diff options
| -rw-r--r-- | src/cell.c | 20 |
1 files changed, 16 insertions, 4 deletions
@@ -462,12 +462,26 @@ const char *cell_get_pointgroup(UnitCell *cell) /********************************* Utilities **********************************/ +static const char *cell_rep(UnitCell *cell) +{ + switch ( cell->rep ) { + case CELL_REP_CRYST: + return "crystallographic, direct space"; + case CELL_REP_CART: + return "cartesian, direct space"; + case CELL_REP_RECIP: + return "cartesian, reciprocal space"; + } + + return "unknown"; +} + + void cell_print(UnitCell *cell) { double asx, asy, asz; double bsx, bsy, bsz; double csx, csy, csz; - double angles[3]; double a, b, c, alpha, beta, gamma; double ax, ay, az, bx, by, bz, cx, cy, cz; @@ -495,9 +509,7 @@ void cell_print(UnitCell *cell) STATUS("cstar = %10.3e %10.3e %10.3e m^-1 (modulus = %10.3e m^-1)\n", csx, csy, csz, modulus(csx, csy, csz)); - angles[0] = angle_between(bsx, bsy, bsz, csx, csy, csz); - angles[1] = angle_between(asx, asy, asz, csx, csy, csz); - angles[2] = angle_between(asx, asy, asz, bsx, bsy, bsz); + STATUS("Cell representation is %s.\n", cell_rep(cell)); } |