OERotate¶

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 9-element array in row-major order. 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.