--- trunk/src/io/ForceFieldOptions.hpp	2005/11/21 22:59:36	765
+++ trunk/src/io/ForceFieldOptions.hpp	2006/05/17 21:51:42	963
@@ -39,36 +39,74 @@
  * such damages.
  */
  
-#ifndef IO_FORCEFIELDOPTIONS_HPP
-#define IO_FORCEFIELDOPTIONS_HPP
-#include "utils/simError.h"
-#include "utils/ParameterManager.hpp"
-#include "io/ParamConstraint.hpp"
-namespace oopse {
-  
-  class ForceFieldOptions {
-    DeclareParameter(MixingRule, std::string);
-
-    public:
-        ForceFieldOptions() {
-          DefineOptionalParameter(MixingRule, "arithmetic");
-        }
-        
-        ForceFieldOptions(const ForceFieldOptions&);
-        ForceFieldOptions& operator = (const ForceFieldOptions&);
-
-        void validateOptions() {
-          CheckParameter(MixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")));
-
-        }
-
-        bool setData(const std::string& keyword, const std::string& value);
-
-    private:
-        typedef std::map<std::string, ParameterBase*> ParamMap;
-        ParamMap parameters_;                  
-  };
-  
-}
-
-#endif
+#ifndef IO_FORCEFIELDOPTIONS_HPP
+#define IO_FORCEFIELDOPTIONS_HPP
+#include "utils/simError.h"
+#include "utils/ParameterManager.hpp"
+#include "utils/StringUtils.hpp"
+#include "io/ParamConstraint.hpp"
+#define __C
+#include "UseTheForce/fForceOptions.h"
+
+namespace oopse {
+  
+  class ForceFieldOptions {
+    DeclareParameter(Name, std::string);
+    DeclareParameter(vdWtype, std::string);
+    DeclareParameter(DistanceMixingRule, std::string);
+    DeclareParameter(DistanceType, std::string);
+    DeclareParameter(EnergyMixingRule, std::string);
+    DeclareParameter(CutoffPolicy, std::string);
+    DeclareParameter(EnergyUnitScaling, RealType);
+    DeclareParameter(DistanceUnitScaling, RealType);
+    DeclareParameter(AngleUnitScaling, RealType);
+    DeclareParameter(TorsionAngleConvention, std::string);
+    DeclareParameter(vdw14scale, RealType);
+    DeclareParameter(electrostatic14scale, RealType);
+    DeclareParameter(dielectric, RealType);
+    
+  public:
+    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(DistanceType, isEqualIgnoreCase(std::string("sigma")) || isEqualIgnoreCase(std::string("Rmin")));
+      CheckParameter(EnergyMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")));
+      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(isInteger(value)){
+          int ival = lexi_cast<int>(value);
+          result = i->second->setData(ival);
+        }      
+        else if (isType<RealType>(value)){
+          RealType dval = lexi_cast<RealType>(value);
+          result = i->second->setData(dval);
+        } else{
+          result = i->second->setData(value);
+        }
+      } else {
+        sprintf(painCave.errMsg,  "%s is an unrecognized keyword\n", keyword.c_str() );
+        painCave.isFatal = 0;
+        simError();        
+      }
+      
+      return result;
+    }
+
+    void makeFortranOptions(ForceOptions & fortranForceOptions);
+  private:
+    typedef std::map<std::string, ParameterBase*> ParamMap;
+    ParamMap parameters_;                  
+  };
+  
+}
+#endif