| 63 |
|
DeclareParameter(dielectric, double); |
| 64 |
|
|
| 65 |
|
public: |
| 66 |
< |
ForceFieldOptions() { |
| 67 |
< |
DefineOptionalParameter(Name, "Name"); |
| 68 |
< |
DefineOptionalParameterWithDefaultValue(vdWtype, "vdWtype", "Lennard-Jones"); |
| 69 |
< |
DefineOptionalParameterWithDefaultValue(DistanceMixingRule, "DistanceMixingRule", "arithmetic"); |
| 70 |
< |
DefineOptionalParameterWithDefaultValue(DistanceType, "DistanceType", "sigma"); |
| 71 |
< |
DefineOptionalParameterWithDefaultValue(EnergyMixingRule, "EnergyMixingRule", "geometric"); |
| 72 |
< |
DefineOptionalParameterWithDefaultValue(EnergyUnitScaling, "EnergyUnitScaling", 1.0); |
| 73 |
< |
DefineOptionalParameterWithDefaultValue(DistanceUnitScaling, "DistanceUnitScaling", 1.0); |
| 74 |
< |
DefineOptionalParameterWithDefaultValue(AngleUnitScaling, "AngleUnitScaling", 1.0); |
| 75 |
< |
DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180 is trans"); |
| 76 |
< |
DefineOptionalParameterWithDefaultValue(vdw14scale, "vdW-14-scale", 0.0); |
| 77 |
< |
DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0); |
| 78 |
< |
DefineOptionalParameterWithDefaultValue(dielectric, "dielectric", 1.0); |
| 79 |
< |
} |
| 80 |
< |
|
| 66 |
> |
ForceFieldOptions(); |
| 67 |
|
ForceFieldOptions(const ForceFieldOptions&); |
| 68 |
|
ForceFieldOptions& operator = (const ForceFieldOptions&); |
| 69 |
|
|
| 97 |
|
|
| 98 |
|
return result; |
| 99 |
|
} |
| 100 |
< |
|
| 100 |
> |
|
| 101 |
> |
void tellFortranOptions(); |
| 102 |
|
private: |
| 103 |
|
typedef std::map<std::string, ParameterBase*> ParamMap; |
| 104 |
|
ParamMap parameters_; |
