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Comparing branches/development/src/primitives/DirectionalAtom.cpp (file contents):
Revision 1787 by gezelter, Wed Aug 29 18:13:11 2012 UTC vs.
Revision 1850 by gezelter, Wed Feb 20 15:39:39 2013 UTC

# Line 35 | Line 35
35   *                                                                      
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38 < * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39   * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
# Line 106 | Line 106 | namespace OpenMD {
106    
107    void DirectionalAtom::setA(const RotMat3x3d& a) {
108      ((snapshotMan_->getCurrentSnapshot())->*storage_).aMat[localIndex_] = a;
109 <
109 >
110      if (atomType_->isMultipole()) {
111        RotMat3x3d atrans = a.transpose();
112 <      
112 >
113        if (atomType_->isDipole()) {
114          ((snapshotMan_->getCurrentSnapshot())->*storage_).dipole[localIndex_] = atrans * dipole_;
115        }
# Line 147 | Line 147 | namespace OpenMD {
147      Vector3d force;
148      Vector3d torque;
149      Vector3d myEuler;
150 <    RealType phi, theta, psi;
150 >    RealType phi, theta;
151 >    // RealType psi;
152      RealType cphi, sphi, ctheta, stheta;
153      Vector3d ephi;
154      Vector3d etheta;
# Line 159 | Line 160 | namespace OpenMD {
160      
161      phi = myEuler[0];
162      theta = myEuler[1];
163 <    psi = myEuler[2];
163 >    // psi = myEuler[2];
164      
165      cphi = cos(phi);
166      sphi = sin(phi);

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