diff options
| author | Thomas White <taw@physics.org> | 2020-10-07 12:09:23 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2020-10-07 12:09:23 +0200 |
| commit | ccbf9608b201f424e1bf0204629eb8bd637fe880 (patch) | |
| tree | c8529693e6692bdbeaac76583ceace54ea6fe95c | |
| parent | 62183aacf906f4aff771295aa378cff039dd50ff (diff) | |
TakeTwo: Fix get_chiral_holohedry for "hexagonal H"
Fixes CRYS-240
| -rw-r--r-- | libcrystfel/src/indexers/taketwo.c | 32 |
1 files changed, 11 insertions, 21 deletions
diff --git a/libcrystfel/src/indexers/taketwo.c b/libcrystfel/src/indexers/taketwo.c index c27b50c7..83a1384c 100644 --- a/libcrystfel/src/indexers/taketwo.c +++ b/libcrystfel/src/indexers/taketwo.c @@ -531,7 +531,7 @@ static double matrix_trace(gsl_matrix *a) return tr; } -static char *add_ua(const char *inp, char ua) +static char *add_unique_axis(const char *inp, char ua) { char *pg = malloc(64); if ( pg == NULL ) return NULL; @@ -544,12 +544,13 @@ static char *get_chiral_holohedry(UnitCell *cell) { LatticeType lattice = cell_get_lattice_type(cell); char *pg; - char *pgout = 0; + int add_ua = 1; switch (lattice) { case L_TRICLINIC: pg = "1"; + add_ua = 0; break; case L_MONOCLINIC: @@ -558,6 +559,7 @@ static char *get_chiral_holohedry(UnitCell *cell) case L_ORTHORHOMBIC: pg = "222"; + add_ua = 0; break; case L_TETRAGONAL: @@ -566,11 +568,13 @@ static char *get_chiral_holohedry(UnitCell *cell) case L_RHOMBOHEDRAL: pg = "3_R"; + add_ua = 0; break; case L_HEXAGONAL: if ( cell_get_centering(cell) == 'H' ) { pg = "3_H"; + add_ua = 0; } else { pg = "622"; } @@ -578,6 +582,7 @@ static char *get_chiral_holohedry(UnitCell *cell) case L_CUBIC: pg = "432"; + add_ua = 0; break; default: @@ -585,26 +590,11 @@ static char *get_chiral_holohedry(UnitCell *cell) break; } - switch (lattice) - { - case L_TRICLINIC: - case L_ORTHORHOMBIC: - case L_RHOMBOHEDRAL: - case L_CUBIC: - pgout = strdup(pg); - break; - - case L_MONOCLINIC: - case L_TETRAGONAL: - case L_HEXAGONAL: - pgout = add_ua(pg, cell_get_unique_axis(cell)); - break; - - default: - break; + if ( add_ua ) { + return add_unique_axis(pg, cell_get_unique_axis(cell)); + } else { + return strdup(pg); } - - return pgout; } |