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root/OpenMD/branches/development/src/primitives/RigidBody.cpp
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Comparing branches/development/src/primitives/RigidBody.cpp (file contents):
Revision 1844 by gezelter, Wed Jan 30 14:43:08 2013 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 290 | Line 290 | namespace OpenMD {
290  
291      for (unsigned int i = 0; i < atoms_.size(); i++) {
292        
293 +      atype = atoms_[i]->getAtomType();
294 +
295        afrc = atoms_[i]->getFrc();
296        apos = atoms_[i]->getPos();
297        rpos = apos - pos;
# Line 307 | Line 309 | namespace OpenMD {
309          atrq = atoms_[i]->getTrq();
310          trq += atrq;
311        }
312 +
313        if ((sl & DataStorage::dslElectricField) && (atype->isElectrostatic())) {
314          ef += atoms_[i]->getElectricField();
315          eCount++;

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