| 110 |
|
DefineOptionalParameter(MTM_Sigma, "MTM_Sigma"); |
| 111 |
|
DefineOptionalParameter(MTM_R, "MTM_R"); |
| 112 |
|
|
| 113 |
+ |
|
| 114 |
|
|
| 115 |
|
DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true); |
| 116 |
|
DefineOptionalParameterWithDefaultValue(UseAtomicVirial, "useAtomicVirial", true); |
| 132 |
|
DefineOptionalParameterWithDefaultValue(UseSphericalBoundaryConditions, "useSphericalBoundaryConditions", false); |
| 133 |
|
DefineOptionalParameterWithDefaultValue(AccumulateBoxDipole, "accumulateBoxDipole", false); |
| 134 |
|
|
| 135 |
+ |
DefineOptionalParameterWithDefaultValue(UseRNEMD, "useRNEMD", false); |
| 136 |
+ |
DefineOptionalParameterWithDefaultValue(RNEMD_swapTime, "RNEMD_swapTime", 100.0); |
| 137 |
+ |
DefineOptionalParameterWithDefaultValue(RNEMD_nBins, "RNEMD_nBins", 15); |
| 138 |
+ |
DefineOptionalParameterWithDefaultValue(RNEMD_swapType, "RNEMD_swapType", "Kinetic"); |
| 139 |
+ |
DefineOptionalParameterWithDefaultValue(RNEMD_objectSelection, "RNEMD_objectSelection", "select all"); |
| 140 |
+ |
|
| 141 |
+ |
|
| 142 |
|
deprecatedKeywords_.insert("nComponents"); |
| 143 |
|
deprecatedKeywords_.insert("nZconstraints"); |
| 144 |
|
deprecatedKeywords_.insert("initialConfig"); |
| 204 |
|
CheckParameter(FrozenBufferRadius, isPositive()); |
| 205 |
|
CheckParameter(LangevinBufferRadius, isPositive()); |
| 206 |
|
CheckParameter(NeighborListNeighbors, isPositive()); |
| 207 |
+ |
CheckParameter(RNEMD_swapTime, isPositive()); |
| 208 |
+ |
CheckParameter(RNEMD_nBins, isPositive()); |
| 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) { |
| 212 |
|
if (!(*i)->findMoleculeStamp(moleculeStamps_)) { |
