| 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); |
| 60 |
> |
DeclareParameter(EnergyUnitScaling, RealType); |
| 61 |
> |
DeclareParameter(DistanceUnitScaling, RealType); |
| 62 |
> |
DeclareParameter(AngleUnitScaling, RealType); |
| 63 |
|
DeclareParameter(TorsionAngleConvention, std::string); |
| 64 |
< |
DeclareParameter(vdw14scale, double); |
| 65 |
< |
DeclareParameter(electrostatic14scale, double); |
| 66 |
< |
DeclareParameter(dielectric, double); |
| 64 |
> |
DeclareParameter(vdw14scale, RealType); |
| 65 |
> |
DeclareParameter(electrostatic14scale, RealType); |
| 66 |
> |
DeclareParameter(dielectric, RealType); |
| 67 |
|
|
| 68 |
|
public: |
| 69 |
|
ForceFieldOptions(); |
| 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 |
|
} |
| 90 |
< |
else if (isType<double>(value)){ |
| 91 |
< |
double dval = lexi_cast<double>(value); |
| 90 |
> |
else if (isType<RealType>(value)){ |
| 91 |
> |
RealType dval = lexi_cast<RealType>(value); |
| 92 |
|
result = i->second->setData(dval); |
| 93 |
|
} else{ |
| 94 |
|
result = i->second->setData(value); |
