| 112 |
|
DeclareParameter(ElectrostaticScreeningMethod, std::string); |
| 113 |
|
DeclareParameter(DampingAlpha, RealType); |
| 114 |
|
DeclareParameter(Dielectric, RealType); |
| 115 |
+ |
DeclareParameter(CutoffMethod, std::string); |
| 116 |
|
DeclareParameter(CutoffPolicy, std::string); |
| 117 |
|
DeclareParameter(SwitchingFunctionType, std::string); |
| 118 |
|
DeclareParameter(CompressDumpFile, bool); |
| 119 |
|
DeclareParameter(OutputForceVector, bool); |
| 120 |
+ |
DeclareParameter(OutputParticlePotential, bool); |
| 121 |
|
DeclareParameter(SkinThickness, RealType); |
| 122 |
|
DeclareParameter(StatFileFormat, std::string); |
| 123 |
|
DeclareParameter(HydroPropFile, std::string); |
| 141 |
|
DeclareParameter(RNEMD_exchangeType, std::string); |
| 142 |
|
DeclareParameter(RNEMD_objectSelection, std::string); |
| 143 |
|
DeclareParameter(RNEMD_targetFlux, RealType); |
| 144 |
+ |
DeclareParameter(RNEMD_binShift, bool); |
| 145 |
+ |
DeclareParameter(RNEMD_outputDimensionalTemperature, bool); |
| 146 |
|
DeclareParameter(UseRestraints, bool); |
| 147 |
|
DeclareParameter(Restraint_file, std::string); |
| 148 |
|
DeclareParameter(HULL_Method, std::string); |
| 149 |
|
DeclareParameter(Alpha, RealType); |
| 150 |
+ |
DeclareAlterableParameter(MDfileVersion, int); |
| 151 |
|
|
| 152 |
|
public: |
| 153 |
|
bool addComponent(Component* comp); |
| 165 |
|
int getNRestraintStamps() {return restraints_.size();} |
| 166 |
|
std::vector<RestraintStamp*> getRestraintStamps() {return restraints_;} |
| 167 |
|
RestraintStamp* getRestraintStampAt(int index) {return restraints_.at(index);} |
| 163 |
– |
|
| 164 |
– |
//std::string getRestraint_file(){ |
| 168 |
|
|
| 169 |
|
virtual void validate(); |
| 170 |
|
private: |
