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 |
|
|