diff options
| -rw-r--r-- | src/check_hkl.c | 24 |
1 files changed, 12 insertions, 12 deletions
diff --git a/src/check_hkl.c b/src/check_hkl.c index a0acadb6..0f485654 100644 --- a/src/check_hkl.c +++ b/src/check_hkl.c @@ -89,9 +89,9 @@ static void plot_shells(RefList *list, UnitCell *cell, const SymOpList *sym, RefListIterator *iter; RefList *counted; int hmax, kmax, lmax; - double asx, asy, asz; - double bsx, bsy, bsz; - double csx, csy, csz; + double ax, ay, az; + double bx, by, bz; + double cx, cy, cz; possible = malloc(nshells*sizeof(int)); measurements = malloc(nshells*sizeof(unsigned int)); @@ -182,15 +182,15 @@ static void plot_shells(RefList *list, UnitCell *cell, const SymOpList *sym, /* Count the number of reflections possible in each shell */ counted = reflist_new(); - cell_get_reciprocal(cell, &asx, &asy, &asz, - &bsx, &bsy, &bsz, - &csx, &csy, &csz); - hmax = rmax / modulus(asx, asy, asz); - kmax = rmax / modulus(bsx, bsy, bsz); - lmax = rmax / modulus(csx, csy, csz); - for ( h=-hmax; h<hmax; h++ ) { - for ( k=-kmax; k<kmax; k++ ) { - for ( l=-lmax; l<lmax; l++ ) { + cell_get_cartesian(cell, &ax, &ay, &az, + &bx, &by, &bz, + &cx, &cy, &cz); + hmax = rmax * modulus(ax, ay, az); + kmax = rmax * modulus(bx, by, bz); + lmax = rmax * modulus(cx, cy, cz); + for ( h=-hmax; h<=hmax; h++ ) { + for ( k=-kmax; k<=kmax; k++ ) { + for ( l=-lmax; l<=lmax; l++ ) { double d; signed int hs, ks, ls; |