| 83 |
|
dslSkippedCharge = 8192, |
| 84 |
|
dslFlucQPosition = 16384, |
| 85 |
|
dslFlucQVelocity = 32768, |
| 86 |
< |
dslFlucQForce = 65536 |
| 86 |
> |
dslFlucQForce = 65536, |
| 87 |
> |
dslSitePotential = 131072 |
| 88 |
|
}; |
| 89 |
|
|
| 90 |
|
DataStorage(); |
| 141 |
|
vector<RealType> flucQPos; /** fluctuating charges */ |
| 142 |
|
vector<RealType> flucQVel; /** fluctuating charge velocities */ |
| 143 |
|
vector<RealType> flucQFrc; /** fluctuating charge forces */ |
| 144 |
+ |
vector<RealType> sitePotential; /** electrostatic site potentials */ |
| 145 |
|
|
| 146 |
|
static int getBytesPerStuntDouble(int layout); |
| 147 |
|
|