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root/OpenMD/branches/development/src/parallel/ForceDecomposition.cpp
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Comparing branches/development/src/parallel/ForceDecomposition.cpp (file contents):
Revision 1755 by gezelter, Thu Jun 14 01:58:35 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 99 | Line 99 | namespace OpenMD {
99      sdat.atype = atypesLocal[atom1];
100  
101      sdat.pot = &embeddingPot;
102 +    sdat.excludedPot = &excludedSelfPot;
103  
104 <    if (storageLayout_ & DataStorage::dslElectroFrame) {
105 <      sdat.eFrame = &(snap_->atomData.electroFrame[atom1]);
104 >    if (storageLayout_ & DataStorage::dslDipole) {
105 >      sdat.dipole = &(snap_->atomData.dipole[atom1]);
106      }
107 <    
107 >
108 >    if (storageLayout_ & DataStorage::dslQuadrupole) {
109 >      sdat.quadrupole = &(snap_->atomData.quadrupole[atom1]);
110 >    }
111 >
112      if (storageLayout_ & DataStorage::dslTorque) {
113        sdat.t = &(snap_->atomData.torque[atom1]);
114      }

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