| 70 |
|
DeclareParameter(electrostatic14scale, RealType); |
| 71 |
|
DeclareParameter(GayBerneMu, RealType); |
| 72 |
|
DeclareParameter(GayBerneNu, RealType); |
| 73 |
+ |
DeclareParameter(EAMMixingMethod, std::string); |
| 74 |
|
|
| 75 |
|
public: |
| 76 |
|
ForceFieldOptions(); |
| 84 |
|
CheckParameter(EnergyMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")) || isEqualIgnoreCase(std::string("hhg"))); |
| 85 |
|
CheckParameter(TorsionAngleConvention, isEqualIgnoreCase(std::string("180 is trans")) || isEqualIgnoreCase(std::string("0 is trans"))); |
| 86 |
|
CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL"))); |
| 87 |
+ |
CheckParameter(EAMMixingMethod, isEqualIgnoreCase(std::string("JOHNSON")) || isEqualIgnoreCase(std::string("DAW"))); |
| 88 |
|
} |
| 89 |
|
|
| 90 |
|
bool setData(const std::string& keyword, const std::string& value) { |