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 1293 by chuckv, Sun Sep 14 01:32:26 2008 UTC

# Line 38 | Line 38
38   * University of Notre Dame has been advised of the possibility of
39   * such damages.
40   */
41 < #define __C
41 > #define __OOPSE_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");
52        DefineOptionalParameterWithDefaultValue(EnergyMixingRule, "EnergyMixingRule", "geometric");
53        DefineOptionalParameterWithDefaultValue(EnergyUnitScaling, "EnergyUnitScaling", 1.0);
54 +      DefineOptionalParameterWithDefaultValue(MetallicEnergyUnitScaling, "MetallicEnergyUnitScaling", 1.0);
55        DefineOptionalParameterWithDefaultValue(DistanceUnitScaling, "DistanceUnitScaling", 1.0);
56        DefineOptionalParameterWithDefaultValue(AngleUnitScaling, "AngleUnitScaling", 1.0);
57 <      DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180 is trans");
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(electrostatic14scale, "electrostatic-14-scale", 0.0);
62 <      DefineOptionalParameterWithDefaultValue(dielectric, "dielectric", 1.0);
61 >      DefineOptionalParameterWithDefaultValue(electrostatic12scale, "electrostatic-12-scale", 0.0)
62 >      DefineOptionalParameterWithDefaultValue(electrostatic13scale, "electrostatic-13-scale", 0.0)
63 >      DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0)
64 >      DefineOptionalParameterWithDefaultValue(GayBerneMu, "GayBerneMu", 2.0);
65 >      DefineOptionalParameterWithDefaultValue(GayBerneNu, "GayBerneNu", 1.0);
66      }
67  
68  
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;
91      }
# Line 79 | Line 95 | namespace oopse {
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      }

Diff Legend

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