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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 1479 by gezelter, Mon Jul 26 19:00:48 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        DefineOptionalParameterWithDefaultValue(EAMMixingMethod, "EAMMixingMethod", "Johnson");
67 –    }
73  
74 <
70 <  void ForceFieldOptions::makeFortranOptions(ForceOptions& fortranForceOptions){
71 <    
72 <    fortranForceOptions.vdw12scale = this->getvdw12scale();
73 <    fortranForceOptions.vdw13scale = this->getvdw13scale();
74 <    fortranForceOptions.vdw14scale = this->getvdw14scale();
75 <    fortranForceOptions.electrostatic12scale = this->getelectrostatic12scale();
76 <    fortranForceOptions.electrostatic13scale = this->getelectrostatic13scale();
77 <    fortranForceOptions.electrostatic14scale = this->getelectrostatic14scale();
78 <    fortranForceOptions.GayBerneMu = this->getGayBerneMu();
79 <    fortranForceOptions.GayBerneNu = this->getGayBerneNu();
80 <
81 <
82 <    std::string DistanceMix = this->getDistanceMixingRule();
83 <    toUpper(DistanceMix);
84 <    if(DistanceMix == "ARITHMETIC"){
85 <      fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE;
86 <    }else if(DistanceMix == "GEOMETRIC"){
87 <      fortranForceOptions.DistanceMixingRule = GEOMETRIC_MIXING_RULE;
88 <    }else if(DistanceMix == "CUBIC"){
89 <      fortranForceOptions.DistanceMixingRule = CUBIC_MIXING_RULE;
90 <    }else{
91 <      fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE;
74 >      deprecatedKeywords_.insert("cutoffPolicy");
75      }
93 –    std::string EnergyMix = this->getEnergyMixingRule();  
94 –    toUpper(EnergyMix);
95 –    if(EnergyMix == "ARITHMETIC"){
96 –      fortranForceOptions.EnergyMixingRule = ARITHMETIC_MIXING_RULE;
97 –    }else if(EnergyMix == "GEOMETRIC"){
98 –      fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE;
99 –    }else if(EnergyMix == "HHG"){
100 –      fortranForceOptions.EnergyMixingRule = HHG_MIXING_RULE;
101 –    }else{
102 –      fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE;
103 –    }
104 –
105 –
106 –  }
107 –
76   }

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