| 121 |
|
DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", false); |
| 122 |
|
DefineOptionalParameterWithDefaultValue(OutputForceVector, "outputForceVector", false); |
| 123 |
|
DefineOptionalParameterWithDefaultValue(OutputParticlePotential, "outputParticlePotential", false); |
| 124 |
+ |
DefineOptionalParameterWithDefaultValue(OutputElectricField, "outputElectricField", false); |
| 125 |
+ |
DefineOptionalParameterWithDefaultValue(OutputFluctuatingCharges, "outputFluctuatingCharges", false); |
| 126 |
|
DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0); |
| 127 |
|
DefineOptionalParameterWithDefaultValue(StatFileFormat, "statFileFormat", "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY"); |
| 128 |
|
DefineOptionalParameterWithDefaultValue(UseSphericalBoundaryConditions, "useSphericalBoundaryConditions", false); |
| 141 |
|
DefineOptionalParameterWithDefaultValue(Restraint_file, "Restraint_file", "idealCrystal.in"); |
| 142 |
|
DefineOptionalParameterWithDefaultValue(UseThermodynamicIntegration, "useThermodynamicIntegration", false); |
| 143 |
|
DefineOptionalParameterWithDefaultValue(HULL_Method,"HULL_Method","Convex"); |
| 144 |
< |
|
| 145 |
< |
|
| 144 |
> |
DefineOptionalParameterWithDefaultValue(FlucQPropagator, "flucQ.propagator", "NVT"); |
| 145 |
> |
DefineOptionalParameterWithDefaultValue(FlucQFriction, "flucQ.friction", 1600.0); |
| 146 |
> |
DefineOptionalParameterWithDefaultValue(FlucQTolerance, "flucQ.tolerance", 1.0e-6); |
| 147 |
> |
DefineOptionalParameterWithDefaultValue(FlucQMaxIterations, "flucQ.maxIterations", 100); |
| 148 |
> |
DefineOptionalParameterWithDefaultValue(FlucQTargetTemp, "flucQ.targetTemp", 1.0e-6); |
| 149 |
> |
DefineOptionalParameterWithDefaultValue(FlucQtauThermostat, "flucQ.tauThermostat", 10.0); |
| 150 |
|
|
| 151 |
|
deprecatedKeywords_.insert("nComponents"); |
| 152 |
|
deprecatedKeywords_.insert("nZconstraints"); |
| 218 |
|
CheckParameter(RNEMD_exchangeType, isEqualIgnoreCase("KineticSwap") || isEqualIgnoreCase("KineticScale") || isEqualIgnoreCase("Px") || isEqualIgnoreCase("Py") || isEqualIgnoreCase("Pz") || isEqualIgnoreCase("PxScale") || isEqualIgnoreCase("PyScale") || isEqualIgnoreCase("PzScale")); |
| 219 |
|
CheckParameter(HULL_Method, isEqualIgnoreCase("Convex") || isEqualIgnoreCase("AlphaShape")); |
| 220 |
|
CheckParameter(Alpha, isPositive()); |
| 221 |
< |
|
| 221 |
> |
CheckParameter(FlucQPropagator, isEqualIgnoreCase("NVT") || isEqualIgnoreCase("Langevin") || isEqualIgnoreCase("Minimizer") || isEqualIgnoreCase("Exact") ); |
| 222 |
> |
CheckParameter(FlucQFriction, isNonNegative()); |
| 223 |
> |
CheckParameter(FlucQTolerance, isPositive()); |
| 224 |
> |
CheckParameter(FlucQMaxIterations, isPositive()); |
| 225 |
> |
CheckParameter(FlucQTargetTemp, isNonNegative()); |
| 226 |
> |
CheckParameter(FlucQtauThermostat, isPositive()); |
| 227 |
|
|
| 228 |
|
for(std::vector<Component*>::iterator i = components_.begin(); i != components_.end(); ++i) { |
| 229 |
|
if (!(*i)->findMoleculeStamp(moleculeStamps_)) { |
