ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/trunk/src/io/ForceFieldOptions.cpp
(Generate patch)

Comparing trunk/src/io/ForceFieldOptions.cpp (file contents):
Revision 822 by chuckv, Wed Dec 28 21:44:06 2005 UTC vs.
Revision 1050 by chrisfen, Fri Sep 22 22:19:59 2006 UTC

# Line 45 | Line 45 | 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 52 | 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);
59 <      DefineOptionalParameterWithDefaultValue(dielectric, "dielectric", 1.0);
58 >      DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0)
59 >      DefineOptionalParameterWithDefaultValue(GayBerneMu, "GayBerneMu", 2.0);
60 >      DefineOptionalParameterWithDefaultValue(GayBerneNu, "GayBerneNu", 1.0);
61      }
62  
63  
# Line 63 | Line 65 | namespace oopse {
65      
66      fortranForceOptions.vdw14scale = this->getvdw14scale();
67      fortranForceOptions.electrostatic14scale = this->getelectrostatic14scale();
68 +    fortranForceOptions.GayBerneMu = this->getGayBerneMu();
69 +    fortranForceOptions.GayBerneNu = this->getGayBerneNu();
70  
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      }
# Line 79 | Line 86 | namespace oopse {
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      }

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines