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root/OpenMD/trunk/src/io/ForceFieldOptions.cpp
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Comparing trunk/src/io/ForceFieldOptions.cpp (file contents):
Revision 1286 by chuckv, Fri Jul 6 18:14:35 2007 UTC vs.
Revision 1287 by gezelter, Wed Sep 10 18:11:32 2008 UTC

# Line 55 | Line 55 | namespace oopse {
55        DefineOptionalParameterWithDefaultValue(DistanceUnitScaling, "DistanceUnitScaling", 1.0);
56        DefineOptionalParameterWithDefaultValue(AngleUnitScaling, "AngleUnitScaling", 1.0);
57        DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180_is_trans");
58 +      DefineOptionalParameterWithDefaultValue(vdw12scale, "vdW-12-scale", 0.0);
59 +      DefineOptionalParameterWithDefaultValue(vdw13scale, "vdW-13-scale", 0.0);
60        DefineOptionalParameterWithDefaultValue(vdw14scale, "vdW-14-scale", 0.0);
61 +      DefineOptionalParameterWithDefaultValue(electrostatic12scale, "electrostatic-12-scale", 0.0)
62 +      DefineOptionalParameterWithDefaultValue(electrostatic13scale, "electrostatic-13-scale", 0.0)
63        DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0)
64        DefineOptionalParameterWithDefaultValue(GayBerneMu, "GayBerneMu", 2.0);
65        DefineOptionalParameterWithDefaultValue(GayBerneNu, "GayBerneNu", 1.0);
# Line 64 | Line 68 | namespace oopse {
68  
69    void ForceFieldOptions::makeFortranOptions(ForceOptions& fortranForceOptions){
70      
71 +    fortranForceOptions.vdw12scale = this->getvdw12scale();
72 +    fortranForceOptions.vdw13scale = this->getvdw13scale();
73      fortranForceOptions.vdw14scale = this->getvdw14scale();
74 +    fortranForceOptions.electrostatic12scale = this->getelectrostatic12scale();
75 +    fortranForceOptions.electrostatic13scale = this->getelectrostatic13scale();
76      fortranForceOptions.electrostatic14scale = this->getelectrostatic14scale();
77      fortranForceOptions.GayBerneMu = this->getGayBerneMu();
78      fortranForceOptions.GayBerneNu = this->getGayBerneNu();

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