--- trunk/src/io/ForceFieldOptions.hpp	2005/12/05 22:23:57	788
+++ trunk/src/io/ForceFieldOptions.hpp	2006/06/05 18:24:45	981
@@ -45,6 +45,8 @@
 #include "utils/ParameterManager.hpp"
 #include "utils/StringUtils.hpp"
 #include "io/ParamConstraint.hpp"
+#define __C
+#include "UseTheForce/fForceOptions.h"
 
 namespace oopse {
   
@@ -54,51 +56,41 @@ namespace oopse {
     DeclareParameter(DistanceMixingRule, std::string);
     DeclareParameter(DistanceType, std::string);
     DeclareParameter(EnergyMixingRule, std::string);
-    DeclareParameter(EnergyUnitScaling, double);
-    DeclareParameter(DistanceUnitScaling, double);
-    DeclareParameter(AngleUnitScaling, double);
+    DeclareParameter(CutoffPolicy, std::string);
+    DeclareParameter(EnergyUnitScaling, RealType);
+    DeclareParameter(DistanceUnitScaling, RealType);
+    DeclareParameter(AngleUnitScaling, RealType);
     DeclareParameter(TorsionAngleConvention, std::string);
-    DeclareParameter(vdw14scale, double);
-    DeclareParameter(electrostatic14scale, double);
-    DeclareParameter(dielectric, double);
+    DeclareParameter(vdw14scale, RealType);
+    DeclareParameter(electrostatic14scale, RealType);
+    DeclareParameter(dielectric, RealType);
+    DeclareParameter(GayBerneMu, RealType);
+    DeclareParameter(GayBerneNu, RealType);
     
   public:
-    ForceFieldOptions() {
-      DefineOptionalParameter(Name, "Name");
-      DefineOptionalParameterWithDefaultValue(vdWtype, "vdWtype", "Lennard-Jones");
-      DefineOptionalParameterWithDefaultValue(DistanceMixingRule, "DistanceMixingRule", "arithmetic");
-      DefineOptionalParameterWithDefaultValue(DistanceType, "DistanceType", "sigma");
-      DefineOptionalParameterWithDefaultValue(EnergyMixingRule, "EnergyMixingRule", "geometric");
-      DefineOptionalParameterWithDefaultValue(EnergyUnitScaling, "EnergyUnitScaling", 1.0);
-      DefineOptionalParameterWithDefaultValue(DistanceUnitScaling, "DistanceUnitScaling", 1.0);
-      DefineOptionalParameterWithDefaultValue(AngleUnitScaling, "AngleUnitScaling", 1.0);
-      DefineOptionalParameterWithDefaultValue(TorsionAngleConvention, "TorsionAngleConvention", "180 is trans");
-      DefineOptionalParameterWithDefaultValue(vdw14scale, "vdW-14-scale", 0.0);
-      DefineOptionalParameterWithDefaultValue(electrostatic14scale, "electrostatic-14-scale", 0.0);
-      DefineOptionalParameterWithDefaultValue(dielectric, "dielectric", 1.0);
-    }
-        
+    ForceFieldOptions();
     ForceFieldOptions(const ForceFieldOptions&);
     ForceFieldOptions& operator = (const ForceFieldOptions&);
     
     void validateOptions() {
       CheckParameter(vdWtype, isEqualIgnoreCase(std::string("Lennard-Jones")));
-      CheckParameter(DistanceMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")));
+      CheckParameter(DistanceMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")) || isEqualIgnoreCase(std::string("cubic")));
       CheckParameter(DistanceType, isEqualIgnoreCase(std::string("sigma")) || isEqualIgnoreCase(std::string("Rmin")));
-      CheckParameter(EnergyMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")));
+      CheckParameter(EnergyMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")) || isEqualIgnoreCase(std::string("hhg")));
       CheckParameter(TorsionAngleConvention, isEqualIgnoreCase(std::string("180 is trans")) || isEqualIgnoreCase(std::string("0 is trans")));
-    }
+      CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL")));
+   }
     
     bool setData(const std::string& keyword, const std::string& value) {
       bool result;
       ParamMap::iterator i =parameters_.find(keyword);
       if (i != parameters_.end()) {
-        if(isType<int>(value)){
+        if(isInteger(value)){
           int ival = lexi_cast<int>(value);
           result = i->second->setData(ival);
         }      
-        else if (isType<double>(value)){
-          double dval = lexi_cast<double>(value);
+        else if (isType<RealType>(value)){
+          RealType dval = lexi_cast<RealType>(value);
           result = i->second->setData(dval);
         } else{
           result = i->second->setData(value);
@@ -111,7 +103,8 @@ namespace oopse {
       
       return result;
     }
-    
+
+    void makeFortranOptions(ForceOptions & fortranForceOptions);
   private:
     typedef std::map<std::string, ParameterBase*> ParamMap;
     ParamMap parameters_;