| 35 |
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* |
| 36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
< |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
|
#define __OPENMD_C |
| 43 |
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#include "io/ForceFieldOptions.hpp" |
| 46 |
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|
| 47 |
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ForceFieldOptions::ForceFieldOptions() { |
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DefineOptionalParameter(Name, "Name"); |
| 48 |
– |
DefineOptionalParameter(CutoffPolicy, "cutoffPolicy"); |
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DefineOptionalParameterWithDefaultValue(vdWtype, "vdWtype", "Lennard-Jones"); |
| 50 |
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DefineOptionalParameterWithDefaultValue(DistanceMixingRule, "DistanceMixingRule", "arithmetic"); |
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DefineOptionalParameterWithDefaultValue(DistanceType, "DistanceType", "sigma"); |
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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"); |
| 58 |
< |
DefineOptionalParameterWithDefaultValue(vdw12scale, "vdW-12-scale", 0.0); |
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< |
DefineOptionalParameterWithDefaultValue(vdw13scale, "vdW-13-scale", 0.0); |
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< |
DefineOptionalParameterWithDefaultValue(vdw14scale, "vdW-14-scale", 0.0); |
| 61 |
< |
DefineOptionalParameterWithDefaultValue(electrostatic12scale, "electrostatic-12-scale", 0.0) |
| 62 |
< |
DefineOptionalParameterWithDefaultValue(electrostatic13scale, "electrostatic-13-scale", 0.0) |
| 63 |
< |
DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0) |
| 58 |
> |
DefineOptionalParameter(vdw12scale, "vdW-12-scale"); |
| 59 |
> |
DefineOptionalParameter(vdw13scale, "vdW-13-scale"); |
| 60 |
> |
DefineOptionalParameter(vdw14scale, "vdW-14-scale"); |
| 61 |
> |
DefineOptionalParameter(electrostatic12scale, "electrostatic-12-scale"); |
| 62 |
> |
DefineOptionalParameter(electrostatic13scale, "electrostatic-13-scale"); |
| 63 |
> |
DefineOptionalParameter(electrostatic14scale, "electrostatic-14-scale"); |
| 64 |
> |
|
| 65 |
> |
// DefineOptionalParameterWithDefaultValue(vdw12scale, "vdW-12-scale", 0.0); |
| 66 |
> |
// DefineOptionalParameterWithDefaultValue(vdw13scale, "vdW-13-scale", 0.0); |
| 67 |
> |
// DefineOptionalParameterWithDefaultValue(vdw14scale, "vdW-14-scale", 0.0); |
| 68 |
> |
// DefineOptionalParameterWithDefaultValue(electrostatic12scale, "electrostatic-12-scale", 0.0); |
| 69 |
> |
// DefineOptionalParameterWithDefaultValue(electrostatic13scale, "electrostatic-13-scale", 0.0); |
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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); |
| 73 |
< |
} |
| 73 |
> |
DefineOptionalParameterWithDefaultValue(EAMMixingMethod, "EAMMixingMethod", "Johnson"); |
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|
|
| 75 |
< |
|
| 69 |
< |
void ForceFieldOptions::makeFortranOptions(ForceOptions& fortranForceOptions){ |
| 70 |
< |
|
| 71 |
< |
fortranForceOptions.vdw12scale = this->getvdw12scale(); |
| 72 |
< |
fortranForceOptions.vdw13scale = this->getvdw13scale(); |
| 73 |
< |
fortranForceOptions.vdw14scale = this->getvdw14scale(); |
| 74 |
< |
fortranForceOptions.electrostatic12scale = this->getelectrostatic12scale(); |
| 75 |
< |
fortranForceOptions.electrostatic13scale = this->getelectrostatic13scale(); |
| 76 |
< |
fortranForceOptions.electrostatic14scale = this->getelectrostatic14scale(); |
| 77 |
< |
fortranForceOptions.GayBerneMu = this->getGayBerneMu(); |
| 78 |
< |
fortranForceOptions.GayBerneNu = this->getGayBerneNu(); |
| 79 |
< |
|
| 80 |
< |
|
| 81 |
< |
std::string DistanceMix = this->getDistanceMixingRule(); |
| 82 |
< |
toUpper(DistanceMix); |
| 83 |
< |
if(DistanceMix == "ARITHMETIC"){ |
| 84 |
< |
fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE; |
| 85 |
< |
}else if(DistanceMix == "GEOMETRIC"){ |
| 86 |
< |
fortranForceOptions.DistanceMixingRule = GEOMETRIC_MIXING_RULE; |
| 87 |
< |
}else if(DistanceMix == "CUBIC"){ |
| 88 |
< |
fortranForceOptions.DistanceMixingRule = CUBIC_MIXING_RULE; |
| 89 |
< |
}else{ |
| 90 |
< |
fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE; |
| 75 |
> |
deprecatedKeywords_.insert("cutoffPolicy"); |
| 76 |
|
} |
| 92 |
– |
std::string EnergyMix = this->getEnergyMixingRule(); |
| 93 |
– |
toUpper(EnergyMix); |
| 94 |
– |
if(EnergyMix == "ARITHMETIC"){ |
| 95 |
– |
fortranForceOptions.EnergyMixingRule = ARITHMETIC_MIXING_RULE; |
| 96 |
– |
}else if(EnergyMix == "GEOMETRIC"){ |
| 97 |
– |
fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE; |
| 98 |
– |
}else if(EnergyMix == "HHG"){ |
| 99 |
– |
fortranForceOptions.EnergyMixingRule = HHG_MIXING_RULE; |
| 100 |
– |
}else{ |
| 101 |
– |
fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE; |
| 102 |
– |
} |
| 103 |
– |
|
| 104 |
– |
|
| 105 |
– |
} |
| 106 |
– |
|
| 77 |
|
} |
