# | Line 53 | Line 53 | namespace oopse { | |
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53 | DefineOptionalParameterWithDefaultValue(EnergyUnitScaling, "EnergyUnitScaling", 1.0); | |
54 | DefineOptionalParameterWithDefaultValue(DistanceUnitScaling, "DistanceUnitScaling", 1.0); | |
55 | DefineOptionalParameterWithDefaultValue(AngleUnitScaling, "AngleUnitScaling", 1.0); | |
56 | < | DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180 is trans"); |
56 | > | DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180_is_trans"); |
57 | DefineOptionalParameterWithDefaultValue(vdw14scale, "vdW-14-scale", 0.0); | |
58 | < | DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0); |
58 | > | 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 | } | |
63 | ||
64 | ||
# | Line 64 | Line 66 | namespace oopse { | |
66 | ||
67 | fortranForceOptions.vdw14scale = this->getvdw14scale(); | |
68 | fortranForceOptions.electrostatic14scale = this->getelectrostatic14scale(); | |
69 | + | fortranForceOptions.GayBerneMu = this->getGayBerneMu(); |
70 | + | fortranForceOptions.GayBerneNu = this->getGayBerneNu(); |
71 | ||
72 | std::string DistanceMix = this->getDistanceMixingRule(); | |
73 | toUpper(DistanceMix); | |
# | Line 71 | Line 75 | namespace oopse { | |
75 | fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE; | |
76 | }else if(DistanceMix == "GEOMETRIC"){ | |
77 | fortranForceOptions.DistanceMixingRule = GEOMETRIC_MIXING_RULE; | |
78 | + | }else if(DistanceMix == "CUBIC"){ |
79 | + | fortranForceOptions.DistanceMixingRule = CUBIC_MIXING_RULE; |
80 | }else{ | |
81 | fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE; | |
82 | } | |
# | Line 80 | Line 86 | namespace oopse { | |
86 | fortranForceOptions.EnergyMixingRule = ARITHMETIC_MIXING_RULE; | |
87 | }else if(EnergyMix == "GEOMETRIC"){ | |
88 | fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE; | |
89 | + | }else if(EnergyMix == "HHG"){ |
90 | + | fortranForceOptions.EnergyMixingRule = HHG_MIXING_RULE; |
91 | }else{ | |
92 | fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE; | |
93 | } |
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