# | Line 47 | Line 47 | namespace OpenMD { | |
---|---|---|
47 | using namespace std; | |
48 | namespace OpenMD { | |
49 | ||
50 | < | ForceDecomposition::ForceDecomposition(SimInfo* info) : info_(info) { |
50 | > | ForceDecomposition::ForceDecomposition(SimInfo* info, InteractionManager* iMan) : info_(info), interactionMan_(iMan) { |
51 | sman_ = info_->getSnapshotManager(); | |
52 | storageLayout_ = sman_->getStorageLayout(); | |
53 | ff_ = info_->getForceField(); | |
54 | + | userChoseCutoff_ = false; |
55 | ||
56 | Globals* simParams_ = info_->getSimParams(); | |
57 | ||
# | Line 109 | Line 110 | namespace OpenMD { | |
110 | sdat.dfrhodrho = &(snap_->atomData.functionalDerivative[atom1]); | |
111 | } | |
112 | ||
113 | + | if (storageLayout_ & DataStorage::dslParticlePot) { |
114 | + | sdat.particlePot = &(snap_->atomData.particlePot[atom1]); |
115 | + | } |
116 | + | |
117 | return sdat; | |
118 | } | |
119 |
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