| 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 |
|
} |
