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#include "utils/ParameterManager.hpp" |
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#include "utils/StringUtils.hpp" |
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#include "io/ParamConstraint.hpp" |
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+ |
#define __C |
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+ |
#include "UseTheForce/fForceOptions.h" |
| 50 |
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|
| 51 |
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namespace oopse { |
| 52 |
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| 65 |
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DeclareParameter(dielectric, double); |
| 66 |
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|
| 67 |
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public: |
| 68 |
< |
ForceFieldOptions() { |
| 67 |
< |
DefineOptionalParameter(Name, "Name"); |
| 68 |
< |
DefineOptionalParameterWithDefaultValue(vdWtype, "vdWtype", "Lennard-Jones"); |
| 69 |
< |
DefineOptionalParameterWithDefaultValue(DistanceMixingRule, "DistanceMixingRule", "arithmetic"); |
| 70 |
< |
DefineOptionalParameterWithDefaultValue(DistanceType, "DistanceType", "sigma"); |
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< |
DefineOptionalParameterWithDefaultValue(EnergyMixingRule, "EnergyMixingRule", "geometric"); |
| 72 |
< |
DefineOptionalParameterWithDefaultValue(EnergyUnitScaling, "EnergyUnitScaling", 1.0); |
| 73 |
< |
DefineOptionalParameterWithDefaultValue(DistanceUnitScaling, "DistanceUnitScaling", 1.0); |
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< |
DefineOptionalParameterWithDefaultValue(AngleUnitScaling, "AngleUnitScaling", 1.0); |
| 75 |
< |
DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180 is trans"); |
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< |
DefineOptionalParameterWithDefaultValue(vdw14scale, "vdW-14-scale", 0.0); |
| 77 |
< |
DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0); |
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< |
DefineOptionalParameterWithDefaultValue(dielectric, "dielectric", 1.0); |
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< |
} |
| 80 |
< |
|
| 68 |
> |
ForceFieldOptions(); |
| 69 |
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ForceFieldOptions(const ForceFieldOptions&); |
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ForceFieldOptions& operator = (const ForceFieldOptions&); |
| 71 |
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|
| 99 |
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|
| 100 |
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return result; |
| 101 |
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} |
| 102 |
< |
|
| 102 |
> |
|
| 103 |
> |
void makeFortranOptions(ForceOptions & fortranForceOptions); |
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private: |
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typedef std::map<std::string, ParameterBase*> ParamMap; |
| 106 |
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ParamMap parameters_; |
