85 |
|
bool initialized_; |
86 |
|
bool doParticlePot_; |
87 |
|
bool doElectricField_; |
88 |
+ |
bool doSitePotential_; |
89 |
|
bool doHeatFlux_; |
90 |
|
bool doLongRangeCorrections_; |
91 |
|
bool usePeriodicBoundaryConditions_; |
114 |
|
map<Bend*, BendDataSet> bendDataSets; |
115 |
|
map<Torsion*, TorsionDataSet> torsionDataSets; |
116 |
|
map<Inversion*, InversionDataSet> inversionDataSets; |
117 |
< |
vector<pair<int, int> > neighborList; |
117 |
> |
vector<pair<int, int> > neighborList_; |
118 |
|
|
119 |
|
vector<RealType> vdwScale_; |
120 |
|
vector<RealType> electrostaticScale_; |