134 |
|
|
135 |
|
DefineOptionalParameterWithDefaultValue(UseRNEMD, "useRNEMD", false); |
136 |
|
DefineOptionalParameterWithDefaultValue(RNEMD_swapTime, "RNEMD_swapTime", 100.0); |
137 |
< |
DefineOptionalParameterWithDefaultValue(RNEMD_nBins, "RNEMD_nBins", 15); |
137 |
> |
DefineOptionalParameterWithDefaultValue(RNEMD_nBins, "RNEMD_nBins", 16); |
138 |
|
DefineOptionalParameterWithDefaultValue(RNEMD_swapType, "RNEMD_swapType", "Kinetic"); |
139 |
|
DefineOptionalParameterWithDefaultValue(RNEMD_objectSelection, "RNEMD_objectSelection", "select all"); |
140 |
|
|
205 |
|
CheckParameter(LangevinBufferRadius, isPositive()); |
206 |
|
CheckParameter(NeighborListNeighbors, isPositive()); |
207 |
|
CheckParameter(RNEMD_swapTime, isPositive()); |
208 |
< |
CheckParameter(RNEMD_nBins, isPositive()); |
208 |
> |
CheckParameter(RNEMD_nBins, isPositive() && isEven()); |
209 |
|
CheckParameter(RNEMD_swapType, isEqualIgnoreCase("Kinetic") || isEqualIgnoreCase("Px") || isEqualIgnoreCase("Py") || isEqualIgnoreCase("Pz")); |
210 |
|
|
211 |
|
for(std::vector<Component*>::iterator i = components_.begin(); i != components_.end(); ++i) { |