# | Line 51 | Line 51 | namespace oopse { | |
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51 | DefineOptionalParameterWithDefaultValue(DistanceType, "DistanceType", "sigma"); | |
52 | DefineOptionalParameterWithDefaultValue(EnergyMixingRule, "EnergyMixingRule", "geometric"); | |
53 | DefineOptionalParameterWithDefaultValue(EnergyUnitScaling, "EnergyUnitScaling", 1.0); | |
54 | + | DefineOptionalParameterWithDefaultValue(MetallicEnergyUnitScaling, "MetallicEnergyUnitScaling", 1.0); |
55 | DefineOptionalParameterWithDefaultValue(DistanceUnitScaling, "DistanceUnitScaling", 1.0); | |
56 | DefineOptionalParameterWithDefaultValue(AngleUnitScaling, "AngleUnitScaling", 1.0); | |
57 | DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180_is_trans"); | |
58 | DefineOptionalParameterWithDefaultValue(vdw14scale, "vdW-14-scale", 0.0); | |
59 | DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0) | |
59 | – | DefineOptionalParameterWithDefaultValue(dielectric, "dielectric", 1.0); |
60 | DefineOptionalParameterWithDefaultValue(GayBerneMu, "GayBerneMu", 2.0); | |
61 | DefineOptionalParameterWithDefaultValue(GayBerneNu, "GayBerneNu", 1.0); | |
62 | } | |
# | Line 69 | Line 69 | namespace oopse { | |
69 | fortranForceOptions.GayBerneMu = this->getGayBerneMu(); | |
70 | fortranForceOptions.GayBerneNu = this->getGayBerneNu(); | |
71 | ||
72 | + | |
73 | std::string DistanceMix = this->getDistanceMixingRule(); | |
74 | toUpper(DistanceMix); | |
75 | if(DistanceMix == "ARITHMETIC"){ |
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+ | Added lines |
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> | Changed lines |