| 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; |
| 84 |
|
ParamMap::iterator i =parameters_.find(keyword); |
| 85 |
|
if (i != parameters_.end()) { |
| 86 |
< |
if(isType<int>(value)){ |
| 86 |
> |
if(isInteger(value)){ |
| 87 |
|
int ival = lexi_cast<int>(value); |
| 88 |
|
result = i->second->setData(ival); |
| 89 |
|
} |