diff options
Diffstat (limited to 'src/cell.c')
| -rw-r--r-- | src/cell.c | 60 |
1 files changed, 60 insertions, 0 deletions
@@ -938,3 +938,63 @@ void cell_fudge_gslcblas() STATUS("%p\n", cblas_sgemm); } #endif + + +UnitCell *rotate_cell(UnitCell *in, double omega, double phi, double rot) +{ + UnitCell *out; + double asx, asy, asz; + double bsx, bsy, bsz; + double csx, csy, csz; + double xnew, ynew, znew; + + cell_get_reciprocal(in, &asx, &asy, &asz, &bsx, &bsy, + &bsz, &csx, &csy, &csz); + + /* Rotate by "omega" about +z (parallel to c* and c unless triclinic) */ + xnew = asx*cos(omega) + asy*sin(omega); + ynew = -asx*sin(omega) + asy*cos(omega); + znew = asz; + asx = xnew; asy = ynew; asz = znew; + xnew = bsx*cos(omega) + bsy*sin(omega); + ynew = -bsx*sin(omega) + bsy*cos(omega); + znew = bsz; + bsx = xnew; bsy = ynew; bsz = znew; + xnew = csx*cos(omega) + csy*sin(omega); + ynew = -csx*sin(omega) + csy*cos(omega); + znew = csz; + csx = xnew; csy = ynew; csz = znew; + + /* Rotate by "phi" about +x (not parallel to anything specific) */ + xnew = asx; + ynew = asy*cos(phi) + asz*sin(phi); + znew = -asy*sin(phi) + asz*cos(phi); + asx = xnew; asy = ynew; asz = znew; + xnew = bsx; + ynew = bsy*cos(phi) + bsz*sin(phi); + znew = -bsy*sin(phi) + bsz*cos(phi); + bsx = xnew; bsy = ynew; bsz = znew; + xnew = csx; + ynew = csy*cos(phi) + csz*sin(phi); + znew = -csy*sin(phi) + csz*cos(phi); + csx = xnew; csy = ynew; csz = znew; + + /* Rotate by "rot" about the new +z (in-plane rotation) */ + xnew = asx*cos(rot) + asy*sin(rot); + ynew = -asx*sin(rot) + asy*cos(rot); + znew = asz; + asx = xnew; asy = ynew; asz = znew; + xnew = bsx*cos(rot) + bsy*sin(rot); + ynew = -bsx*sin(rot) + bsy*cos(rot); + znew = bsz; + bsx = xnew; bsy = ynew; bsz = znew; + xnew = csx*cos(rot) + csy*sin(rot); + ynew = -csx*sin(rot) + csy*cos(rot); + znew = csz; + csx = xnew; csy = ynew; csz = znew; + + out = cell_new_from_cell(in); + cell_set_reciprocal(out, asx, asy, asz, bsx, bsy, bsz, csx, csy, csz); + + return out; +} |