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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 981 by gezelter, Mon Jun 5 18:24:45 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 71 | Line 73 | namespace oopse {
73        fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE;
74      }else if(DistanceMix == "GEOMETRIC"){
75        fortranForceOptions.DistanceMixingRule = GEOMETRIC_MIXING_RULE;
76 +    }else if(DistanceMix == "CUBIC"){
77 +      fortranForceOptions.DistanceMixingRule = CUBIC_MIXING_RULE;
78      }else{
79        fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE;
80      }
# Line 80 | Line 84 | namespace oopse {
84        fortranForceOptions.EnergyMixingRule = ARITHMETIC_MIXING_RULE;
85      }else if(EnergyMix == "GEOMETRIC"){
86        fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE;
87 +    }else if(EnergyMix == "HHG"){
88 +      fortranForceOptions.EnergyMixingRule = HHG_MIXING_RULE;
89      }else{
90        fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE;
91      }

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