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*/ |
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#define __C |
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#include "io/ForceFieldOptions.hpp" |
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< |
#include "UseTheForce/fForceOptions.h" |
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< |
#include "UseTheForce/DarkSide/fForceOptions_interface.h" |
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> |
|
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namespace oopse { |
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|
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ForceFieldOptions::ForceFieldOptions() { |
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DefineOptionalParameter(Name, "Name"); |
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+ |
DefineOptionalParameter(CutoffPolicy, "cutoffPolicy"); |
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DefineOptionalParameterWithDefaultValue(vdWtype, "vdWtype", "Lennard-Jones"); |
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DefineOptionalParameterWithDefaultValue(DistanceMixingRule, "DistanceMixingRule", "arithmetic"); |
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DefineOptionalParameterWithDefaultValue(DistanceType, "DistanceType", "sigma"); |
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DefineOptionalParameterWithDefaultValue(EnergyMixingRule, "EnergyMixingRule", "geometric"); |
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DefineOptionalParameterWithDefaultValue(EnergyUnitScaling, "EnergyUnitScaling", 1.0); |
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DefineOptionalParameterWithDefaultValue(MetallicEnergyUnitScaling, "MetallicEnergyUnitScaling", 1.0); |
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DefineOptionalParameterWithDefaultValue(DistanceUnitScaling, "DistanceUnitScaling", 1.0); |
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DefineOptionalParameterWithDefaultValue(AngleUnitScaling, "AngleUnitScaling", 1.0); |
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< |
DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180 is trans"); |
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> |
DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180_is_trans"); |
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DefineOptionalParameterWithDefaultValue(vdw14scale, "vdW-14-scale", 0.0); |
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< |
DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0); |
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< |
DefineOptionalParameterWithDefaultValue(dielectric, "dielectric", 1.0); |
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> |
DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0) |
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> |
DefineOptionalParameterWithDefaultValue(GayBerneMu, "GayBerneMu", 2.0); |
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> |
DefineOptionalParameterWithDefaultValue(GayBerneNu, "GayBerneNu", 1.0); |
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} |
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|
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|
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< |
void ForceFieldOptions::tellFortranOptions(){ |
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< |
ForceOptions fortranForceOptions; |
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> |
void ForceFieldOptions::makeFortranOptions(ForceOptions& fortranForceOptions){ |
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|
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fortranForceOptions.vdw14scale = this->getvdw14scale(); |
| 68 |
< |
fortranForceOptions.vdw14scale = this->getvdw14scale(); |
| 69 |
< |
|
| 68 |
> |
fortranForceOptions.electrostatic14scale = this->getelectrostatic14scale(); |
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> |
fortranForceOptions.GayBerneMu = this->getGayBerneMu(); |
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> |
fortranForceOptions.GayBerneNu = this->getGayBerneNu(); |
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|
| 72 |
+ |
|
| 73 |
+ |
std::string DistanceMix = this->getDistanceMixingRule(); |
| 74 |
+ |
toUpper(DistanceMix); |
| 75 |
+ |
if(DistanceMix == "ARITHMETIC"){ |
| 76 |
+ |
fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE; |
| 77 |
+ |
}else if(DistanceMix == "GEOMETRIC"){ |
| 78 |
+ |
fortranForceOptions.DistanceMixingRule = GEOMETRIC_MIXING_RULE; |
| 79 |
+ |
}else if(DistanceMix == "CUBIC"){ |
| 80 |
+ |
fortranForceOptions.DistanceMixingRule = CUBIC_MIXING_RULE; |
| 81 |
+ |
}else{ |
| 82 |
+ |
fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE; |
| 83 |
+ |
} |
| 84 |
+ |
std::string EnergyMix = this->getEnergyMixingRule(); |
| 85 |
+ |
toUpper(EnergyMix); |
| 86 |
+ |
if(EnergyMix == "ARITHMETIC"){ |
| 87 |
+ |
fortranForceOptions.EnergyMixingRule = ARITHMETIC_MIXING_RULE; |
| 88 |
+ |
}else if(EnergyMix == "GEOMETRIC"){ |
| 89 |
+ |
fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE; |
| 90 |
+ |
}else if(EnergyMix == "HHG"){ |
| 91 |
+ |
fortranForceOptions.EnergyMixingRule = HHG_MIXING_RULE; |
| 92 |
+ |
}else{ |
| 93 |
+ |
fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE; |
| 94 |
+ |
} |
| 95 |
+ |
|
| 96 |
+ |
|
| 97 |
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} |
| 98 |
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|
| 99 |
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} |
