119 |
|
DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0); |
120 |
|
DefineOptionalParameterWithDefaultValue(StatFileFormat, "statFileFormat", "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY"); |
121 |
|
DefineOptionalParameterWithDefaultValue(UseSphericalBoundaryConditions, "useSphericalBoundaryConditions", false); |
122 |
+ |
DefineOptionalParameterWithDefaultValue(AccumulateBoxDipole, "accumulateBoxDipole", false); |
123 |
|
|
124 |
|
|
125 |
|
deprecatedKeywords_.insert("nComponents"); |
149 |
|
CheckParameter(SwitchingRadius, isNonNegative()); |
150 |
|
CheckParameter(Dielectric, isPositive()); |
151 |
|
CheckParameter(ThermalTime, isNonNegative()); |
152 |
< |
CheckParameter(TargetPressure, isPositive()); |
152 |
> |
// CheckParameter(TargetPressure, isPositive()); |
153 |
|
CheckParameter(TauThermostat, isPositive()); |
154 |
|
CheckParameter(TauBarostat, isPositive()); |
155 |
|
CheckParameter(ZconsTime, isPositive()); |
172 |
|
CheckParameter(ThermIntDistSpringConst, isPositive()); |
173 |
|
CheckParameter(ThermIntThetaSpringConst, isPositive()); |
174 |
|
CheckParameter(ThermIntOmegaSpringConst, isPositive()); |
175 |
< |
CheckParameter(SurfaceTension, isNonNegative()); |
175 |
> |
// CheckParameter(SurfaceTension, isNonNegative()); |
176 |
|
CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase("NONE") || isEqualIgnoreCase("SHIFTED_POTENTIAL") || isEqualIgnoreCase("SHIFTED_FORCE") || isEqualIgnoreCase("REACTION_FIELD")); |
177 |
|
CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase("UNDAMPED") || isEqualIgnoreCase("DAMPED")); |
178 |
|
CheckParameter(CutoffPolicy, isEqualIgnoreCase("MIX") || isEqualIgnoreCase("MAX") || isEqualIgnoreCase("TRADITIONAL")); |