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root/OpenMD/branches/development/src/visitors/AtomVisitor.cpp
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Comparing branches/development/src/visitors/AtomVisitor.cpp (file contents):
Revision 1814 by gezelter, Tue Nov 27 21:13:48 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 143 | Line 143 | namespace OpenMD {
143      } else if (ma.isDipole()) {
144        u = datom->getDipole();
145      } else if (ma.isQuadrupole()) {
146 <      u = datom->getQuadrupole().getColumn(2);
146 >      //u = datom->getQuadrupole().getColumn(2);
147 >      u = datom->getA().transpose()*V3Z;
148      }
149      atomData = new AtomData;
150      atomData->setID("ATOMDATA");

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