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root/OpenMD/branches/development/src/io/ForceFieldOptions.cpp
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Comparing branches/development/src/io/ForceFieldOptions.cpp (file contents):
Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC vs.
Revision 1587 by gezelter, Fri Jul 8 20:25:32 2011 UTC

# Line 45 | Line 45 | namespace OpenMD {
45  
46      ForceFieldOptions::ForceFieldOptions() {
47        DefineOptionalParameter(Name, "Name");
48 –      DefineOptionalParameter(CutoffPolicy, "cutoffPolicy");
48        DefineOptionalParameterWithDefaultValue(vdWtype, "vdWtype", "Lennard-Jones");
49        DefineOptionalParameterWithDefaultValue(DistanceMixingRule, "DistanceMixingRule", "arithmetic");
50        DefineOptionalParameterWithDefaultValue(DistanceType, "DistanceType", "sigma");
# Line 55 | Line 54 | namespace OpenMD {
54        DefineOptionalParameterWithDefaultValue(DistanceUnitScaling, "DistanceUnitScaling", 1.0);
55        DefineOptionalParameterWithDefaultValue(AngleUnitScaling, "AngleUnitScaling", 1.0);
56        DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180_is_trans");
57 <      DefineOptionalParameterWithDefaultValue(vdw12scale, "vdW-12-scale", 0.0);
58 <      DefineOptionalParameterWithDefaultValue(vdw13scale, "vdW-13-scale", 0.0);
59 <      DefineOptionalParameterWithDefaultValue(vdw14scale, "vdW-14-scale", 0.0);
60 <      DefineOptionalParameterWithDefaultValue(electrostatic12scale, "electrostatic-12-scale", 0.0)
61 <      DefineOptionalParameterWithDefaultValue(electrostatic13scale, "electrostatic-13-scale", 0.0)
62 <      DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0)
57 >      DefineOptionalParameter(vdw12scale, "vdW-12-scale");
58 >      DefineOptionalParameter(vdw13scale, "vdW-13-scale");
59 >      DefineOptionalParameter(vdw14scale, "vdW-14-scale");
60 >      DefineOptionalParameter(electrostatic12scale, "electrostatic-12-scale");
61 >      DefineOptionalParameter(electrostatic13scale, "electrostatic-13-scale");
62 >      DefineOptionalParameter(electrostatic14scale, "electrostatic-14-scale");
63 >
64 >      // DefineOptionalParameterWithDefaultValue(vdw12scale, "vdW-12-scale", 0.0);
65 >      // DefineOptionalParameterWithDefaultValue(vdw13scale, "vdW-13-scale", 0.0);
66 >      // DefineOptionalParameterWithDefaultValue(vdw14scale, "vdW-14-scale", 0.0);
67 >      // DefineOptionalParameterWithDefaultValue(electrostatic12scale, "electrostatic-12-scale", 0.0);
68 >      // DefineOptionalParameterWithDefaultValue(electrostatic13scale, "electrostatic-13-scale", 0.0);
69 >      // DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0);
70        DefineOptionalParameterWithDefaultValue(GayBerneMu, "GayBerneMu", 2.0);
71        DefineOptionalParameterWithDefaultValue(GayBerneNu, "GayBerneNu", 1.0);
72 <    }
72 >      DefineOptionalParameterWithDefaultValue(EAMMixingMethod, "EAMMixingMethod", "Johnson");
73  
74 <
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 <
80 <
81 <    std::string DistanceMix = this->getDistanceMixingRule();
82 <    toUpper(DistanceMix);
83 <    if(DistanceMix == "ARITHMETIC"){
84 <      fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE;
85 <    }else if(DistanceMix == "GEOMETRIC"){
86 <      fortranForceOptions.DistanceMixingRule = GEOMETRIC_MIXING_RULE;
87 <    }else if(DistanceMix == "CUBIC"){
88 <      fortranForceOptions.DistanceMixingRule = CUBIC_MIXING_RULE;
89 <    }else{
90 <      fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE;
74 >      deprecatedKeywords_.insert("cutoffPolicy");
75      }
92 –    std::string EnergyMix = this->getEnergyMixingRule();  
93 –    toUpper(EnergyMix);
94 –    if(EnergyMix == "ARITHMETIC"){
95 –      fortranForceOptions.EnergyMixingRule = ARITHMETIC_MIXING_RULE;
96 –    }else if(EnergyMix == "GEOMETRIC"){
97 –      fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE;
98 –    }else if(EnergyMix == "HHG"){
99 –      fortranForceOptions.EnergyMixingRule = HHG_MIXING_RULE;
100 –    }else{
101 –      fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE;
102 –    }
103 –
104 –
105 –  }
106 –
76   }

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