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root/OpenMD/trunk/src/parallel/ForceDecomposition.cpp
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Comparing trunk/src/parallel/ForceDecomposition.cpp (file contents):
Revision 1878 by gezelter, Wed Aug 22 02:28:28 2012 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 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 55 | Line 55 | namespace OpenMD {
55      ff_ = info_->getForceField();
56      userChoseCutoff_ = false;
57  
58 +    usePeriodicBoundaryConditions_ = info->getSimParams()->getUsePeriodicBoundaryConditions();
59 +
60      Globals* simParams_ = info_->getSimParams();    
61      if (simParams_->havePrintHeatFlux()) {
62        if (simParams_->getPrintHeatFlux()) {
# Line 101 | Line 103 | namespace OpenMD {
103      sdat.pot = &embeddingPot;
104      sdat.excludedPot = &excludedSelfPot;
105  
106 <    if (storageLayout_ & DataStorage::dslElectroFrame) {
107 <      sdat.eFrame = &(snap_->atomData.electroFrame[atom1]);
106 >    if (storageLayout_ & DataStorage::dslDipole) {
107 >      sdat.dipole = &(snap_->atomData.dipole[atom1]);
108      }
109 <    
109 >
110 >    if (storageLayout_ & DataStorage::dslQuadrupole) {
111 >      sdat.quadrupole = &(snap_->atomData.quadrupole[atom1]);
112 >    }
113 >
114      if (storageLayout_ & DataStorage::dslTorque) {
115        sdat.t = &(snap_->atomData.torque[atom1]);
116      }

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