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root/OpenMD/trunk/src/io/ForceFieldOptions.cpp
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Comparing trunk/src/io/ForceFieldOptions.cpp (file contents):
Revision 983 by gezelter, Tue Jun 6 17:43:28 2006 UTC vs.
Revision 1293 by chuckv, Sun Sep 14 01:32:26 2008 UTC

# Line 38 | Line 38
38   * University of Notre Dame has been advised of the possibility of
39   * such damages.
40   */
41 < #define __C
41 > #define __OOPSE_C
42   #include "io/ForceFieldOptions.hpp"
43  
44   namespace oopse {
# Line 51 | Line 51 | namespace oopse {
51        DefineOptionalParameterWithDefaultValue(DistanceType, "DistanceType", "sigma");
52        DefineOptionalParameterWithDefaultValue(EnergyMixingRule, "EnergyMixingRule", "geometric");
53        DefineOptionalParameterWithDefaultValue(EnergyUnitScaling, "EnergyUnitScaling", 1.0);
54 +      DefineOptionalParameterWithDefaultValue(MetallicEnergyUnitScaling, "MetallicEnergyUnitScaling", 1.0);
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)
59 –      DefineOptionalParameterWithDefaultValue(dielectric, "dielectric", 1.0);
64        DefineOptionalParameterWithDefaultValue(GayBerneMu, "GayBerneMu", 2.0);
65        DefineOptionalParameterWithDefaultValue(GayBerneNu, "GayBerneNu", 1.0);
66      }
# 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();
79  
72 –    std::cout << "GBM = " <<  fortranForceOptions.GayBerneMu << " GBN = " << fortranForceOptions.GayBerneNu  << std::endl;
80  
81      std::string DistanceMix = this->getDistanceMixingRule();
82      toUpper(DistanceMix);

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