49 |
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namespace OpenMD { |
50 |
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51 |
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ForceDecomposition::ForceDecomposition(SimInfo* info, InteractionManager* iMan) : info_(info), interactionMan_(iMan), needVelocities_(false) { |
52 |
+ |
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53 |
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sman_ = info_->getSnapshotManager(); |
54 |
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storageLayout_ = sman_->getStorageLayout(); |
55 |
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ff_ = info_->getForceField(); |
99 |
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sdat.atype = atypesLocal[atom1]; |
100 |
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101 |
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sdat.pot = &embeddingPot; |
102 |
+ |
sdat.excludedPot = &excludedSelfPot; |
103 |
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104 |
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if (storageLayout_ & DataStorage::dslElectroFrame) { |
105 |
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sdat.eFrame = &(snap_->atomData.electroFrame[atom1]); |