > 1e-12 ) { + fail = 1; + } + } + + if ( fail ) { + ERROR("Original cell not recovered after back transformation\n"); + } - fail = check_same_reflections(cell, ct); + fail += check_same_reflections(cell, ct); cell_free(ct); + cell_free(cback); return fail; } |