130 |
|
|
131 |
|
CheckParameter(ForceField, isNotEmpty()); |
132 |
|
CheckParameter(TargetTemp, isPositive()); |
133 |
< |
CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) || isEqualIgnoreCase(std::string("NVT")) || isEqualIgnoreCase(std::string("NPTi")) || isEqualIgnoreCase(std::string("NPTf")) || isEqualIgnoreCase(std::string("NPTxyz")) ); |
133 |
> |
CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) || |
134 |
> |
isEqualIgnoreCase(std::string("NVT")) || |
135 |
> |
isEqualIgnoreCase(std::string("NPTi")) || |
136 |
> |
isEqualIgnoreCase(std::string("NPTf")) || |
137 |
> |
isEqualIgnoreCase(std::string("NPTxyz")) ); |
138 |
|
CheckParameter(Dt, isPositive()); |
139 |
|
CheckParameter(RunTime, isPositive()); |
140 |
|
CheckParameter(InitialConfig, isNotEmpty()); |
152 |
|
CheckParameter(ZconsTime, isPositive()); |
153 |
|
CheckParameter(ZconsTol, isPositive()); |
154 |
|
CheckParameter(Seed, isPositive()); |
155 |
< |
CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) || isEqualIgnoreCase(std::string("CG"))); |
155 |
> |
CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) || |
156 |
> |
isEqualIgnoreCase(std::string("CG"))); |
157 |
|
CheckParameter(MinimizerMaxIter, isPositive()); |
158 |
|
CheckParameter(MinimizerWriteFrq, isPositive()); |
159 |
|
CheckParameter(MinimizerStepSize, isPositive()); |
171 |
|
CheckParameter(ThermIntThetaSpringConst, isPositive()); |
172 |
|
CheckParameter(ThermIntOmegaSpringConst, isPositive()); |
173 |
|
CheckParameter(SurfaceTension, isPositive()); |
174 |
< |
CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase(std::string("NONE")) || isEqualIgnoreCase(std::string("SHIFTED_POTENTIAL")) || isEqualIgnoreCase(std::string("SHIFTED_FORCE")) || isEqualIgnoreCase(std::string("REACTION_FIELD"))); |
175 |
< |
CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase(std::string("UNDAMPED")) || isEqualIgnoreCase(std::string("DAMPED"))); |
176 |
< |
CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL"))); |
177 |
< |
CheckParameter(SwitchingFunctionType, isEqualIgnoreCase(std::string("CUBIC")) || isEqualIgnoreCase(std::string("FIFTH_ORDER_POLYNOMIAL"))); |
174 |
> |
CheckParameter(ElectrostaticSummationMethod, |
175 |
> |
isEqualIgnoreCase(std::string("NONE")) || |
176 |
> |
isEqualIgnoreCase(std::string("SHIFTED_POTENTIAL")) || |
177 |
> |
isEqualIgnoreCase(std::string("SHIFTED_FORCE")) || |
178 |
> |
isEqualIgnoreCase(std::string("REACTION_FIELD"))); |
179 |
> |
CheckParameter(ElectrostaticScreeningMethod, |
180 |
> |
isEqualIgnoreCase(std::string("UNDAMPED")) || |
181 |
> |
isEqualIgnoreCase(std::string("DAMPED"))); |
182 |
> |
CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || |
183 |
> |
isEqualIgnoreCase(std::string("MAX")) || |
184 |
> |
isEqualIgnoreCase(std::string("TRADITIONAL"))); |
185 |
> |
CheckParameter(SwitchingFunctionType, |
186 |
> |
isEqualIgnoreCase(std::string("CUBIC")) || |
187 |
> |
isEqualIgnoreCase(std::string("FIFTH_ORDER_POLYNOMIAL"))); |
188 |
|
//CheckParameter(StatFileFormat,); |
189 |
|
//CheckParameter(MixingRule,); |
190 |
|
CheckParameter(OrthoBoxTolerance, isPositive()); |