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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 983 by gezelter, Tue Jun 6 17:43:28 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 +    std::cout << "GBM = " <<  fortranForceOptions.GayBerneMu << " GBN = " << fortranForceOptions.GayBerneNu  << std::endl;
73 +
74      std::string DistanceMix = this->getDistanceMixingRule();
75      toUpper(DistanceMix);
76      if(DistanceMix == "ARITHMETIC"){
77        fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE;
78      }else if(DistanceMix == "GEOMETRIC"){
79        fortranForceOptions.DistanceMixingRule = GEOMETRIC_MIXING_RULE;
80 +    }else if(DistanceMix == "CUBIC"){
81 +      fortranForceOptions.DistanceMixingRule = CUBIC_MIXING_RULE;
82      }else{
83        fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE;
84      }
# Line 80 | Line 88 | namespace oopse {
88        fortranForceOptions.EnergyMixingRule = ARITHMETIC_MIXING_RULE;
89      }else if(EnergyMix == "GEOMETRIC"){
90        fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE;
91 +    }else if(EnergyMix == "HHG"){
92 +      fortranForceOptions.EnergyMixingRule = HHG_MIXING_RULE;
93      }else{
94        fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE;
95      }

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