--- trunk/src/io/ForceFieldOptions.cpp	2005/12/08 22:05:16	805
+++ trunk/src/io/ForceFieldOptions.cpp	2008/09/10 18:11:32	1287
@@ -38,23 +38,70 @@
  * University of Notre Dame has been advised of the possibility of
  * such damages.
  */
-
+#define __C
 #include "io/ForceFieldOptions.hpp"
+
 namespace oopse {
 
     ForceFieldOptions::ForceFieldOptions() {
       DefineOptionalParameter(Name, "Name");
+      DefineOptionalParameter(CutoffPolicy, "cutoffPolicy");
       DefineOptionalParameterWithDefaultValue(vdWtype, "vdWtype", "Lennard-Jones");
       DefineOptionalParameterWithDefaultValue(DistanceMixingRule, "DistanceMixingRule", "arithmetic");
       DefineOptionalParameterWithDefaultValue(DistanceType, "DistanceType", "sigma");
       DefineOptionalParameterWithDefaultValue(EnergyMixingRule, "EnergyMixingRule", "geometric");
       DefineOptionalParameterWithDefaultValue(EnergyUnitScaling, "EnergyUnitScaling", 1.0);
+      DefineOptionalParameterWithDefaultValue(MetallicEnergyUnitScaling, "MetallicEnergyUnitScaling", 1.0);
       DefineOptionalParameterWithDefaultValue(DistanceUnitScaling, "DistanceUnitScaling", 1.0);
       DefineOptionalParameterWithDefaultValue(AngleUnitScaling, "AngleUnitScaling", 1.0);
-      DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180 is trans");
+      DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180_is_trans");
+      DefineOptionalParameterWithDefaultValue(vdw12scale, "vdW-12-scale", 0.0);
+      DefineOptionalParameterWithDefaultValue(vdw13scale, "vdW-13-scale", 0.0);
       DefineOptionalParameterWithDefaultValue(vdw14scale, "vdW-14-scale", 0.0);
-      DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0);
-      DefineOptionalParameterWithDefaultValue(dielectric, "dielectric", 1.0);
+      DefineOptionalParameterWithDefaultValue(electrostatic12scale, "electrostatic-12-scale", 0.0)
+      DefineOptionalParameterWithDefaultValue(electrostatic13scale, "electrostatic-13-scale", 0.0)
+      DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0)
+      DefineOptionalParameterWithDefaultValue(GayBerneMu, "GayBerneMu", 2.0);
+      DefineOptionalParameterWithDefaultValue(GayBerneNu, "GayBerneNu", 1.0);
     }
 
+
+  void ForceFieldOptions::makeFortranOptions(ForceOptions& fortranForceOptions){
+    
+    fortranForceOptions.vdw12scale = this->getvdw12scale();
+    fortranForceOptions.vdw13scale = this->getvdw13scale();
+    fortranForceOptions.vdw14scale = this->getvdw14scale();
+    fortranForceOptions.electrostatic12scale = this->getelectrostatic12scale();
+    fortranForceOptions.electrostatic13scale = this->getelectrostatic13scale();
+    fortranForceOptions.electrostatic14scale = this->getelectrostatic14scale();
+    fortranForceOptions.GayBerneMu = this->getGayBerneMu();
+    fortranForceOptions.GayBerneNu = this->getGayBerneNu();
+
+
+    std::string DistanceMix = this->getDistanceMixingRule();
+    toUpper(DistanceMix);
+    if(DistanceMix == "ARITHMETIC"){
+      fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE;
+    }else if(DistanceMix == "GEOMETRIC"){
+      fortranForceOptions.DistanceMixingRule = GEOMETRIC_MIXING_RULE;
+    }else if(DistanceMix == "CUBIC"){
+      fortranForceOptions.DistanceMixingRule = CUBIC_MIXING_RULE;
+    }else{
+      fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE;
+    }
+    std::string EnergyMix = this->getEnergyMixingRule();  
+    toUpper(EnergyMix);
+    if(EnergyMix == "ARITHMETIC"){
+      fortranForceOptions.EnergyMixingRule = ARITHMETIC_MIXING_RULE;
+    }else if(EnergyMix == "GEOMETRIC"){
+      fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE;
+    }else if(EnergyMix == "HHG"){
+      fortranForceOptions.EnergyMixingRule = HHG_MIXING_RULE;
+    }else{
+      fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE;
+    }
+
+
+  }
+
 }