91 |
|
DefineOptionalParameter(SurfaceTension, "surfaceTension"); |
92 |
|
DefineOptionalParameter(PrintPressureTensor, "printPressureTensor"); |
93 |
|
DefineOptionalParameter(ElectricField, "electricField"); |
94 |
+ |
DefineOptionalParameter(UniformField, "uniformField"); |
95 |
+ |
//DefineOptionalParameter(PeriodicField, "periodicField"); |
96 |
+ |
//DefineOptionalParameter(PeriodicFieldStrength, "periodicFieldStrength"); |
97 |
+ |
|
98 |
|
|
99 |
|
DefineOptionalParameter(TaggedAtomPair, "taggedAtomPair"); |
100 |
|
DefineOptionalParameter(PrintTaggedPairDistance, "printTaggedPairDistance"); |
162 |
|
false); |
163 |
|
DefineOptionalParameterWithDefaultValue(AccumulateBoxDipole, |
164 |
|
"accumulateBoxDipole", false); |
165 |
+ |
DefineOptionalParameterWithDefaultValue(AccumulateBoxQuadrupole, |
166 |
+ |
"accumulateBoxQuadrupole", false); |
167 |
|
DefineOptionalParameterWithDefaultValue(UseRestraints, "useRestraints", |
168 |
|
false); |
169 |
|
DefineOptionalParameterWithDefaultValue(Restraint_file, "Restraint_file", |
188 |
|
deprecatedKeywords_.insert("minimizerGTol"); |
189 |
|
deprecatedKeywords_.insert("minimizerLSTol"); |
190 |
|
deprecatedKeywords_.insert("minimizerLSMaxIter"); |
191 |
+ |
deprecatedKeywords_.insert("electricField"); |
192 |
|
|
193 |
|
|
194 |
|
} |
211 |
|
isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || |
212 |
|
isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || |
213 |
|
isEqualIgnoreCase("NPTsz") || isEqualIgnoreCase("NPAT") || |
214 |
+ |
isEqualIgnoreCase("NPA") || |
215 |
|
isEqualIgnoreCase("LANGEVINDYNAMICS") || |
216 |
|
isEqualIgnoreCase("LD") || isEqualIgnoreCase("NPRT") || |
217 |
|
isEqualIgnoreCase("NPGT") || isEqualIgnoreCase("NGammaT") || |