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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 1528 by gezelter, Fri Dec 17 20:11:05 2010 UTC vs.
Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC

# Line 36 | Line 36
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38   * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
39 > * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 > * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42   #define __OPENMD_C
43   #include "io/ForceFieldOptions.hpp"
# Line 54 | Line 55 | namespace OpenMD {
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)
58 >      DefineOptionalParameter(vdw12scale, "vdW-12-scale");
59 >      DefineOptionalParameter(vdw13scale, "vdW-13-scale");
60 >      DefineOptionalParameter(vdw14scale, "vdW-14-scale");
61 >      DefineOptionalParameter(electrostatic12scale, "electrostatic-12-scale");
62 >      DefineOptionalParameter(electrostatic13scale, "electrostatic-13-scale");
63 >      DefineOptionalParameter(electrostatic14scale, "electrostatic-14-scale");
64 >
65 >      // DefineOptionalParameterWithDefaultValue(vdw12scale, "vdW-12-scale", 0.0);
66 >      // DefineOptionalParameterWithDefaultValue(vdw13scale, "vdW-13-scale", 0.0);
67 >      // DefineOptionalParameterWithDefaultValue(vdw14scale, "vdW-14-scale", 0.0);
68 >      // DefineOptionalParameterWithDefaultValue(electrostatic12scale, "electrostatic-12-scale", 0.0);
69 >      // DefineOptionalParameterWithDefaultValue(electrostatic13scale, "electrostatic-13-scale", 0.0);
70 >      // DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0);
71        DefineOptionalParameterWithDefaultValue(GayBerneMu, "GayBerneMu", 2.0);
72        DefineOptionalParameterWithDefaultValue(GayBerneNu, "GayBerneNu", 1.0);
73        DefineOptionalParameterWithDefaultValue(EAMMixingMethod, "EAMMixingMethod", "Johnson");
74  
75        deprecatedKeywords_.insert("cutoffPolicy");
76      }
69 –
70 –
71 –  void ForceFieldOptions::makeFortranOptions(ForceOptions& fortranForceOptions){
72 –    
73 –    fortranForceOptions.vdw12scale = this->getvdw12scale();
74 –    fortranForceOptions.vdw13scale = this->getvdw13scale();
75 –    fortranForceOptions.vdw14scale = this->getvdw14scale();
76 –    fortranForceOptions.electrostatic12scale = this->getelectrostatic12scale();
77 –    fortranForceOptions.electrostatic13scale = this->getelectrostatic13scale();
78 –    fortranForceOptions.electrostatic14scale = this->getelectrostatic14scale();
79 –    fortranForceOptions.GayBerneMu = this->getGayBerneMu();
80 –    fortranForceOptions.GayBerneNu = this->getGayBerneNu();
81 –
82 –
83 –    std::string DistanceMix = this->getDistanceMixingRule();
84 –    toUpper(DistanceMix);
85 –    if(DistanceMix == "ARITHMETIC"){
86 –      fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE;
87 –    }else if(DistanceMix == "GEOMETRIC"){
88 –      fortranForceOptions.DistanceMixingRule = GEOMETRIC_MIXING_RULE;
89 –    }else if(DistanceMix == "CUBIC"){
90 –      fortranForceOptions.DistanceMixingRule = CUBIC_MIXING_RULE;
91 –    }else{
92 –      fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE;
93 –    }
94 –    std::string EnergyMix = this->getEnergyMixingRule();  
95 –    toUpper(EnergyMix);
96 –    if(EnergyMix == "ARITHMETIC"){
97 –      fortranForceOptions.EnergyMixingRule = ARITHMETIC_MIXING_RULE;
98 –    }else if(EnergyMix == "GEOMETRIC"){
99 –      fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE;
100 –    }else if(EnergyMix == "HHG"){
101 –      fortranForceOptions.EnergyMixingRule = HHG_MIXING_RULE;
102 –    }else{
103 –      fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE;
104 –    }
105 –  }
106 –
77   }

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