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);} |
164 |
– |
|
165 |
– |
//std::string getRestraint_file(){ |
168 |
|
|
169 |
|
virtual void validate(); |
170 |
|
private: |