| 49 |
|
namespace OpenMD { |
| 50 |
|
|
| 51 |
|
ForceDecomposition::ForceDecomposition(SimInfo* info, InteractionManager* iMan) : info_(info), interactionMan_(iMan), needVelocities_(false) { |
| 52 |
+ |
|
| 53 |
|
sman_ = info_->getSnapshotManager(); |
| 54 |
|
storageLayout_ = sman_->getStorageLayout(); |
| 55 |
|
ff_ = info_->getForceField(); |
| 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]); |