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.

See also