122 |
|
DefineOptionalParameter(PrintPressureTensor, "printPressureTensor"); |
123 |
|
DefineOptionalParameter(ElectrostaticSummationMethod, "electrostaticSummationMethod"); |
124 |
|
DefineOptionalParameter(CutoffPolicy, "cutoffPolicy"); |
125 |
– |
DefineOptionalParameter(StatFileFormat, "statFileFormat"); |
125 |
|
|
126 |
|
DefineOptionalParameterWithDefaultValue(MixingRule, "mixingRule", "standard"); |
127 |
|
DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true); |
136 |
|
DefineOptionalParameterWithDefaultValue(DampingAlpha, "dampingAlpha", 1.5); |
137 |
|
DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0); |
138 |
|
DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0); |
139 |
+ |
DefineOptionalParameterWithDefaultValue(StatFileFormat, "statFileFormat", "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY"); |
140 |
+ |
|
141 |
|
|
142 |
|
} |
143 |
|
|
342 |
|
CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) || isEqualIgnoreCase(std::string("NVT")) || |
343 |
|
isEqualIgnoreCase(std::string("NPTi")) || isEqualIgnoreCase(std::string("NPTf"))|| |
344 |
|
isEqualIgnoreCase(std::string("NPTxyz")) ); |
344 |
– |
|
345 |
|
CheckParameter(Dt, isPositive()); |
346 |
|
CheckParameter(RunTime, isPositive()); |
347 |
|
CheckParameter(InitialConfig, isNotEmpty()); |