diff options
| -rw-r--r-- | src/whirligig.c | 32 |
1 files changed, 30 insertions, 2 deletions
diff --git a/src/whirligig.c b/src/whirligig.c index 2d36839b..9d72f415 100644 --- a/src/whirligig.c +++ b/src/whirligig.c @@ -48,10 +48,35 @@ #include "integer_matrix.h" +static RefList *transform_reflections(RefList *in, IntegerMatrix *m) +{ +} + + static void process_series(struct image *images, signed int *ser, IntegerMatrix **mat, int len) { -// STATUS("Found a rotation series of %i views\n", len); + int i; + RefList *list; + + printf("\n"); + STATUS("Found a rotation series of %i views\n", len); + + for ( i=0; i<len; i++ ) { + Crystal *cr = images[i].crystals[ser[i]]; + RefList *p = transform_reflections(crystal_get_reflections(cr), + mat[i]); + reflist_free(p); + } +} + + +static double moduli_check(double ax, double ay, double az, + double bx, double by, double bz) +{ + double ma = modulus(ax, ay, az); + double mb = modulus(bx, by, bz); + return fabs(ma-mb)/ma; } @@ -61,6 +86,7 @@ static int cells_are_similar(UnitCell *cell1, UnitCell *cell2) double asx2, asy2, asz2, bsx2, bsy2, bsz2, csx2, csy2, csz2; UnitCell *pcell1, *pcell2; const double atl = deg2rad(5.0); + const double ltl = 0.1; /* Compare primitive cells, not centered */ pcell1 = uncenter_cell(cell1, NULL); @@ -82,7 +108,9 @@ static int cells_are_similar(UnitCell *cell1, UnitCell *cell2) if ( angle_between(bsx1, bsy1, bsz1, bsx2, bsy2, bsz2) > atl ) return 0; if ( angle_between(csx1, csy1, csz1, csx2, csy2, csz2) > atl ) return 0; - /* FIXME: Moduli need to be similar as well */ + if ( moduli_check(asx1, asy1, asz1, asx2, asy2, asz2) > ltl ) return 0; + if ( moduli_check(bsx1, bsy1, bsz1, bsx2, bsy2, bsz2) > atl ) return 0; + if ( moduli_check(csx1, csy1, csz1, csx2, csy2, csz2) > atl ) return 0; return 1; } |