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root/OpenMD/trunk/src/io/ForceFieldOptions.cpp
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Comparing trunk/src/io/ForceFieldOptions.cpp (file contents):
Revision 834 by chuckv, Fri Dec 30 23:15:59 2005 UTC vs.
Revision 1005 by gezelter, Sun Jul 16 02:48:00 2006 UTC

# Line 53 | Line 53 | namespace oopse {
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 +
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      }
# Line 80 | Line 87 | namespace oopse {
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      }

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