diff options
| -rw-r--r-- | src/post-refinement.c | 28 |
1 files changed, 28 insertions, 0 deletions
diff --git a/src/post-refinement.c b/src/post-refinement.c index 12a29cb2..6630cfc9 100644 --- a/src/post-refinement.c +++ b/src/post-refinement.c @@ -245,10 +245,36 @@ static void apply_cell_shift(UnitCell *cell, int k, double shift) double asx, asy, asz; double bsx, bsy, bsz; double csx, csy, csz; + double as, bs, cs; cell_get_reciprocal(cell, &asx, &asy, &asz, &bsx, &bsy, &bsz, &csx, &csy, &csz); + as = modulus(asx, asy, asz); + bs = modulus(bsx, bsy, bsz); + cs = modulus(csx, csy, csz); + + /* Forbid any step which looks too large */ + switch ( k ) + { + case GPARAM_ASX : + case GPARAM_ASY : + case GPARAM_ASZ : + if ( fabs(shift) > 0.1*as ) return; + break; + + case GPARAM_BSX : + case GPARAM_BSY : + case GPARAM_BSZ : + if ( fabs(shift) > 0.1*bs ) return; + break; + + case GPARAM_CSX : + case GPARAM_CSY : + case GPARAM_CSZ : + if ( fabs(shift) > 0.1*cs ) return; + break; + } switch ( k ) { @@ -284,12 +310,14 @@ static void apply_shift(Crystal *cr, int k, double shift) switch ( k ) { case GPARAM_DIV : + if ( shift > 0.1*image->div ) return; image->div += shift; if ( image->div < 0.0 ) image->div = 0.0; break; case GPARAM_R : t = crystal_get_profile_radius(cr); + if ( shift > 0.1*t ) return; t += shift; crystal_set_profile_radius(cr, t); break; |