139 |
|
DeclareParameter(RNEMD_swapTime, RealType); |
140 |
|
DeclareParameter(RNEMD_nBins, int); |
141 |
|
DeclareParameter(RNEMD_swapType, std::string); |
142 |
+ |
DeclareParameter(RNEMD_objectSelection, std::string); |
143 |
+ |
DeclareParameter(UseRestraints, bool); |
144 |
+ |
DeclareParameter(Restraint_objectSelection, std::string); |
145 |
+ |
DeclareParameter(Restraint_type, std::string); |
146 |
+ |
DeclareParameter(Restraint_file, std::string); |
147 |
+ |
DeclareParameter(Restraint_DisplacementSpringConstant, RealType); |
148 |
+ |
DeclareParameter(Restraint_RollSpringConstant, RealType); // phi |
149 |
+ |
DeclareParameter(Restraint_PitchSpringConstant, RealType); // theta |
150 |
+ |
DeclareParameter(Restraint_YawSpringConstant, RealType); // psi |
151 |
|
|
152 |
|
public: |
153 |
|
bool addComponent(Component* comp); |
168 |
|
std::vector<ZConsStamp*> zconstraints_; |
169 |
|
std::map<std::string, MoleculeStamp*> moleculeStamps_; |
170 |
|
std::pair<int, int> taggedAtomPair_; |
162 |
– |
|
171 |
|
}; |
172 |
|
} |
173 |
|
#endif |