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root/OpenMD/trunk/src/io/ForceFieldOptions.cpp
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Comparing trunk/src/io/ForceFieldOptions.cpp (file contents):
Revision 805 by gezelter, Thu Dec 8 22:05:16 2005 UTC vs.
Revision 1004 by gezelter, Sun Jul 16 02:46:27 2006 UTC

# Line 38 | Line 38
38   * University of Notre Dame has been advised of the possibility of
39   * such damages.
40   */
41 <
41 > #define __C
42   #include "io/ForceFieldOptions.hpp"
43 +
44   namespace oopse {
45  
46      ForceFieldOptions::ForceFieldOptions() {
47        DefineOptionalParameter(Name, "Name");
48 +      DefineOptionalParameter(CutoffPolicy, "cutoffPolicy");
49        DefineOptionalParameterWithDefaultValue(vdWtype, "vdWtype", "Lennard-Jones");
50        DefineOptionalParameterWithDefaultValue(DistanceMixingRule, "DistanceMixingRule", "arithmetic");
51        DefineOptionalParameterWithDefaultValue(DistanceType, "DistanceType", "sigma");
# Line 51 | 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 +
65 +  void ForceFieldOptions::makeFortranOptions(ForceOptions& fortranForceOptions){
66 +    
67 +    fortranForceOptions.vdw14scale = this->getvdw14scale();
68 +    fortranForceOptions.electrostatic14scale = this->getelectrostatic14scale();
69 +    fortranForceOptions.GayBerneMu = this->getGayBerneMu();
70 +    fortranForceOptions.GayBerneNu = this->getGayBerneNu();
71 +
72 +    std::string DistanceMix = this->getDistanceMixingRule();
73 +    toUpper(DistanceMix);
74 +    if(DistanceMix == "ARITHMETIC"){
75 +      fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE;
76 +    }else if(DistanceMix == "GEOMETRIC"){
77 +      fortranForceOptions.DistanceMixingRule = GEOMETRIC_MIXING_RULE;
78 +    }else if(DistanceMix == "CUBIC"){
79 +      fortranForceOptions.DistanceMixingRule = CUBIC_MIXING_RULE;
80 +    }else{
81 +      fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE;
82 +    }
83 +    std::string EnergyMix = this->getEnergyMixingRule();  
84 +    toUpper(EnergyMix);
85 +    if(EnergyMix == "ARITHMETIC"){
86 +      fortranForceOptions.EnergyMixingRule = ARITHMETIC_MIXING_RULE;
87 +    }else if(EnergyMix == "GEOMETRIC"){
88 +      fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE;
89 +    }else if(EnergyMix == "HHG"){
90 +      fortranForceOptions.EnergyMixingRule = HHG_MIXING_RULE;
91 +    }else{
92 +      fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE;
93 +    }
94 +
95 +
96 +  }
97 +
98   }

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