| 45 |
|
|
| 46 |
|
ForceFieldOptions::ForceFieldOptions() { |
| 47 |
|
DefineOptionalParameter(Name, "Name"); |
| 48 |
– |
DefineOptionalParameter(CutoffPolicy, "cutoffPolicy"); |
| 48 |
|
DefineOptionalParameterWithDefaultValue(vdWtype, "vdWtype", "Lennard-Jones"); |
| 49 |
|
DefineOptionalParameterWithDefaultValue(DistanceMixingRule, "DistanceMixingRule", "arithmetic"); |
| 50 |
|
DefineOptionalParameterWithDefaultValue(DistanceType, "DistanceType", "sigma"); |
| 63 |
|
DefineOptionalParameterWithDefaultValue(GayBerneMu, "GayBerneMu", 2.0); |
| 64 |
|
DefineOptionalParameterWithDefaultValue(GayBerneNu, "GayBerneNu", 1.0); |
| 65 |
|
DefineOptionalParameterWithDefaultValue(EAMMixingMethod, "EAMMixingMethod", "Johnson"); |
| 67 |
– |
} |
| 66 |
|
|
| 67 |
< |
|
| 70 |
< |
void ForceFieldOptions::makeFortranOptions(ForceOptions& fortranForceOptions){ |
| 71 |
< |
|
| 72 |
< |
fortranForceOptions.vdw12scale = this->getvdw12scale(); |
| 73 |
< |
fortranForceOptions.vdw13scale = this->getvdw13scale(); |
| 74 |
< |
fortranForceOptions.vdw14scale = this->getvdw14scale(); |
| 75 |
< |
fortranForceOptions.electrostatic12scale = this->getelectrostatic12scale(); |
| 76 |
< |
fortranForceOptions.electrostatic13scale = this->getelectrostatic13scale(); |
| 77 |
< |
fortranForceOptions.electrostatic14scale = this->getelectrostatic14scale(); |
| 78 |
< |
fortranForceOptions.GayBerneMu = this->getGayBerneMu(); |
| 79 |
< |
fortranForceOptions.GayBerneNu = this->getGayBerneNu(); |
| 80 |
< |
|
| 81 |
< |
|
| 82 |
< |
std::string DistanceMix = this->getDistanceMixingRule(); |
| 83 |
< |
toUpper(DistanceMix); |
| 84 |
< |
if(DistanceMix == "ARITHMETIC"){ |
| 85 |
< |
fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE; |
| 86 |
< |
}else if(DistanceMix == "GEOMETRIC"){ |
| 87 |
< |
fortranForceOptions.DistanceMixingRule = GEOMETRIC_MIXING_RULE; |
| 88 |
< |
}else if(DistanceMix == "CUBIC"){ |
| 89 |
< |
fortranForceOptions.DistanceMixingRule = CUBIC_MIXING_RULE; |
| 90 |
< |
}else{ |
| 91 |
< |
fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE; |
| 67 |
> |
deprecatedKeywords_.insert("cutoffPolicy"); |
| 68 |
|
} |
| 93 |
– |
std::string EnergyMix = this->getEnergyMixingRule(); |
| 94 |
– |
toUpper(EnergyMix); |
| 95 |
– |
if(EnergyMix == "ARITHMETIC"){ |
| 96 |
– |
fortranForceOptions.EnergyMixingRule = ARITHMETIC_MIXING_RULE; |
| 97 |
– |
}else if(EnergyMix == "GEOMETRIC"){ |
| 98 |
– |
fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE; |
| 99 |
– |
}else if(EnergyMix == "HHG"){ |
| 100 |
– |
fortranForceOptions.EnergyMixingRule = HHG_MIXING_RULE; |
| 101 |
– |
}else{ |
| 102 |
– |
fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE; |
| 103 |
– |
} |
| 104 |
– |
|
| 105 |
– |
|
| 106 |
– |
} |
| 107 |
– |
|
| 69 |
|
} |
