56 |
|
DeclareParameter(DistanceMixingRule, std::string); |
57 |
|
DeclareParameter(DistanceType, std::string); |
58 |
|
DeclareParameter(EnergyMixingRule, std::string); |
59 |
+ |
DeclareParameter(CutoffPolicy, std::string); |
60 |
|
DeclareParameter(EnergyUnitScaling, double); |
61 |
|
DeclareParameter(DistanceUnitScaling, double); |
62 |
|
DeclareParameter(AngleUnitScaling, double); |
76 |
|
CheckParameter(DistanceType, isEqualIgnoreCase(std::string("sigma")) || isEqualIgnoreCase(std::string("Rmin"))); |
77 |
|
CheckParameter(EnergyMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric"))); |
78 |
|
CheckParameter(TorsionAngleConvention, isEqualIgnoreCase(std::string("180 is trans")) || isEqualIgnoreCase(std::string("0 is trans"))); |
79 |
< |
} |
79 |
> |
CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL"))); |
80 |
> |
} |
81 |
|
|
82 |
|
bool setData(const std::string& keyword, const std::string& value) { |
83 |
|
bool result; |