# | Line 36 | Line 36 | |
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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). | |
39 | < | * [4] Vardeman & Gezelter, in progress (2009). |
39 | > | * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
40 | > | * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
41 | */ | |
42 | #include "parallel/ForceDecomposition.hpp" | |
43 | #include "math/Vector3.hpp" | |
# | Line 90 | Line 91 | namespace OpenMD { | |
91 | void ForceDecomposition::fillSelfData(SelfData &sdat, int atom1) { | |
92 | ||
93 | sdat.atype = atypesLocal[atom1]; | |
94 | < | |
95 | < | // Still Missing skippedCharge |
94 | > | |
95 | > | sdat.pot = &embeddingPot; |
96 | > | |
97 | if (storageLayout_ & DataStorage::dslElectroFrame) { | |
98 | sdat.eFrame = &(snap_->atomData.electroFrame[atom1]); | |
99 | } |
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