--- branches/development/src/primitives/DirectionalAtom.cpp 2012/08/29 18:13:11 1787 +++ branches/development/src/primitives/DirectionalAtom.cpp 2013/02/20 15:39:39 1850 @@ -35,7 +35,7 @@ * * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). - * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). + * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ @@ -106,10 +106,10 @@ namespace OpenMD { void DirectionalAtom::setA(const RotMat3x3d& a) { ((snapshotMan_->getCurrentSnapshot())->*storage_).aMat[localIndex_] = a; - + if (atomType_->isMultipole()) { RotMat3x3d atrans = a.transpose(); - + if (atomType_->isDipole()) { ((snapshotMan_->getCurrentSnapshot())->*storage_).dipole[localIndex_] = atrans * dipole_; } @@ -147,7 +147,8 @@ namespace OpenMD { Vector3d force; Vector3d torque; Vector3d myEuler; - RealType phi, theta, psi; + RealType phi, theta; + // RealType psi; RealType cphi, sphi, ctheta, stheta; Vector3d ephi; Vector3d etheta; @@ -159,7 +160,7 @@ namespace OpenMD { phi = myEuler[0]; theta = myEuler[1]; - psi = myEuler[2]; + // psi = myEuler[2]; cphi = cos(phi); sphi = sin(phi);