OERotateΒΆ

void OERotate(OEMolBase &mol, const float *m)
void OERotate(OEMolBase &mol, const double *m)
void OERotate(OEConfBase &conf, const float *m)
void OERotate(OEConfBase &conf, const double *m)
void OERotate(OEMCMolBase &mcmol, const float *m)
void OERotate(OEMCMolBase &mcmol, const double *m)

These functions rotate a molecule by the \(3 \times 3\) rotation matrix passed as the m argument that is an array of length nine. The rotation is defined as \(xyz' = m \times xyz\), where \(m\) is the rotation matrix, \(xyz\) is the original vector, and \(xyz\): is the new vector. The overloads for OEConfBase and OEMCMolBase are for efficiency.

mol
The molecule to rotate.
conf
The conformer to rotate.
mcmol
The multi-conformer molecule to rotate.
m
The rotation matrix.

See also