diff options
Diffstat (limited to 'libcrystfel')
| -rw-r--r-- | libcrystfel/src/cell-utils.c | 42 | ||||
| -rw-r--r-- | libcrystfel/src/cell-utils.h | 1 |
2 files changed, 43 insertions, 0 deletions
diff --git a/libcrystfel/src/cell-utils.c b/libcrystfel/src/cell-utils.c index d5662971..482ea111 100644 --- a/libcrystfel/src/cell-utils.c +++ b/libcrystfel/src/cell-utils.c @@ -256,6 +256,48 @@ void cell_print(UnitCell *cell) } +void cell_print_oneline(UnitCell *cell) +{ + LatticeType lt; + char cen; + + if ( cell == NULL ) { + STATUS("(NULL cell)\n"); + return; + } + + lt = cell_get_lattice_type(cell); + cen = cell_get_centering(cell); + + STATUS("%s %c", str_lattice(lt), cen); + + if ( (lt==L_MONOCLINIC) || (lt==L_TETRAGONAL) || ( lt==L_HEXAGONAL) + || ( (lt==L_ORTHORHOMBIC) && (cen=='A') ) + || ( (lt==L_ORTHORHOMBIC) && (cen=='B') ) + || ( (lt==L_ORTHORHOMBIC) && (cen=='C') ) ) + { + STATUS(", unique axis %c", cell_get_unique_axis(cell)); + } + + if ( cell_has_parameters(cell) ) { + + double a, b, c, alpha, beta, gamma; + + if ( !right_handed(cell) ) { + STATUS(" (left handed)"); + } + + cell_get_parameters(cell, &a, &b, &c, &alpha, &beta, &gamma); + + STATUS(" %.2f %.2f %.2f A, %.2f %.2f %.2f deg\n", + a*1e10, b*1e10, c*1e10, + rad2deg(alpha), rad2deg(beta), rad2deg(gamma)); + } else { + STATUS(", no cell parameters.\n"); + } +} + + void cell_print_full(UnitCell *cell) { cell_print(cell); diff --git a/libcrystfel/src/cell-utils.h b/libcrystfel/src/cell-utils.h index 05618385..e98c8da2 100644 --- a/libcrystfel/src/cell-utils.h +++ b/libcrystfel/src/cell-utils.h @@ -57,6 +57,7 @@ extern UnitCell *rotate_cell(UnitCell *in, double omega, double phi, double rot); extern void cell_print(UnitCell *cell); +extern void cell_print_oneline(UnitCell *cell); extern void cell_print_full(UnitCell *cell); extern UnitCell *load_cell_from_pdb(const char *filename); |